Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64569.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= 64571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 20-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00925 SCF Done: E(RwB97XD) = -1794.99345743 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08967 -24.85772 -24.84770 -19.27859 -14.55695 Alpha occ. eigenvalues -- -14.49464 -14.46290 -14.46285 -14.45655 -10.40509 Alpha occ. eigenvalues -- -10.40111 -10.38897 -10.37940 -10.37840 -10.35960 Alpha occ. eigenvalues -- -10.35768 -10.35303 -10.35240 -10.35203 -10.34284 Alpha occ. eigenvalues -- -10.33718 -10.33171 -10.33035 -10.32920 -10.32504 Alpha occ. eigenvalues -- -10.32249 -10.32239 -10.32083 -10.31772 -10.31517 Alpha occ. eigenvalues -- -10.29214 -8.10921 -6.05826 -6.05461 -6.05159 Alpha occ. eigenvalues -- -1.34352 -1.33879 -1.20292 -1.14530 -1.08396 Alpha occ. eigenvalues -- -1.02186 -1.01786 -0.98504 -0.98399 -0.95909 Alpha occ. eigenvalues -- -0.93001 -0.91164 -0.90189 -0.87503 -0.86838 Alpha occ. eigenvalues -- -0.86741 -0.84733 -0.83052 -0.77316 -0.75555 Alpha occ. eigenvalues -- -0.73799 -0.73679 -0.73498 -0.72408 -0.70439 Alpha occ. eigenvalues -- -0.69757 -0.68447 -0.66200 -0.65504 -0.64204 Alpha occ. eigenvalues -- -0.63641 -0.63223 -0.61445 -0.61112 -0.59203 Alpha occ. eigenvalues -- -0.58759 -0.57870 -0.57039 -0.56656 -0.56169 Alpha occ. eigenvalues -- -0.55684 -0.54878 -0.54079 -0.53805 -0.53195 Alpha occ. eigenvalues -- -0.52714 -0.52468 -0.52273 -0.51972 -0.51310 Alpha occ. eigenvalues -- -0.50319 -0.49444 -0.49047 -0.48038 -0.47697 Alpha occ. eigenvalues -- -0.46480 -0.46299 -0.45833 -0.45369 -0.45094 Alpha occ. eigenvalues -- -0.44925 -0.44638 -0.44365 -0.44029 -0.43296 Alpha occ. eigenvalues -- -0.42177 -0.41351 -0.38877 -0.38043 -0.37859 Alpha occ. eigenvalues -- -0.37621 -0.36413 -0.35876 -0.35445 -0.34958 Alpha occ. eigenvalues -- -0.34236 -0.32725 -0.30366 Alpha virt. eigenvalues -- -0.00111 0.03712 0.05073 0.05304 0.06175 Alpha virt. eigenvalues -- 0.06805 0.08267 0.10659 0.11042 0.11708 Alpha virt. eigenvalues -- 0.15526 0.16117 0.17319 0.18071 0.18194 Alpha virt. eigenvalues -- 0.19704 0.20104 0.20552 0.21075 0.22154 Alpha virt. eigenvalues -- 0.22225 0.22762 0.22900 0.23272 0.24220 Alpha virt. eigenvalues -- 0.24668 0.24842 0.25035 0.25827 0.26072 Alpha virt. eigenvalues -- 0.26479 0.27205 0.27786 0.28260 0.28725 Alpha virt. eigenvalues -- 0.29217 0.29619 0.29878 0.31085 0.32113 Alpha virt. eigenvalues -- 0.32773 0.32933 0.33486 0.34522 0.34909 Alpha virt. eigenvalues -- 0.36478 0.37473 0.37913 0.37948 0.39736 Alpha virt. eigenvalues -- 0.40440 0.41015 0.42080 0.42972 0.44399 Alpha virt. eigenvalues -- 0.45300 0.45697 0.46498 0.47877 0.48007 Alpha virt. eigenvalues -- 0.51063 0.51501 0.51854 0.52985 0.56054 Alpha virt. eigenvalues -- 0.56311 0.57596 0.57798 0.58539 0.59523 Alpha virt. eigenvalues -- 0.59598 0.59845 0.60295 0.60844 0.61873 Alpha virt. eigenvalues -- 0.61980 0.62542 0.62704 0.62882 0.64007 Alpha virt. eigenvalues -- 0.64303 0.65059 0.65347 0.66056 0.66154 Alpha virt. eigenvalues -- 0.66343 0.66683 0.67172 0.67466 0.67920 Alpha virt. eigenvalues -- 0.68790 0.68936 0.69706 0.69904 0.70859 Alpha virt. eigenvalues -- 0.71355 0.72658 0.73016 0.73333 0.73425 Alpha virt. eigenvalues -- 0.73855 0.74261 0.74376 0.74670 0.75789 Alpha virt. eigenvalues -- 0.76511 0.77810 0.78757 0.79616 0.80423 Alpha virt. eigenvalues -- 0.80530 0.81548 0.82447 0.82783 0.83842 Alpha virt. eigenvalues -- 0.84586 0.85217 0.86127 0.86482 0.86880 Alpha virt. eigenvalues -- 0.87091 0.87619 0.87920 0.88659 0.89138 Alpha virt. eigenvalues -- 0.89522 0.90395 0.90629 0.91109 0.91665 Alpha virt. eigenvalues -- 0.91948 0.92304 0.92334 0.93640 0.94197 Alpha virt. eigenvalues -- 0.94836 0.94952 0.95928 0.96210 0.96241 Alpha virt. eigenvalues -- 0.96992 0.97403 0.98028 0.98584 0.99295 Alpha virt. eigenvalues -- 1.00272 1.01316 1.01695 1.02909 1.03627 Alpha virt. eigenvalues -- 1.03733 1.04578 1.06068 1.06293 1.06868 Alpha virt. eigenvalues -- 1.07457 1.07884 1.08377 1.09870 1.10493 Alpha virt. eigenvalues -- 1.11944 1.12565 1.13062 1.15232 1.16668 Alpha virt. eigenvalues -- 1.17879 1.19443 1.20312 1.21293 1.21818 Alpha virt. eigenvalues -- 1.23174 1.23585 1.24688 1.24859 1.25854 Alpha virt. eigenvalues -- 1.26917 1.27588 1.29162 1.29809 1.30205 Alpha virt. eigenvalues -- 1.31052 1.31146 1.32099 1.33681 1.35049 Alpha virt. eigenvalues -- 1.35864 1.36855 1.37338 1.39070 1.39443 Alpha virt. eigenvalues -- 1.40152 1.40901 1.42686 1.43420 1.44123 Alpha virt. eigenvalues -- 1.44793 1.45187 1.45433 1.46040 1.46293 Alpha virt. eigenvalues -- 1.46577 1.47138 1.47691 1.48215 1.49486 Alpha virt. eigenvalues -- 1.51026 1.51293 1.51678 1.52649 1.53475 Alpha virt. eigenvalues -- 1.54164 1.55726 1.56516 1.57246 1.58371 Alpha virt. eigenvalues -- 1.59946 1.60052 1.60166 1.61486 1.62444 Alpha virt. eigenvalues -- 1.65190 1.67190 1.68667 1.70792 1.71265 Alpha virt. eigenvalues -- 1.72672 1.73899 1.75740 1.76855 1.78533 Alpha virt. eigenvalues -- 1.80295 1.81373 1.83100 1.83520 1.83662 Alpha virt. eigenvalues -- 1.84635 1.85234 1.85549 1.86718 1.87827 Alpha virt. eigenvalues -- 1.88460 1.88803 1.89235 1.89790 1.90172 Alpha virt. eigenvalues -- 1.90376 1.91416 1.93099 1.93829 1.94458 Alpha virt. eigenvalues -- 1.95459 1.96752 1.97189 1.98319 1.99701 Alpha virt. eigenvalues -- 2.00014 2.00686 2.00981 2.01485 2.01681 Alpha virt. eigenvalues -- 2.02032 2.02423 2.03500 2.04176 2.04936 Alpha virt. eigenvalues -- 2.05066 2.05997 2.06485 2.06947 2.08308 Alpha virt. eigenvalues -- 2.09123 2.09336 2.10404 2.12188 2.13545 Alpha virt. eigenvalues -- 2.13823 2.14517 2.14800 2.15076 2.16577 Alpha virt. eigenvalues -- 2.17285 2.17940 2.18794 2.19238 2.20206 Alpha virt. eigenvalues -- 2.20720 2.21315 2.23177 2.23736 2.24551 Alpha virt. eigenvalues -- 2.26327 2.27051 2.29217 2.30174 2.31001 Alpha virt. eigenvalues -- 2.32013 2.32860 2.33130 2.33862 2.34390 Alpha virt. eigenvalues -- 2.35550 2.35829 2.36317 2.36934 2.37719 Alpha virt. eigenvalues -- 2.38435 2.39283 2.39630 2.41124 2.41552 Alpha virt. eigenvalues -- 2.43493 2.43815 2.44053 2.45547 2.46176 Alpha virt. eigenvalues -- 2.47375 2.48340 2.48510 2.49398 2.49816 Alpha virt. eigenvalues -- 2.50715 2.52539 2.53675 2.54151 2.54972 Alpha virt. eigenvalues -- 2.56249 2.57244 2.57445 2.58272 2.58764 Alpha virt. eigenvalues -- 2.59158 2.60887 2.61896 2.62354 2.64017 Alpha virt. eigenvalues -- 2.64829 2.65636 2.66295 2.66499 2.67027 Alpha virt. eigenvalues -- 2.67330 2.67930 2.68471 2.69631 2.70085 Alpha virt. eigenvalues -- 2.70376 2.72535 2.73198 2.74434 2.74499 Alpha virt. eigenvalues -- 2.75554 2.77116 2.77646 2.78096 2.78447 Alpha virt. eigenvalues -- 2.80392 2.81626 2.83164 2.84115 2.84677 Alpha virt. eigenvalues -- 2.85508 2.86654 2.87988 2.88650 2.90670 Alpha virt. eigenvalues -- 2.91708 2.91952 2.92915 2.94814 2.97361 Alpha virt. eigenvalues -- 2.98269 2.99983 3.00122 3.02022 3.03427 Alpha virt. eigenvalues -- 3.05775 3.06468 3.10353 3.13401 3.13866 Alpha virt. eigenvalues -- 3.14432 3.15611 3.17708 3.19090 3.21439 Alpha virt. eigenvalues -- 3.22426 3.26549 3.27872 3.28081 3.28559 Alpha virt. eigenvalues -- 3.32809 3.34210 3.34974 3.39504 3.40661 Alpha virt. eigenvalues -- 3.44629 3.45009 3.47600 3.48910 3.54742 Alpha virt. eigenvalues -- 3.55627 3.56315 3.56843 3.58831 3.60864 Alpha virt. eigenvalues -- 3.62804 3.64889 3.65979 3.87348 3.89178 Alpha virt. eigenvalues -- 3.92896 4.04819 4.11855 4.14486 4.17231 Alpha virt. eigenvalues -- 4.17480 4.18950 4.22807 4.24082 4.24162 Alpha virt. eigenvalues -- 4.26302 4.27662 4.32026 4.36656 4.40707 Alpha virt. eigenvalues -- 4.45356 4.45673 4.50448 4.51373 4.52699 Alpha virt. eigenvalues -- 4.53032 4.57396 4.61338 4.69099 4.72671 Alpha virt. eigenvalues -- 4.72874 4.85193 4.95131 4.99839 5.40950 Alpha virt. eigenvalues -- 5.80749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.347773 -0.000072 -0.000000 0.000012 0.000028 -0.084576 2 F -0.000072 9.111641 -0.000001 0.000014 -0.001051 -0.000000 3 F -0.000000 -0.000001 9.086850 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.220422 -0.004844 0.003416 5 N 0.000028 -0.001051 -0.000000 -0.004844 6.735530 0.000017 6 N -0.084576 -0.000000 -0.000000 0.003416 0.000017 6.857282 7 N -0.000002 -0.000005 -0.000000 -0.014271 0.268811 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077150 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002346 0.000865 0.000000 0.226026 -0.040978 -0.003006 11 C -0.059271 -0.005600 -0.000000 -0.063034 0.003552 -0.062735 12 C 0.002654 -0.001801 -0.000000 -0.043454 0.235420 -0.003850 13 C -0.000189 -0.058051 0.000026 -0.056404 -0.010944 0.000057 14 C 0.002892 0.000083 -0.000000 -0.002761 -0.000082 -0.005350 15 C 0.307350 -0.000025 0.000000 -0.003222 0.000347 0.459661 16 C -0.000059 0.270064 0.003218 0.002974 -0.000232 -0.000002 17 C 0.000004 0.002831 0.003105 -0.006188 0.000634 0.000003 18 C -0.081695 -0.000000 -0.000000 0.000318 -0.000004 0.440363 19 C -0.000001 -0.037343 -0.036311 -0.000048 -0.000022 0.000000 20 C -0.000000 -0.000029 -0.040000 0.000985 0.000006 0.000000 21 C -0.000002 0.000389 0.000000 -0.000176 0.391503 -0.000000 22 C 0.315425 0.000000 0.000000 -0.000012 -0.000001 -0.110904 23 C -0.000000 0.002522 0.286607 -0.000015 0.000020 0.000000 24 C 0.003223 0.000000 -0.000000 0.000023 -0.000000 -0.067604 25 C 0.000000 -0.000001 0.000000 0.000178 -0.113123 -0.000000 26 C 0.000200 0.000000 0.000000 0.000000 0.000000 0.004401 27 C 0.000140 -0.000000 0.000000 -0.000118 0.000000 -0.006848 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 0.000804 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001402 0.012147 0.000000 0.003043 -0.000007 0.003679 33 H -0.001689 0.000168 0.000000 -0.000410 -0.035531 0.002240 34 H 0.001578 0.010799 0.000000 0.003352 -0.032467 0.000186 35 H 0.000205 -0.000001 -0.000000 0.007295 -0.000002 0.006963 36 H -0.000154 0.000005 0.000000 -0.000397 -0.000001 0.000233 37 H 0.000917 -0.000000 0.000000 0.000203 0.000001 -0.000303 38 H 0.000010 0.000001 0.000000 0.292966 -0.007304 0.000010 39 H 0.000000 -0.000018 -0.000019 0.019848 0.000043 -0.000000 40 H 0.000000 -0.000608 -0.001566 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000982 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001346 -0.000000 0.000000 -0.040627 -0.000000 43 H -0.027459 0.000000 -0.000000 -0.000000 0.000000 0.003676 44 H 0.000000 -0.000000 0.000000 0.000003 0.004602 -0.000000 45 H -0.000017 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000109 -0.000000 -0.000000 0.000518 -0.000000 0.016167 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002346 -0.059271 0.002654 2 F -0.000005 0.000012 0.000000 0.000865 -0.005600 -0.001801 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014271 -0.000011 -0.000000 0.226026 -0.063034 -0.043454 5 N 0.268811 -0.077150 0.000000 -0.040978 0.003552 0.235420 6 N 0.000002 0.000000 -0.000000 -0.003006 -0.062735 -0.003850 7 N 6.815780 -0.065228 -0.000000 -0.000685 0.000049 -0.054747 8 N -0.065228 6.734197 0.000000 -0.000127 0.000000 0.005221 9 N -0.000000 0.000000 6.690146 -0.000000 0.000000 0.000000 10 C -0.000685 -0.000127 -0.000000 4.914000 0.355281 0.340192 11 C 0.000049 0.000000 0.000000 0.355281 5.116510 -0.051571 12 C -0.054747 0.005221 0.000000 0.340192 -0.051571 5.028182 13 C -0.001045 -0.000657 -0.000000 0.284500 -0.066633 -0.068071 14 C -0.000001 -0.000000 -0.000000 -0.044045 0.353677 0.004916 15 C -0.000017 0.000000 0.000000 -0.040267 0.320850 -0.007645 16 C 0.000031 -0.000182 0.000000 -0.050134 0.000089 -0.004942 17 C 0.000778 -0.000131 -0.000000 -0.041153 -0.003345 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000125 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000086 -0.000000 -0.000000 0.000000 0.000000 43 H 0.463760 -0.000000 0.001736 -0.000008 -0.000001 0.000000 44 H -0.000000 0.493116 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001736 -0.000000 0.533342 -0.000118 -0.003689 0.000013 46 H -0.000008 -0.000000 -0.000118 0.516890 0.000012 -0.003709 47 H -0.000001 0.000000 -0.003689 0.000012 0.511572 -0.000120 48 H 0.000000 0.000000 0.000013 -0.003709 -0.000120 0.512816 Mulliken charges: 1 1 S 0.276400 2 F -0.308280 3 F -0.300926 4 O -0.586233 5 N -0.276145 6 N -0.453870 7 N -0.325296 8 N -0.505811 9 N -0.511000 10 C 0.244846 11 C -0.131275 12 C -0.106249 13 C -0.006502 14 C -0.358710 15 C 0.046633 16 C 0.336961 17 C -0.149000 18 C 0.247208 19 C -0.245867 20 C -0.193404 21 C 0.261479 22 C -0.382735 23 C 0.369274 24 C 0.068133 25 C 0.202675 26 C -0.159188 27 C -0.148966 28 C -0.121879 29 C -0.117410 30 C 0.046647 31 C 0.264997 32 H 0.148002 33 H 0.188058 34 H 0.173889 35 H 0.155780 36 H 0.134118 37 H 0.137562 38 H 0.347805 39 H 0.159954 40 H 0.179941 41 H 0.165514 42 H 0.198616 43 H 0.198112 44 H 0.174696 45 H 0.153364 46 H 0.164817 47 H 0.172009 48 H 0.171256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276400 2 F -0.308280 3 F -0.300926 4 O -0.238428 5 N -0.276145 6 N -0.453870 7 N -0.325296 8 N -0.505811 9 N -0.511000 10 C 0.244846 11 C 0.016727 12 C 0.255698 13 C -0.006502 14 C 0.068750 15 C 0.046633 16 C 0.336961 17 C 0.010954 18 C 0.247208 19 C -0.065926 20 C -0.027890 21 C 0.460095 22 C -0.184623 23 C 0.369274 24 C 0.068133 25 C 0.377371 26 C -0.005824 27 C 0.015850 28 C 0.050130 29 C 0.053846 30 C 0.046647 31 C 0.264997 Electronic spatial extent (au): = 17232.9202 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7751 Y= -3.3080 Z= 5.0750 Tot= 7.7136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.6661 YY= -189.6324 ZZ= -166.1416 XY= -5.3351 XZ= 25.7443 YZ= -6.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1861 YY= 11.8476 ZZ= 35.3384 XY= -5.3351 XZ= 25.7443 YZ= -6.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -574.8417 YYY= 12.1695 ZZZ= -40.4040 XYY= 10.2553 XXY= -153.5077 XXZ= 218.8358 XZZ= -30.3009 YZZ= 14.1108 YYZ= -35.0308 XYZ= 21.1002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25137.8740 YYYY= -2847.7557 ZZZZ= -1923.6304 XXXY= -714.6425 XXXZ= 1616.3494 YYYX= 368.5809 YYYZ= 90.4715 ZZZX= 47.0950 ZZZY= 176.1056 XXYY= -3849.6820 XXZZ= -3359.2862 YYZZ= -788.8179 XXYZ= 99.5009 YYXZ= 60.7627 ZZXY= -33.4113 N-N= 3.106675859423D+03 E-N=-1.041398941149D+04 KE= 1.781682236393D+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 0.000950179 0.000430964 -0.001172926 2 9 -0.000320943 -0.000006365 -0.001469415 3 9 -0.002139358 -0.000204911 -0.000555901 4 8 0.001148019 0.001122361 -0.001554046 5 7 -0.001891610 0.000830440 0.000728958 6 7 0.000779297 0.000255424 -0.001571560 7 7 -0.000814580 0.001162912 0.000311277 8 7 -0.000353376 0.001104550 -0.001022220 9 7 0.001076407 0.000384352 -0.000516304 10 6 -0.001145858 -0.000684547 0.001834480 11 6 -0.000442380 0.000002391 0.000460376 12 6 0.000277147 -0.001095630 0.000724897 13 6 0.000239087 0.000127380 -0.000463317 14 6 -0.000192732 -0.000031422 0.000407129 15 6 -0.001599287 -0.000695755 0.002047835 16 6 0.000318816 -0.000306716 0.001751500 17 6 0.000548610 0.000004783 0.000195404 18 6 0.000186625 -0.000076468 0.000658709 19 6 -0.000689903 -0.000036627 -0.000014445 20 6 -0.000908107 0.000096233 -0.000757285 21 6 0.001696417 -0.003840897 0.002405480 22 6 0.000036761 -0.000126131 0.000065048 23 6 0.003153608 0.000225763 0.000949675 24 6 -0.000474067 0.000020997 0.000158429 25 6 0.001069727 0.001262753 -0.002614479 26 6 0.000426801 -0.000526848 0.001058936 27 6 0.000326779 0.000050537 -0.000170493 28 6 0.001178471 -0.000105866 0.000642846 29 6 -0.000157579 0.000709713 -0.001886670 30 6 -0.000412371 -0.000144537 0.000210638 31 6 -0.001814029 -0.000575612 0.000718693 32 1 0.000367497 -0.000002590 -0.000443036 33 1 -0.000305427 0.000297465 0.000379911 34 1 0.000225030 0.000374796 -0.000234299 35 1 -0.000098411 -0.000420064 -0.000355758 36 1 0.000120554 -0.000056693 -0.000045247 37 1 -0.000124150 0.000101919 0.000002327 38 1 -0.000565616 -0.000157651 -0.000388661 39 1 -0.000536117 0.000141527 -0.000326483 40 1 0.000078832 -0.000026511 0.000224182 41 1 0.000273314 0.000038251 -0.000214838 42 1 0.000295790 -0.000032517 0.000070596 43 1 -0.000040329 -0.000143991 0.000273914 44 1 0.000075975 0.000088274 -0.000269484 45 1 0.000210047 0.000284796 -0.000262024 46 1 0.000718805 0.000422620 -0.000362387 47 1 -0.000348286 -0.000199280 0.000403172 48 1 -0.000404080 -0.000043573 -0.000013135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840897 RMS 0.000874024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293975 RMS 0.000555886 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-4.79329801D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06574782 RMS(Int)= 0.00120017 Iteration 2 RMS(Cart)= 0.00221002 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00083 0.00000 -0.00266 -0.00266 3.30130 R2 3.24638 -0.00075 0.00000 -0.00260 -0.00261 3.24378 R3 2.56060 -0.00149 0.00000 -0.00275 -0.00275 2.55784 R4 2.52750 0.00222 0.00000 0.00384 0.00384 2.53133 R5 2.65149 0.00217 0.00000 0.00480 0.00480 2.65629 R6 1.83721 -0.00003 0.00000 -0.00005 -0.00005 1.83716 R7 2.55584 0.00154 0.00000 0.00251 0.00252 2.55836 R8 2.73556 0.00052 0.00000 0.00135 0.00135 2.73692 R9 2.53819 -0.00199 0.00000 -0.00365 -0.00365 2.53454 R10 2.44617 0.00218 0.00000 0.00336 0.00336 2.44953 R11 2.60405 0.00137 0.00000 0.00293 0.00293 2.60698 R12 2.49908 -0.00074 0.00000 -0.00125 -0.00125 2.49783 R13 2.49408 0.00329 0.00000 0.00551 0.00551 2.49959 R14 2.55890 0.00132 0.00000 0.00270 0.00270 2.56160 R15 2.19080 0.00125 0.00000 0.00098 0.00098 2.19177 R16 2.94671 0.00062 0.00000 0.00229 0.00229 2.94900 R17 2.92662 0.00047 0.00000 0.00170 0.00170 2.92832 R18 2.90230 0.00012 0.00000 0.00040 0.00040 2.90271 R19 2.89486 0.00023 0.00000 0.00079 0.00079 2.89565 R20 2.84680 0.00069 0.00000 0.00219 0.00219 2.84899 R21 2.06837 -0.00053 0.00000 -0.00154 -0.00154 2.06682 R22 2.06351 -0.00020 0.00000 -0.00057 -0.00057 2.06294 R23 2.05867 -0.00041 0.00000 -0.00118 -0.00118 2.05749 R24 2.63214 0.00035 0.00000 0.00074 0.00074 2.63288 R25 2.63539 0.00055 0.00000 0.00120 0.00120 2.63659 R26 2.06037 0.00003 0.00000 0.00009 0.00009 2.06046 R27 2.06488 -0.00008 0.00000 -0.00024 -0.00024 2.06464 R28 2.06478 -0.00013 0.00000 -0.00038 -0.00038 2.06440 R29 2.61437 0.00009 0.00000 0.00017 0.00017 2.61454 R30 2.62676 0.00021 0.00000 0.00046 0.00046 2.62722 R31 2.04691 -0.00009 0.00000 -0.00026 -0.00026 2.04665 R32 2.58391 -0.00009 0.00000 -0.00028 -0.00029 2.58363 R33 2.78823 0.00037 0.00000 0.00105 0.00105 2.78928 R34 2.61980 0.00004 0.00000 0.00006 0.00006 2.61986 R35 2.04529 0.00012 0.00000 0.00033 0.00033 2.04562 R36 2.61784 0.00012 0.00000 0.00024 0.00024 2.61808 R37 2.04672 0.00012 0.00000 0.00032 0.00032 2.04705 R38 2.04190 -0.00004 0.00000 -0.00012 -0.00012 2.04179 R39 2.04029 0.00019 0.00000 0.00052 0.00052 2.04081 R40 2.64413 0.00092 0.00000 0.00202 0.00202 2.64615 R41 2.64447 0.00125 0.00000 0.00272 0.00272 2.64719 R42 2.04113 0.00025 0.00000 0.00070 0.00070 2.04183 R43 2.61823 -0.00021 0.00000 -0.00042 -0.00042 2.61781 R44 2.05019 -0.00035 0.00000 -0.00100 -0.00100 2.04920 R45 2.61914 -0.00037 0.00000 -0.00078 -0.00078 2.61836 R46 2.04829 -0.00040 0.00000 -0.00112 -0.00112 2.04717 R47 2.64374 0.00091 0.00000 0.00200 0.00200 2.64574 R48 2.04881 -0.00007 0.00000 -0.00020 -0.00020 2.04860 R49 2.64303 0.00059 0.00000 0.00127 0.00127 2.64430 R50 2.04895 -0.00001 0.00000 -0.00003 -0.00003 2.04891 R51 2.71402 -0.00078 0.00000 -0.00194 -0.00194 2.71209 A1 1.55845 0.00096 0.00000 0.00290 0.00290 1.56135 A2 1.87784 -0.00001 0.00000 -0.00008 -0.00008 1.87777 A3 2.09540 0.00005 0.00000 0.00070 0.00070 2.09610 A4 1.90896 0.00054 0.00000 0.00173 0.00172 1.91068 A5 2.27108 -0.00058 0.00000 -0.00183 -0.00183 2.26925 A6 1.95549 -0.00055 0.00000 -0.00100 -0.00099 1.95449 A7 1.78950 0.00135 0.00000 0.00458 0.00458 1.79407 A8 1.78867 0.00110 0.00000 0.00624 0.00623 1.79490 A9 1.87492 0.00052 0.00000 0.00496 0.00496 1.87988 A10 1.90145 -0.00000 0.00000 0.00088 0.00088 1.90232 A11 1.93076 -0.00043 0.00000 -0.00441 -0.00440 1.92636 A12 1.92493 -0.00022 0.00000 -0.00008 -0.00008 1.92485 A13 1.90748 -0.00015 0.00000 -0.00155 -0.00155 1.90593 A14 1.92378 0.00029 0.00000 0.00029 0.00029 1.92406 A15 1.94117 0.00018 0.00000 0.00333 0.00330 1.94446 A16 1.95599 0.00032 0.00000 0.00555 0.00553 1.96152 A17 1.85677 -0.00011 0.00000 -0.00244 -0.00243 1.85434 A18 1.92366 -0.00006 0.00000 0.00239 0.00236 1.92602 A19 1.90601 -0.00030 0.00000 -0.00718 -0.00717 1.89883 A20 1.87740 -0.00006 0.00000 -0.00244 -0.00243 1.87497 A21 1.93398 -0.00029 0.00000 -0.00114 -0.00114 1.93284 A22 1.89845 -0.00028 0.00000 -0.00356 -0.00355 1.89489 A23 1.88031 0.00008 0.00000 -0.00001 -0.00001 1.88030 A24 1.89405 0.00050 0.00000 0.00405 0.00404 1.89809 A25 1.94716 0.00019 0.00000 0.00221 0.00221 1.94937 A26 1.90931 -0.00022 0.00000 -0.00179 -0.00180 1.90751 A27 2.14859 -0.00042 0.00000 -0.00174 -0.00174 2.14685 A28 2.10376 0.00038 0.00000 0.00147 0.00147 2.10523 A29 2.03083 0.00004 0.00000 0.00027 0.00027 2.03110 A30 1.91742 0.00084 0.00000 0.00591 0.00591 1.92333 A31 1.92912 0.00002 0.00000 -0.00022 -0.00023 1.92889 A32 1.92044 -0.00021 0.00000 -0.00169 -0.00169 1.91875 A33 1.90273 -0.00037 0.00000 -0.00158 -0.00158 1.90115 A34 1.89941 -0.00024 0.00000 -0.00084 -0.00084 1.89857 A35 1.89425 -0.00005 0.00000 -0.00169 -0.00170 1.89256 A36 1.98608 -0.00051 0.00000 -0.00150 -0.00151 1.98458 A37 2.11604 -0.00015 0.00000 -0.00087 -0.00090 2.11514 A38 2.18106 0.00066 0.00000 0.00239 0.00237 2.18343 A39 2.08232 -0.00010 0.00000 -0.00041 -0.00042 2.08190 A40 2.04158 0.00011 0.00000 0.00043 0.00043 2.04200 A41 2.15927 -0.00001 0.00000 0.00001 0.00001 2.15928 A42 2.13214 0.00002 0.00000 0.00025 0.00025 2.13238 A43 2.05324 0.00062 0.00000 0.00381 0.00381 2.05705 A44 2.09778 -0.00064 0.00000 -0.00403 -0.00403 2.09375 A45 2.00225 0.00012 0.00000 0.00056 0.00056 2.00281 A46 2.06900 0.00118 0.00000 0.00468 0.00468 2.07368 A47 2.21183 -0.00129 0.00000 -0.00517 -0.00518 2.20665 A48 2.04817 -0.00027 0.00000 -0.00126 -0.00126 2.04691 A49 2.11288 -0.00008 0.00000 -0.00070 -0.00070 2.11218 A50 2.12214 0.00035 0.00000 0.00195 0.00195 2.12409 A51 2.06896 -0.00041 0.00000 -0.00177 -0.00177 2.06719 A52 2.12213 -0.00013 0.00000 -0.00120 -0.00120 2.12092 A53 2.09210 0.00054 0.00000 0.00297 0.00297 2.09507 A54 1.93071 -0.00122 0.00000 -0.00505 -0.00505 1.92566 A55 2.13981 0.00037 0.00000 0.00104 0.00104 2.14085 A56 2.21266 0.00085 0.00000 0.00400 0.00401 2.21667 A57 1.92247 -0.00002 0.00000 -0.00095 -0.00096 1.92152 A58 2.11293 -0.00023 0.00000 -0.00104 -0.00104 2.11189 A59 2.24770 0.00025 0.00000 0.00198 0.00198 2.24969 A60 2.06983 -0.00020 0.00000 -0.00080 -0.00080 2.06903 A61 2.08636 -0.00042 0.00000 -0.00169 -0.00169 2.08467 A62 2.12700 0.00063 0.00000 0.00249 0.00249 2.12949 A63 2.12525 -0.00115 0.00000 -0.00462 -0.00462 2.12062 A64 2.08022 0.00111 0.00000 0.00437 0.00437 2.08459 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00178 0.00000 -0.00739 -0.00739 1.99936 A67 2.12263 0.00073 0.00000 0.00273 0.00273 2.12537 A68 2.15379 0.00104 0.00000 0.00465 0.00465 2.15844 A69 2.10748 -0.00012 0.00000 -0.00039 -0.00039 2.10709 A70 2.09977 0.00030 0.00000 0.00169 0.00169 2.10146 A71 2.07583 -0.00018 0.00000 -0.00126 -0.00126 2.07457 A72 2.10492 0.00036 0.00000 0.00171 0.00171 2.10663 A73 2.07236 0.00064 0.00000 0.00427 0.00427 2.07662 A74 2.10590 -0.00100 0.00000 -0.00598 -0.00598 2.09992 A75 2.09066 -0.00046 0.00000 -0.00195 -0.00195 2.08871 A76 2.10245 -0.00035 0.00000 -0.00262 -0.00262 2.09982 A77 2.09006 0.00081 0.00000 0.00458 0.00458 2.09464 A78 2.09290 -0.00087 0.00000 -0.00389 -0.00389 2.08901 A79 2.10093 0.00002 0.00000 -0.00065 -0.00065 2.10028 A80 2.08936 0.00085 0.00000 0.00454 0.00454 2.09389 A81 2.09263 0.00105 0.00000 0.00429 0.00429 2.09692 A82 2.09353 -0.00032 0.00000 -0.00134 -0.00134 2.09219 A83 2.09702 -0.00072 0.00000 -0.00294 -0.00294 2.09408 A84 3.14024 0.00004 0.00000 0.00215 0.00215 3.14239 A85 3.14086 -0.00001 0.00000 -0.00032 -0.00032 3.14054 D1 0.00697 -0.00003 0.00000 -0.00057 -0.00057 0.00641 D2 -3.13308 -0.00017 0.00000 -0.01108 -0.01106 3.13904 D3 -0.00645 0.00007 0.00000 0.00320 0.00321 -0.00324 D4 3.12260 0.00006 0.00000 0.00243 0.00243 3.12502 D5 -2.81356 -0.00046 0.00000 -0.02575 -0.02575 -2.83931 D6 -0.72837 -0.00043 0.00000 -0.02251 -0.02251 -0.75088 D7 1.38894 -0.00035 0.00000 -0.02436 -0.02436 1.36458 D8 3.03445 -0.00007 0.00000 -0.00121 -0.00122 3.03323 D9 0.01316 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-0.00424 -3.13192 D28 -0.00823 0.00000 0.00000 -0.00027 -0.00026 -0.00850 D29 3.13958 0.00000 0.00000 0.00036 0.00036 3.13994 D30 -0.88913 -0.00017 0.00000 -0.04795 -0.04795 -0.93708 D31 1.27301 0.00012 0.00000 -0.03822 -0.03821 1.23480 D32 -2.96286 0.00015 0.00000 -0.03965 -0.03965 -3.00251 D33 -2.95924 -0.00035 0.00000 -0.05191 -0.05191 -3.01115 D34 -0.79711 -0.00006 0.00000 -0.04218 -0.04217 -0.83927 D35 1.25021 -0.00002 0.00000 -0.04361 -0.04361 1.20660 D36 1.20642 -0.00047 0.00000 -0.05121 -0.05122 1.15520 D37 -2.91463 -0.00017 0.00000 -0.04148 -0.04147 -2.95611 D38 -0.86731 -0.00014 0.00000 -0.04291 -0.04291 -0.91023 D39 1.24007 -0.00043 0.00000 -0.03099 -0.03099 1.20908 D40 -0.84327 -0.00023 0.00000 -0.02847 -0.02847 -0.87174 D41 -2.94806 -0.00040 0.00000 -0.03029 -0.03029 -2.97836 D42 -2.98929 0.00006 0.00000 -0.02448 -0.02449 -3.01378 D43 1.21055 0.00027 0.00000 -0.02197 -0.02197 1.18858 D44 -0.89424 0.00009 0.00000 -0.02379 -0.02379 -0.91803 D45 -0.88149 -0.00008 0.00000 -0.02628 -0.02628 -0.90777 D46 -2.96484 0.00013 0.00000 -0.02377 -0.02377 -2.98860 D47 1.21356 -0.00005 0.00000 -0.02559 -0.02559 1.18797 D48 -3.04800 -0.00012 0.00000 -0.07038 -0.07038 -3.11837 D49 0.09296 -0.00011 0.00000 -0.07004 -0.07004 0.02292 D50 1.17427 -0.00040 0.00000 -0.07286 -0.07286 1.10141 D51 -1.96796 -0.00040 0.00000 -0.07252 -0.07252 -2.04048 D52 -0.94395 -0.00021 0.00000 -0.07195 -0.07195 -1.01590 D53 2.19701 -0.00021 0.00000 -0.07161 -0.07161 2.12540 D54 1.11582 0.00025 0.00000 0.00888 0.00888 1.12471 D55 -0.98463 0.00015 0.00000 0.00717 0.00717 -0.97746 D56 -3.07650 0.00034 0.00000 0.01050 0.01050 -3.06600 D57 -1.06457 -0.00025 0.00000 -0.00244 -0.00244 -1.06700 D58 3.11816 -0.00035 0.00000 -0.00415 -0.00415 3.11401 D59 1.02630 -0.00016 0.00000 -0.00082 -0.00082 1.02548 D60 -3.12340 0.00004 0.00000 0.00344 0.00344 -3.11995 D61 1.05933 -0.00006 0.00000 0.00173 0.00173 1.06106 D62 -1.03253 0.00013 0.00000 0.00506 0.00506 -1.02747 D63 1.92321 -0.00003 0.00000 0.00701 0.00701 1.93023 D64 -1.21666 -0.00018 0.00000 -0.00472 -0.00473 -1.22139 D65 -2.18808 0.00040 0.00000 0.01714 0.01715 -2.17093 D66 0.95523 0.00025 0.00000 0.00541 0.00541 0.96064 D67 -0.11171 -0.00004 0.00000 0.00838 0.00838 -0.10333 D68 3.03160 -0.00019 0.00000 -0.00335 -0.00336 3.02824 D69 0.00127 -0.00013 0.00000 -0.00547 -0.00547 -0.00421 D70 3.13598 -0.00002 0.00000 -0.00086 -0.00086 3.13512 D71 -3.13971 -0.00013 0.00000 -0.00580 -0.00580 3.13767 D72 -0.00500 -0.00002 0.00000 -0.00119 -0.00119 -0.00619 D73 -3.13832 0.00003 0.00000 0.00113 0.00113 -3.13719 D74 0.01189 -0.00007 0.00000 -0.00324 -0.00325 0.00864 D75 0.00268 0.00003 0.00000 0.00145 0.00145 0.00413 D76 -3.13030 -0.00006 0.00000 -0.00292 -0.00293 -3.13323 D77 3.13809 0.00012 0.00000 0.00513 0.00513 -3.13996 D78 -0.00155 0.00009 0.00000 0.00386 0.00386 0.00231 D79 0.00323 0.00001 0.00000 0.00062 0.00062 0.00385 D80 -3.13641 -0.00001 0.00000 -0.00065 -0.00065 -3.13706 D81 0.00120 -0.00003 0.00000 -0.00117 -0.00116 0.00004 D82 -3.14144 -0.00002 0.00000 -0.00083 -0.00082 3.14093 D83 3.13397 0.00008 0.00000 0.00335 0.00335 3.13731 D84 -0.00867 0.00008 0.00000 0.00369 0.00369 -0.00498 D85 0.00502 -0.00010 0.00000 -0.00525 -0.00525 -0.00023 D86 -3.12278 -0.00008 0.00000 -0.00436 -0.00436 -3.12714 D87 3.13044 -0.00000 0.00000 0.00015 0.00013 3.13057 D88 0.00263 0.00001 0.00000 0.00103 0.00102 0.00366 D89 -2.94443 0.00006 0.00000 0.00474 0.00474 -2.93969 D90 0.19943 0.00008 0.00000 0.00552 0.00552 0.20496 D91 0.21389 -0.00002 0.00000 -0.00080 -0.00080 0.21309 D92 -2.92543 -0.00001 0.00000 -0.00002 -0.00002 -2.92545 D93 3.14106 0.00002 0.00000 0.00089 0.00089 -3.14124 D94 0.00103 -0.00001 0.00000 -0.00027 -0.00027 0.00076 D95 -0.00250 0.00005 0.00000 0.00216 0.00216 -0.00034 D96 3.14066 0.00002 0.00000 0.00100 0.00100 -3.14152 D97 3.14002 -0.00002 0.00000 -0.00063 -0.00063 3.13940 D98 -0.00315 0.00001 0.00000 0.00054 0.00054 -0.00261 D99 -0.00054 -0.00002 0.00000 -0.00096 -0.00096 -0.00150 D100 3.13947 0.00001 0.00000 0.00021 0.00021 3.13968 D101 -3.12909 -0.00001 0.00000 -0.00046 -0.00046 -3.12955 D102 0.02756 -0.00007 0.00000 -0.00289 -0.00289 0.02467 D103 0.01024 -0.00003 0.00000 -0.00124 -0.00124 0.00900 D104 -3.11630 -0.00008 0.00000 -0.00367 -0.00367 -3.11997 D105 3.13055 0.00002 0.00000 0.00100 0.00099 3.13154 D106 -0.01077 0.00007 0.00000 0.00315 0.00315 -0.00761 D107 -0.00884 0.00004 0.00000 0.00177 0.00176 -0.00707 D108 3.13303 0.00009 0.00000 0.00392 0.00392 3.13696 D109 -0.00455 -0.00000 0.00000 -0.00014 -0.00013 -0.00468 D110 -3.13937 -0.00003 0.00000 -0.00102 -0.00102 -3.14039 D111 3.12219 0.00005 0.00000 0.00228 0.00228 3.12448 D112 -0.01263 0.00003 0.00000 0.00140 0.00140 -0.01123 D113 0.00179 -0.00002 0.00000 -0.00092 -0.00092 0.00087 D114 -3.13868 0.00001 0.00000 0.00047 0.00047 -3.13821 D115 -3.14009 -0.00007 0.00000 -0.00311 -0.00310 3.13999 D116 0.00263 -0.00004 0.00000 -0.00172 -0.00171 0.00091 D117 -0.00265 0.00002 0.00000 0.00099 0.00099 -0.00166 D118 -3.14073 -0.00001 0.00000 -0.00050 -0.00050 -3.14122 D119 3.13222 0.00004 0.00000 0.00184 0.00185 3.13407 D120 -0.00585 0.00001 0.00000 0.00035 0.00036 -0.00550 D121 0.00402 -0.00001 0.00000 -0.00047 -0.00047 0.00356 D122 -3.14109 0.00002 0.00000 0.00103 0.00103 -3.14007 D123 -3.13869 -0.00004 0.00000 -0.00186 -0.00186 -3.14055 D124 -0.00062 -0.00001 0.00000 -0.00036 -0.00036 -0.00098 Item Value Threshold Converged? Maximum Force 0.003294 0.000002 NO RMS Force 0.000556 0.000001 NO Maximum Displacement 0.383608 0.000006 NO RMS Displacement 0.065917 0.000004 NO Predicted change in Energy=-2.539554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.771743 -1.687102 2.618933 2 9 0 -3.551764 -1.115395 1.739322 3 9 0 -6.970667 -0.996320 -1.449558 4 8 0 -0.813308 0.253673 -1.234567 5 7 0 -2.120858 2.033125 0.715220 6 7 0 1.551089 -1.051767 0.264770 7 7 0 -1.807185 2.746978 -0.391516 8 7 0 -3.648198 3.593101 0.592633 9 7 0 8.617261 0.975365 -1.713412 10 6 0 -1.518170 -0.212399 -0.111272 11 6 0 -0.883452 -1.572248 0.316801 12 6 0 -1.387552 0.825100 1.032317 13 6 0 -2.997236 -0.433388 -0.461940 14 6 0 -0.832155 -2.558907 -0.854459 15 6 0 0.488091 -1.401443 0.918975 16 6 0 -3.940689 -0.867742 0.466722 17 6 0 -3.463072 -0.201149 -1.756433 18 6 0 2.660191 -0.979982 1.082025 19 6 0 -5.277412 -1.064484 0.168923 20 6 0 -4.795426 -0.385649 -2.108043 21 6 0 -3.223789 2.545970 1.280380 22 6 0 2.426649 -1.291429 2.392630 23 6 0 -5.681758 -0.814459 -1.133389 24 6 0 3.952113 -0.575234 0.494011 25 6 0 -2.752648 3.670185 -0.422030 26 6 0 5.152704 -0.710746 1.201834 27 6 0 3.981911 -0.039523 -0.799999 28 6 0 6.354575 -0.312481 0.639773 29 6 0 5.178584 0.360012 -1.372860 30 6 0 6.370655 0.226398 -0.652329 31 6 0 7.613458 0.639975 -1.238948 32 1 0 -1.533973 -1.982163 1.094622 33 1 0 -0.333403 1.080587 1.155679 34 1 0 -1.776409 0.438348 1.972875 35 1 0 -0.171031 -2.182172 -1.635384 36 1 0 -1.829679 -2.706087 -1.275138 37 1 0 -0.455955 -3.525362 -0.511162 38 1 0 -1.010068 1.200666 -1.332720 39 1 0 -2.748277 0.129647 -2.499816 40 1 0 -5.974268 -1.399475 0.926534 41 1 0 -5.145748 -0.201518 -3.116408 42 1 0 -3.667678 2.131505 2.174019 43 1 0 3.118537 -1.297826 3.221815 44 1 0 -2.789101 4.421839 -1.197368 45 1 0 5.157441 -1.141223 2.197105 46 1 0 3.052889 0.060720 -1.348125 47 1 0 7.280226 -0.421504 1.193397 48 1 0 5.194414 0.776800 -2.373665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448963 0.000000 3 F 8.773523 4.676754 0.000000 4 O 4.596570 4.268196 6.286635 0.000000 5 N 5.082455 3.606862 6.114283 2.945811 0.000000 6 N 2.559905 5.312010 8.692659 3.089103 4.816913 7 N 5.947667 4.743622 6.464772 2.813378 1.353825 8 N 7.177905 4.847074 6.022635 4.746265 2.186623 9 N 9.349337 12.820990 15.714346 9.470257 11.060031 10 C 3.856484 2.894063 5.668798 1.405647 2.467529 11 C 2.837723 3.058132 6.364425 2.397008 3.832574 12 C 3.673018 2.991519 6.375614 2.407290 1.448314 13 C 5.026806 2.370272 4.132849 2.416308 2.870093 14 C 3.923899 4.025878 6.362166 2.838212 5.021096 15 C 1.746973 4.132217 7.836271 3.011776 4.317914 16 C 5.245034 1.353553 3.587398 3.732622 3.433448 17 C 6.267819 3.614418 3.609667 2.738696 3.592017 18 C 2.535417 6.248100 9.958042 4.353584 5.663195 19 C 6.556103 2.333797 2.343339 4.861640 4.456171 20 C 7.418318 4.108702 2.353337 4.126615 4.579803 21 C 5.972847 3.704563 5.834335 4.170132 1.341221 22 C 1.716533 6.016578 10.156724 5.103059 5.877599 23 C 7.515923 3.588858 1.339524 4.985273 4.919969 24 C 3.983253 7.625663 11.102338 5.136566 6.613127 25 C 7.097135 5.311478 6.373678 4.011709 2.091044 26 C 4.706832 8.730429 12.413201 6.516092 7.789116 27 C 4.970794 8.022587 11.013463 4.823789 6.620842 28 C 6.080680 9.999461 13.505370 7.430493 8.794345 29 C 6.288509 9.385173 12.224968 5.994431 7.774396 30 C 6.760951 10.294406 13.420935 7.207571 8.788642 31 C 8.191923 11.688182 14.677143 8.435617 10.025794 32 H 2.779732 2.288755 6.082958 3.308087 4.075649 33 H 3.320024 3.939647 7.426579 2.574368 2.072758 34 H 3.380534 2.370769 6.383701 3.354005 2.060013 35 H 4.385559 4.894487 6.904769 2.550787 5.205371 36 H 4.792652 3.818749 5.420654 3.129670 5.148440 37 H 3.831962 4.522903 7.051108 3.864211 5.930657 38 H 5.208610 4.611051 6.353671 0.972185 2.474045 39 H 6.472458 4.490657 4.494377 2.315241 3.788580 40 H 6.961006 2.570963 2.607903 5.834274 5.164898 41 H 8.373638 5.191731 2.596234 4.745373 5.368889 42 H 5.872662 3.277919 5.815783 4.826192 2.128479 43 H 2.454067 6.835494 11.122260 6.142141 6.695484 44 H 8.035106 6.314012 6.848762 4.612889 3.132171 45 H 4.439625 8.721266 12.665313 7.026518 8.077506 46 H 4.898577 7.384918 10.079648 3.872675 5.908928 47 H 6.781905 10.867912 14.505295 8.476801 9.728012 48 H 7.110335 9.848486 12.328306 6.137095 8.039450 6 7 8 9 10 6 N 0.000000 7 N 5.112649 0.000000 8 N 6.979604 2.252510 0.000000 9 N 7.612704 10.656223 12.751935 0.000000 10 C 3.204106 2.986634 4.417503 10.329791 0.000000 11 C 2.490099 4.473333 5.865214 10.043686 1.560545 12 C 3.570345 2.428376 3.600788 10.375832 1.549600 13 C 4.647339 3.396456 4.212896 11.766363 1.536047 14 C 3.033809 5.414556 6.918915 10.125233 2.555199 15 C 1.296233 4.918849 6.493139 8.869165 2.549572 16 C 5.498570 4.284229 4.472195 12.878359 2.575296 17 C 5.472717 3.646425 4.466398 12.137565 2.547416 18 C 1.379552 6.001583 7.806943 6.864731 4.412690 19 C 6.829185 5.184961 4.952472 14.169196 3.864772 20 C 6.808245 4.657188 4.943707 13.487337 3.841551 21 C 6.064209 2.200548 1.322725 12.314222 3.529084 22 C 2.313402 6.479626 8.000149 7.766698 4.795355 23 C 7.370565 5.314746 5.151806 14.422268 4.329280 24 C 2.458568 6.707516 8.668879 5.388940 5.515615 25 C 6.425783 1.321795 1.355541 11.756044 4.085948 26 C 3.737114 7.933138 9.815809 4.831643 6.817123 27 C 2.840294 6.437785 8.564691 4.832265 5.545730 28 C 4.874490 8.777139 10.738307 3.509384 7.909121 29 C 4.222994 7.447256 9.603546 3.509862 6.838551 30 C 5.069812 8.561449 10.642463 2.595012 7.919523 31 C 6.471127 9.690517 11.785607 1.159837 9.240391 32 H 3.327446 4.964678 5.983770 10.939816 2.141610 33 H 2.981939 2.709743 4.197334 9.399848 2.163481 34 H 4.026202 3.304704 3.919327 11.041081 2.198597 35 H 2.802516 5.340480 7.099896 9.338640 2.831555 36 H 4.066655 5.524239 6.817283 11.085293 2.769494 37 H 3.278562 6.417351 7.879169 10.199274 3.501990 38 H 3.766292 1.977964 4.048513 9.637487 1.935680 39 H 5.246258 3.490130 4.729547 11.424059 2.708376 40 H 7.562395 6.024526 5.517963 15.017386 4.726838 41 H 7.550028 5.221558 5.513509 13.884303 4.710657 42 H 6.404215 3.228345 2.153468 12.937097 3.916226 43 H 3.355823 7.326619 8.753426 7.730448 5.812630 44 H 7.136908 2.102074 2.151500 11.926843 4.926564 45 H 4.092395 8.386006 10.125583 5.634043 7.124262 46 H 2.468697 5.634838 7.819771 5.650862 4.743309 47 H 5.838030 9.753577 11.657976 3.491195 8.897059 48 H 4.855803 7.538760 9.742805 3.491596 7.152323 11 12 13 14 15 11 C 0.000000 12 C 2.552127 0.000000 13 C 2.524188 2.531339 0.000000 14 C 1.532311 3.914063 3.059326 0.000000 15 C 1.507620 2.913481 3.871894 2.495565 0.000000 16 C 3.140940 3.115144 1.393263 3.777372 4.483688 17 C 3.582270 3.624652 1.395224 3.646136 4.920387 18 C 3.673383 4.432269 5.889743 4.294119 2.218610 19 C 4.425673 4.409874 2.448566 4.800096 5.823843 20 C 4.753044 4.789716 2.438323 4.690633 6.173348 21 C 4.833775 2.528774 3.458841 6.028036 5.430538 22 C 3.917230 4.569275 6.188968 4.771781 2.437574 23 C 5.069619 5.081204 2.793334 5.161351 6.528689 24 C 4.940458 5.546416 7.016225 5.351874 3.586456 25 C 5.614523 3.474640 4.111050 6.532755 6.166206 26 C 6.161221 6.720306 8.322656 6.592616 4.723949 27 C 5.221900 5.738997 6.998422 5.433737 4.125104 28 C 7.353934 7.835094 9.417258 7.676473 5.973225 29 C 6.583074 7.008233 8.264581 6.702076 5.509625 30 C 7.536339 7.961548 9.393026 7.725235 6.302652 31 C 8.916937 9.284993 10.693114 9.039307 7.719772 32 H 1.093716 2.811769 2.638698 2.150372 2.111121 33 H 2.836159 1.091660 3.464797 4.187520 2.625139 34 H 2.753625 1.088777 2.859837 4.227171 3.102176 35 H 2.165774 4.200028 3.524578 1.090348 2.751132 36 H 2.171453 4.241356 2.681350 1.092560 3.447940 37 H 2.164008 4.709216 4.002604 1.092435 2.729020 38 H 3.228932 2.424241 2.716105 3.794045 3.753077 39 H 3.782506 3.848531 2.128832 3.688773 4.950399 40 H 5.130110 5.098812 3.424019 5.563950 6.462363 41 H 5.642074 5.691213 3.422875 5.411172 7.033085 42 H 4.991889 2.865161 3.738509 6.261935 5.597077 43 H 4.952810 5.441098 7.191661 5.815007 3.497578 44 H 6.469411 4.457843 4.915018 7.257964 7.009244 45 H 6.341428 6.932538 8.606411 6.870017 4.848109 46 H 4.575297 5.095910 6.134613 4.711658 3.722345 47 H 8.290854 8.758444 10.409923 8.635562 6.867946 48 H 7.049616 7.411162 8.498375 7.053685 6.142939 16 17 18 19 20 16 C 0.000000 17 C 2.369575 0.000000 18 C 6.630445 6.793951 0.000000 19 C 1.383554 2.782836 7.990396 0.000000 20 C 2.755431 1.390264 8.131173 2.424397 0.000000 21 C 3.581817 4.101969 6.862427 4.299777 4.748246 22 C 6.665705 7.286443 1.367196 8.021779 8.557736 23 C 2.365273 2.384722 8.632703 1.386371 1.385428 24 C 7.898268 7.758184 1.476024 9.248199 9.128311 25 C 4.774317 4.156027 7.292809 5.398218 4.844107 26 C 9.124409 9.123741 2.509874 10.487105 10.489341 27 C 8.065862 7.507907 2.484637 9.366132 8.881015 28 C 10.311679 10.106453 3.780161 11.665776 11.483830 29 C 9.383634 8.668348 3.763556 10.664621 10.028827 30 C 10.429441 9.904748 4.269764 11.748119 11.277192 31 C 11.776283 11.120468 5.704913 13.079061 12.481492 32 H 2.725522 3.875817 4.312254 3.963885 4.841796 33 H 4.157302 4.462967 3.634965 5.478891 5.719386 34 H 2.942529 4.142648 4.742224 4.215421 5.142696 35 H 4.511862 3.844040 4.104313 5.529908 4.983566 36 H 3.296961 3.028916 5.356733 4.082528 3.856659 37 H 4.490275 4.652296 4.327536 5.455721 5.589171 38 H 4.013084 2.856895 4.904795 5.059255 4.176895 39 H 3.349176 1.083040 6.581214 3.865830 2.147052 40 H 2.151653 3.865282 8.646041 1.082497 3.409717 41 H 3.838600 2.163546 8.897501 3.399331 1.083250 42 H 3.461918 4.575105 7.135525 4.101951 5.093518 43 H 7.590005 8.324857 2.211291 8.936809 9.584897 44 H 5.663481 4.705189 8.004379 6.177231 5.288346 45 H 9.265257 9.530344 2.739647 10.630408 10.870361 46 H 7.284631 6.533991 2.672620 8.541747 7.897643 47 H 11.253271 11.143093 4.655000 12.615754 12.518872 48 H 9.706824 8.734382 4.631454 10.932256 10.060753 21 22 23 24 25 21 C 0.000000 22 C 6.920273 0.000000 23 C 4.812522 8.854748 0.000000 24 C 7.864723 2.538647 9.773286 0.000000 25 C 2.093808 7.704871 5.403494 7.988526 0.000000 26 C 8.987659 3.030935 11.083753 1.400284 9.182815 27 C 7.933150 3.765500 9.700421 1.400834 7.697992 28 C 10.016296 4.411286 12.176591 2.421179 9.996528 29 C 9.078435 4.947658 10.926287 2.421595 8.646720 30 C 10.058287 5.208719 12.106835 2.793931 9.754351 31 C 11.288302 6.619794 13.374950 4.229105 10.830775 32 H 4.836731 4.224744 4.850947 5.695378 5.977829 33 H 3.243028 3.843747 6.118491 4.641681 3.879167 34 H 2.648873 4.564430 5.144915 6.002529 4.139249 35 H 6.338481 4.875065 5.700066 4.910895 6.510535 36 H 6.004858 5.793972 4.293816 6.410893 6.498962 37 H 6.908806 4.661745 5.919897 5.398583 7.553718 38 H 3.679497 5.647990 5.091674 5.577993 3.156655 39 H 4.511608 7.261910 3.371018 7.372590 4.105195 40 H 4.822539 8.528570 2.161270 9.969929 6.156209 41 H 5.529409 9.427545 2.143681 9.795197 5.289299 42 H 1.080467 6.993217 4.865611 8.258939 3.153456 43 H 7.666097 1.079953 9.830902 2.942432 8.510556 44 H 3.138004 8.528397 5.982505 8.560109 1.080491 45 H 9.202217 2.741900 11.344038 2.161872 9.621800 46 H 7.244460 4.026627 8.781008 2.146277 6.898562 47 H 10.915484 5.074656 13.175028 3.404278 10.954911 48 H 9.346024 5.886906 11.061713 3.405124 8.679652 26 27 28 29 30 26 C 0.000000 27 C 2.414257 0.000000 28 C 1.385287 2.788724 0.000000 29 C 2.788592 1.385577 2.426086 0.000000 30 C 2.408228 2.408032 1.400063 1.399304 0.000000 31 C 3.719835 3.720555 2.453885 2.454572 1.435175 32 H 6.807324 6.147229 8.076132 7.525469 8.391229 33 H 5.771341 4.868394 6.850974 6.106942 6.995922 34 H 7.065942 6.409013 8.273681 7.718291 8.562200 35 H 6.209433 4.747182 7.159302 5.928744 7.039976 36 H 7.672708 6.411778 8.739464 7.650246 8.731142 37 H 6.504881 5.650589 7.617780 6.898311 7.790908 38 H 6.932332 5.171239 7.772921 6.245617 7.475774 39 H 8.765499 6.943589 9.639212 8.009883 9.304703 40 H 11.151665 10.195876 12.379989 11.522548 12.551230 41 H 11.178759 9.418395 12.098704 10.485567 11.784835 42 H 9.317868 8.489661 10.429406 9.694064 10.601216 43 H 2.926230 4.301596 4.255559 5.301251 5.282851 44 H 9.755607 8.118390 10.459239 8.945012 10.089595 45 H 1.084388 3.402683 2.131953 3.872830 3.385491 46 H 3.392149 1.083315 3.871969 2.146804 3.393988 47 H 2.147109 3.872779 1.084074 3.407836 2.157267 48 H 3.872819 2.147782 3.407831 1.084238 2.156266 31 32 33 34 35 31 C 0.000000 32 H 9.797789 0.000000 33 H 8.311497 3.290217 0.000000 34 H 9.926030 2.586305 1.778354 0.000000 35 H 8.289749 3.057867 4.296742 4.739609 0.000000 36 H 10.018497 2.495451 4.742005 4.521051 1.776338 37 H 9.110167 2.474294 4.899811 4.860559 1.774603 38 H 8.642244 4.036938 2.581555 3.477839 3.498454 39 H 10.450636 4.342149 4.483141 4.587460 3.568466 40 H 13.909528 4.481517 6.166244 4.700473 6.391682 41 H 12.924021 5.826525 6.561493 6.136993 5.555559 42 H 11.880110 4.758156 3.641267 2.546396 6.733936 43 H 6.622522 5.161310 4.673506 5.341783 5.932596 44 H 11.068761 6.916632 4.767730 5.190778 7.117521 45 H 4.583792 6.833570 6.014181 7.115027 6.645612 46 H 4.598505 5.583878 4.333144 5.873139 3.937860 47 H 2.674712 8.951844 7.760480 9.130693 8.162302 48 H 2.675458 8.056804 6.565464 8.221881 6.171594 36 37 38 39 40 36 H 0.000000 37 H 1.772566 0.000000 38 H 3.992217 4.828803 0.000000 39 H 3.222583 4.750640 2.351715 0.000000 40 H 4.871571 6.085897 6.042205 4.948242 0.000000 41 H 4.545268 6.311055 4.717151 2.497544 4.297316 42 H 6.219101 7.037436 4.497395 5.166959 4.398227 43 H 6.833054 5.627968 6.635633 8.318308 9.378579 44 H 7.192625 8.310984 3.682286 4.485638 6.967348 45 H 7.957708 6.673009 7.482131 9.283133 11.206962 46 H 5.612488 5.086500 4.219874 5.914784 9.423152 47 H 9.710991 8.508111 8.817124 10.701143 13.293203 48 H 7.916764 7.341947 6.305460 7.970010 11.847655 41 42 43 44 45 41 H 0.000000 42 H 5.967940 0.000000 43 H 10.472506 7.675343 0.000000 44 H 5.532805 4.169385 9.335091 0.000000 45 H 11.630657 9.412439 2.287288 10.277044 0.000000 46 H 8.391260 7.865091 4.768051 7.291840 4.294469 47 H 13.153997 11.284328 4.711907 11.426507 2.455940 48 H 10.412864 10.052528 6.318444 8.854745 4.957027 46 47 48 46 H 0.000000 47 H 4.956032 0.000000 48 H 2.480047 4.302380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2799465 0.0628666 0.0597206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1584893836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.1164811182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.009031 -0.010231 -0.009924 Rot= 0.999999 0.000866 0.000180 -0.000651 Ang= 0.13 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 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2672 1898. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2241 2084. Error on total polarization charges = 0.00923 SCF Done: E(RwB97XD) = -1794.99345158 A.U. after 11 cycles NFock= 11 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 0.000027020 0.000001057 -0.000305199 2 9 -0.000333898 0.000934113 -0.000341325 3 9 -0.000732409 -0.000125376 -0.000187565 4 8 0.000670215 -0.001179048 0.000215675 5 7 -0.000305951 0.000734664 -0.000371139 6 7 0.000729463 0.000518485 -0.000464990 7 7 0.000215818 -0.000501270 -0.000513353 8 7 -0.001116927 0.001274841 0.000147820 9 7 0.000116211 0.000004549 -0.000010175 10 6 -0.000163512 -0.000953537 0.000017687 11 6 -0.000038686 0.000540071 0.000097962 12 6 0.000470757 -0.000686672 -0.000615225 13 6 -0.000159812 0.000254353 -0.000184331 14 6 0.000201122 0.000307792 0.000119494 15 6 -0.000310242 0.000066954 0.000430596 16 6 0.000327048 -0.000046086 0.001035368 17 6 0.000259696 0.000469457 0.000586816 18 6 -0.000249848 -0.000444241 -0.000458012 19 6 -0.000451244 -0.000059108 -0.000294977 20 6 -0.000499591 0.000040378 -0.000113461 21 6 0.000589623 -0.000243740 -0.001251059 22 6 -0.000198574 0.000135620 0.000190245 23 6 0.001173287 0.000224603 0.000362445 24 6 -0.000299314 0.000175556 -0.000258634 25 6 -0.000263652 -0.001050559 0.001712965 26 6 -0.000127851 -0.000064194 0.000011743 27 6 -0.000164972 -0.000372160 0.000789778 28 6 0.000226720 0.000163063 -0.000280627 29 6 0.000291831 0.000161484 -0.000219019 30 6 -0.000058390 -0.000127597 0.000313178 31 6 -0.000051338 0.000036502 -0.000115329 32 1 0.000517314 0.000054646 -0.000429770 33 1 0.000064868 -0.000055758 0.000222340 34 1 -0.000468998 -0.000414811 0.000346739 35 1 0.000059860 -0.000022468 -0.000274946 36 1 0.000079595 -0.000020915 -0.000000366 37 1 0.000085798 -0.000013027 -0.000040081 38 1 0.000510180 0.000559549 0.000364734 39 1 -0.000414848 -0.000420474 -0.000319863 40 1 0.000062359 -0.000038101 -0.000019519 41 1 0.000107384 0.000004175 0.000047557 42 1 -0.000062204 0.000272290 -0.000047715 43 1 -0.000184507 0.000018952 0.000061182 44 1 -0.000024179 -0.000112078 0.000135068 45 1 0.000057497 0.000025221 -0.000064057 46 1 -0.000077718 0.000035081 -0.000097628 47 1 -0.000054969 -0.000006789 -0.000023029 48 1 -0.000030028 -0.000055448 0.000091998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712965 RMS 0.000427405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071913 RMS 0.000413002 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= 5.85D-06 DEPred=-2.54D-04 R=-2.30D-02 Trust test=-2.30D-02 RLast= 2.43D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00576 0.00685 Eigenvalues --- 0.01066 0.01090 0.01231 0.01385 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01745 0.01791 Eigenvalues --- 0.02000 0.02095 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02263 Eigenvalues --- 0.02276 0.02279 0.02290 0.02372 0.02427 Eigenvalues --- 0.02484 0.02543 0.02566 0.03737 0.04506 Eigenvalues --- 0.04816 0.04984 0.05408 0.05612 0.05674 Eigenvalues --- 0.05768 0.06386 0.06997 0.09208 0.12612 Eigenvalues --- 0.14531 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16875 Eigenvalues --- 0.16969 0.17927 0.18315 0.21808 0.22001 Eigenvalues --- 0.22341 0.22563 0.23321 0.23635 0.23836 Eigenvalues --- 0.23904 0.24008 0.24528 0.24644 0.24838 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26050 0.27292 0.28240 0.28936 Eigenvalues --- 0.29244 0.29985 0.31770 0.32873 0.34243 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34977 Eigenvalues --- 0.35127 0.35387 0.35486 0.35492 0.35527 Eigenvalues --- 0.35615 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38490 0.40070 0.41920 0.42555 Eigenvalues --- 0.42969 0.43207 0.44466 0.45670 0.45822 Eigenvalues --- 0.46793 0.46881 0.47324 0.47451 0.47596 Eigenvalues --- 0.47797 0.48099 0.48253 0.49409 0.51716 Eigenvalues --- 0.52941 0.53365 0.54912 0.56344 0.58324 Eigenvalues --- 0.61078 0.65337 1.28046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.50628917D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33829 0.66171 Iteration 1 RMS(Cart)= 0.05179101 RMS(Int)= 0.00092415 Iteration 2 RMS(Cart)= 0.00158550 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30130 -0.00039 0.00176 -0.00350 -0.00175 3.29955 R2 3.24378 -0.00032 0.00172 -0.00332 -0.00160 3.24218 R3 2.55784 -0.00059 0.00182 -0.00353 -0.00171 2.55613 R4 2.53133 0.00077 -0.00254 0.00483 0.00229 2.53363 R5 2.65629 -0.00008 -0.00318 0.00517 0.00199 2.65828 R6 1.83716 0.00040 0.00003 0.00031 0.00034 1.83751 R7 2.55836 -0.00076 -0.00166 0.00210 0.00044 2.55880 R8 2.73692 0.00086 -0.00089 0.00254 0.00165 2.73856 R9 2.53454 0.00016 0.00241 -0.00384 -0.00143 2.53312 R10 2.44953 0.00050 -0.00222 0.00404 0.00181 2.45134 R11 2.60698 -0.00039 -0.00194 0.00283 0.00089 2.60787 R12 2.49783 0.00038 0.00082 -0.00107 -0.00025 2.49758 R13 2.49959 -0.00014 -0.00364 0.00591 0.00227 2.50186 R14 2.56160 -0.00049 -0.00179 0.00250 0.00072 2.56232 R15 2.19177 0.00011 -0.00065 0.00111 0.00046 2.19224 R16 2.94900 -0.00100 -0.00152 0.00072 -0.00080 2.94821 R17 2.92832 -0.00080 -0.00112 0.00048 -0.00064 2.92768 R18 2.90271 0.00033 -0.00027 0.00099 0.00072 2.90343 R19 2.89565 -0.00001 -0.00052 0.00085 0.00033 2.89598 R20 2.84899 -0.00045 -0.00145 0.00171 0.00027 2.84926 R21 2.06682 -0.00063 0.00102 -0.00257 -0.00155 2.06527 R22 2.06294 0.00007 0.00038 -0.00053 -0.00014 2.06279 R23 2.05749 0.00061 0.00078 -0.00045 0.00033 2.05782 R24 2.63288 0.00031 -0.00049 0.00116 0.00067 2.63355 R25 2.63659 0.00003 -0.00080 0.00137 0.00057 2.63717 R26 2.06046 0.00022 -0.00006 0.00040 0.00035 2.06080 R27 2.06464 -0.00007 0.00016 -0.00037 -0.00020 2.06443 R28 2.06440 0.00003 0.00025 -0.00037 -0.00012 2.06428 R29 2.61454 0.00020 -0.00011 0.00039 0.00028 2.61482 R30 2.62722 0.00017 -0.00031 0.00067 0.00037 2.62759 R31 2.04665 -0.00018 0.00017 -0.00053 -0.00036 2.04629 R32 2.58363 0.00026 0.00019 -0.00008 0.00011 2.58374 R33 2.78928 -0.00022 -0.00070 0.00085 0.00015 2.78943 R34 2.61986 -0.00031 -0.00004 -0.00026 -0.00030 2.61956 R35 2.04562 -0.00004 -0.00022 0.00030 0.00009 2.04571 R36 2.61808 -0.00024 -0.00016 -0.00000 -0.00017 2.61791 R37 2.04705 -0.00008 -0.00021 0.00025 0.00003 2.04708 R38 2.04179 -0.00012 0.00008 -0.00029 -0.00022 2.04157 R39 2.04081 -0.00007 -0.00034 0.00048 0.00013 2.04095 R40 2.64615 0.00008 -0.00134 0.00229 0.00095 2.64711 R41 2.64719 -0.00057 -0.00180 0.00237 0.00057 2.64776 R42 2.04183 -0.00017 -0.00046 0.00054 0.00007 2.04191 R43 2.61781 0.00024 0.00028 -0.00021 0.00006 2.61788 R44 2.04920 -0.00007 0.00066 -0.00118 -0.00052 2.04868 R45 2.61836 0.00029 0.00051 -0.00057 -0.00005 2.61831 R46 2.04717 0.00012 0.00074 -0.00107 -0.00033 2.04684 R47 2.64574 -0.00026 -0.00132 0.00192 0.00060 2.64634 R48 2.04860 -0.00006 0.00013 -0.00030 -0.00017 2.04844 R49 2.64430 -0.00007 -0.00084 0.00132 0.00048 2.64478 R50 2.04891 -0.00011 0.00002 -0.00018 -0.00016 2.04875 R51 2.71209 0.00012 0.00128 -0.00198 -0.00069 2.71139 A1 1.56135 -0.00009 -0.00192 0.00297 0.00104 1.56240 A2 1.87777 0.00006 0.00005 0.00009 0.00014 1.87790 A3 2.09610 0.00062 -0.00046 0.00189 0.00143 2.09754 A4 1.91068 -0.00018 -0.00114 0.00141 0.00027 1.91096 A5 2.26925 -0.00045 0.00121 -0.00293 -0.00172 2.26753 A6 1.95449 -0.00043 0.00066 -0.00185 -0.00120 1.95330 A7 1.79407 -0.00071 -0.00303 0.00356 0.00053 1.79461 A8 1.79490 -0.00144 -0.00412 0.00384 -0.00028 1.79463 A9 1.87988 -0.00164 -0.00328 0.00058 -0.00270 1.87717 A10 1.90232 0.00084 -0.00058 0.00223 0.00166 1.90398 A11 1.92636 0.00096 0.00291 0.00023 0.00314 1.92950 A12 1.92485 0.00037 0.00005 -0.00068 -0.00062 1.92422 A13 1.90593 0.00157 0.00102 0.00359 0.00461 1.91054 A14 1.92406 -0.00207 -0.00019 -0.00580 -0.00599 1.91807 A15 1.94446 0.00010 -0.00218 0.00339 0.00122 1.94569 A16 1.96152 -0.00041 -0.00366 0.00388 0.00024 1.96176 A17 1.85434 0.00023 0.00161 -0.00059 0.00102 1.85535 A18 1.92602 0.00006 -0.00156 0.00171 0.00017 1.92620 A19 1.89883 0.00002 0.00475 -0.00640 -0.00166 1.89718 A20 1.87497 0.00001 0.00161 -0.00275 -0.00114 1.87382 A21 1.93284 -0.00018 0.00075 -0.00175 -0.00100 1.93185 A22 1.89489 0.00040 0.00235 -0.00057 0.00178 1.89668 A23 1.88030 -0.00019 0.00000 -0.00262 -0.00262 1.87768 A24 1.89809 0.00016 -0.00268 0.00634 0.00367 1.90176 A25 1.94937 -0.00019 -0.00146 0.00005 -0.00141 1.94796 A26 1.90751 0.00002 0.00119 -0.00160 -0.00040 1.90711 A27 2.14685 -0.00094 0.00115 -0.00375 -0.00262 2.14423 A28 2.10523 0.00109 -0.00098 0.00365 0.00265 2.10788 A29 2.03110 -0.00015 -0.00018 0.00010 -0.00009 2.03101 A30 1.92333 0.00021 -0.00391 0.00709 0.00318 1.92651 A31 1.92889 0.00002 0.00015 -0.00020 -0.00005 1.92885 A32 1.91875 0.00000 0.00112 -0.00184 -0.00072 1.91802 A33 1.90115 -0.00012 0.00105 -0.00209 -0.00105 1.90010 A34 1.89857 -0.00010 0.00056 -0.00122 -0.00067 1.89790 A35 1.89256 -0.00001 0.00112 -0.00190 -0.00078 1.89178 A36 1.98458 0.00032 0.00100 -0.00101 -0.00000 1.98457 A37 2.11514 -0.00043 0.00059 -0.00184 -0.00124 2.11390 A38 2.18343 0.00011 -0.00156 0.00276 0.00120 2.18463 A39 2.08190 -0.00001 0.00028 -0.00052 -0.00025 2.08165 A40 2.04200 0.00000 -0.00028 0.00043 0.00014 2.04214 A41 2.15928 0.00000 -0.00001 0.00008 0.00007 2.15935 A42 2.13238 0.00000 -0.00016 0.00031 0.00014 2.13253 A43 2.05705 0.00052 -0.00252 0.00569 0.00317 2.06022 A44 2.09375 -0.00052 0.00267 -0.00600 -0.00333 2.09041 A45 2.00281 0.00016 -0.00037 0.00089 0.00052 2.00333 A46 2.07368 -0.00031 -0.00310 0.00451 0.00142 2.07509 A47 2.20665 0.00015 0.00343 -0.00537 -0.00195 2.20470 A48 2.04691 -0.00004 0.00083 -0.00148 -0.00065 2.04626 A49 2.11218 -0.00001 0.00046 -0.00081 -0.00035 2.11183 A50 2.12409 0.00006 -0.00129 0.00229 0.00100 2.12509 A51 2.06719 0.00002 0.00117 -0.00194 -0.00077 2.06642 A52 2.12092 -0.00010 0.00080 -0.00158 -0.00078 2.12014 A53 2.09507 0.00008 -0.00197 0.00352 0.00155 2.09662 A54 1.92566 0.00098 0.00334 -0.00349 -0.00014 1.92552 A55 2.14085 -0.00025 -0.00069 0.00085 0.00015 2.14100 A56 2.21667 -0.00074 -0.00265 0.00262 -0.00003 2.21664 A57 1.92152 0.00005 0.00063 -0.00101 -0.00037 1.92115 A58 2.11189 -0.00020 0.00069 -0.00166 -0.00098 2.11092 A59 2.24969 0.00015 -0.00131 0.00267 0.00136 2.25104 A60 2.06903 -0.00008 0.00053 -0.00099 -0.00046 2.06856 A61 2.08467 -0.00008 0.00112 -0.00197 -0.00085 2.08382 A62 2.12949 0.00016 -0.00165 0.00296 0.00131 2.13080 A63 2.12062 0.00036 0.00306 -0.00435 -0.00129 2.11933 A64 2.08459 -0.00027 -0.00289 0.00429 0.00139 2.08598 A65 2.07797 -0.00009 -0.00017 0.00007 -0.00010 2.07787 A66 1.99936 0.00134 0.00489 -0.00530 -0.00041 1.99895 A67 2.12537 -0.00064 -0.00181 0.00169 -0.00012 2.12525 A68 2.15844 -0.00070 -0.00308 0.00361 0.00054 2.15897 A69 2.10709 0.00004 0.00026 -0.00034 -0.00008 2.10701 A70 2.10146 0.00004 -0.00112 0.00197 0.00085 2.10231 A71 2.07457 -0.00008 0.00084 -0.00161 -0.00077 2.07380 A72 2.10663 0.00012 -0.00113 0.00208 0.00095 2.10758 A73 2.07662 -0.00001 -0.00282 0.00471 0.00188 2.07851 A74 2.09992 -0.00011 0.00396 -0.00679 -0.00284 2.09709 A75 2.08871 0.00000 0.00129 -0.00211 -0.00082 2.08789 A76 2.09982 -0.00001 0.00174 -0.00292 -0.00119 2.09863 A77 2.09464 0.00001 -0.00303 0.00504 0.00200 2.09664 A78 2.08901 0.00001 0.00257 -0.00425 -0.00168 2.08734 A79 2.10028 -0.00004 0.00043 -0.00080 -0.00037 2.09990 A80 2.09389 0.00003 -0.00300 0.00505 0.00205 2.09594 A81 2.09692 -0.00007 -0.00284 0.00456 0.00172 2.09864 A82 2.09219 0.00010 0.00089 -0.00129 -0.00040 2.09178 A83 2.09408 -0.00002 0.00195 -0.00326 -0.00132 2.09276 A84 3.14239 -0.00011 -0.00142 -0.00073 -0.00216 3.14023 A85 3.14054 0.00003 0.00021 0.00051 0.00072 3.14126 D1 0.00641 0.00003 0.00038 0.00024 0.00061 0.00702 D2 3.13904 0.00004 0.00732 -0.01058 -0.00327 3.13577 D3 -0.00324 -0.00010 -0.00212 0.00099 -0.00113 -0.00437 D4 3.12502 -0.00004 -0.00161 0.00148 -0.00012 3.12490 D5 -2.83931 0.00092 0.01704 -0.01266 0.00438 -2.83493 D6 -0.75088 0.00089 0.01490 -0.01188 0.00301 -0.74787 D7 1.36458 -0.00053 0.01612 -0.01749 -0.00137 1.36321 D8 3.03323 0.00005 0.00081 0.00040 0.00122 3.03445 D9 0.00737 0.00018 0.00384 -0.00235 0.00150 0.00886 D10 -1.04175 -0.00012 0.00293 -0.00239 0.00054 -1.04121 D11 1.04101 0.00022 0.00157 0.00398 0.00555 1.04656 D12 3.10490 0.00035 0.00427 0.00033 0.00459 3.10949 D13 1.95721 -0.00023 -0.00102 0.00144 0.00042 1.95763 D14 -2.24322 0.00010 -0.00238 0.00781 0.00543 -2.23779 D15 -0.17934 0.00024 0.00032 0.00416 0.00447 -0.17486 D16 -0.01334 -0.00022 -0.00412 0.00225 -0.00187 -0.01521 D17 3.13124 0.00001 -0.00454 0.00707 0.00253 3.13376 D18 -3.02411 -0.00017 -0.00052 -0.00134 -0.00185 -3.02596 D19 0.12047 0.00006 -0.00094 0.00348 0.00254 0.12301 D20 -0.00763 0.00006 0.00149 -0.00139 0.00010 -0.00753 D21 -3.13986 0.00005 -0.00577 0.00996 0.00418 -3.13568 D22 0.00513 -0.00014 -0.00325 0.00224 -0.00102 0.00411 D23 -3.12655 -0.00004 -0.00005 -0.00046 -0.00049 -3.12705 D24 0.00081 -0.00010 -0.00251 0.00184 -0.00067 0.00014 D25 3.13570 -0.00005 -0.00211 0.00247 0.00036 3.13607 D26 0.01282 0.00013 0.00236 -0.00101 0.00135 0.01417 D27 -3.13192 -0.00010 0.00280 -0.00609 -0.00328 -3.13520 D28 -0.00850 -0.00001 0.00017 -0.00056 -0.00039 -0.00889 D29 3.13994 -0.00007 -0.00024 -0.00121 -0.00145 3.13849 D30 -0.93708 -0.00004 0.03173 -0.02910 0.00264 -0.93444 D31 1.23480 -0.00019 0.02528 -0.02129 0.00399 1.23878 D32 -3.00251 -0.00026 0.02624 -0.02288 0.00335 -2.99916 D33 -3.01115 -0.00028 0.03435 -0.03176 0.00260 -3.00856 D34 -0.83927 -0.00043 0.02790 -0.02395 0.00395 -0.83533 D35 1.20660 -0.00050 0.02886 -0.02554 0.00332 1.20992 D36 1.15520 0.00104 0.03389 -0.02645 0.00745 1.16265 D37 -2.95611 0.00089 0.02744 -0.01864 0.00880 -2.94730 D38 -0.91023 0.00082 0.02840 -0.02023 0.00817 -0.90206 D39 1.20908 0.00108 0.02051 0.00848 0.02898 1.23807 D40 -0.87174 0.00060 0.01884 0.00626 0.02510 -0.84664 D41 -2.97836 0.00060 0.02004 0.00401 0.02406 -2.95430 D42 -3.01378 -0.00019 0.01620 0.01013 0.02633 -2.98745 D43 1.18858 -0.00068 0.01454 0.00791 0.02244 1.21102 D44 -0.91803 -0.00068 0.01574 0.00566 0.02140 -0.89663 D45 -0.90777 0.00066 0.01739 0.01040 0.02779 -0.87998 D46 -2.98860 0.00018 0.01573 0.00819 0.02391 -2.96469 D47 1.18797 0.00017 0.01693 0.00593 0.02287 1.21084 D48 -3.11837 0.00059 0.04657 0.03144 0.07801 -3.04036 D49 0.02292 0.00024 0.04634 0.01978 0.06613 0.08905 D50 1.10141 0.00108 0.04821 0.02841 0.07662 1.17803 D51 -2.04048 0.00072 0.04799 0.01675 0.06473 -1.97575 D52 -1.01590 0.00092 0.04761 0.03062 0.07822 -0.93767 D53 2.12540 0.00056 0.04738 0.01895 0.06634 2.19174 D54 1.12471 -0.00029 -0.00588 0.00328 -0.00260 1.12211 D55 -0.97746 -0.00029 -0.00474 0.00141 -0.00333 -0.98080 D56 -3.06600 -0.00028 -0.00695 0.00507 -0.00188 -3.06787 D57 -1.06700 0.00012 0.00161 -0.00555 -0.00394 -1.07094 D58 3.11401 0.00012 0.00275 -0.00742 -0.00467 3.10934 D59 1.02548 0.00013 0.00054 -0.00376 -0.00322 1.02226 D60 -3.11995 0.00007 -0.00228 0.00062 -0.00166 -3.12162 D61 1.06106 0.00007 -0.00114 -0.00125 -0.00240 1.05866 D62 -1.02747 0.00007 -0.00335 0.00240 -0.00094 -1.02842 D63 1.93023 0.00002 -0.00464 0.00583 0.00119 1.93142 D64 -1.22139 0.00003 0.00313 -0.00631 -0.00317 -1.22456 D65 -2.17093 -0.00011 -0.01135 0.01446 0.00310 -2.16783 D66 0.96064 -0.00010 -0.00358 0.00232 -0.00126 0.95938 D67 -0.10333 -0.00004 -0.00555 0.00608 0.00053 -0.10280 D68 3.02824 -0.00003 0.00222 -0.00605 -0.00383 3.02441 D69 -0.00421 0.00033 0.00362 -0.00160 0.00204 -0.00217 D70 3.13512 -0.00015 0.00057 -0.00636 -0.00577 3.12935 D71 3.13767 0.00067 0.00384 0.00960 0.01343 -3.13208 D72 -0.00619 0.00020 0.00079 0.00484 0.00563 -0.00056 D73 -3.13719 0.00014 -0.00075 0.00627 0.00553 -3.13166 D74 0.00864 0.00038 0.00215 0.00705 0.00922 0.01786 D75 0.00413 -0.00020 -0.00096 -0.00465 -0.00561 -0.00149 D76 -3.13323 0.00004 0.00194 -0.00387 -0.00192 -3.13515 D77 -3.13996 -0.00054 -0.00340 -0.00624 -0.00964 3.13359 D78 0.00231 -0.00042 -0.00256 -0.00498 -0.00753 -0.00522 D79 0.00385 -0.00007 -0.00041 -0.00158 -0.00199 0.00186 D80 -3.13706 0.00004 0.00043 -0.00031 0.00011 -3.13694 D81 0.00004 0.00008 0.00077 0.00131 0.00208 0.00212 D82 3.14093 0.00012 0.00054 0.00224 0.00278 -3.13948 D83 3.13731 -0.00017 -0.00221 0.00054 -0.00166 3.13565 D84 -0.00498 -0.00013 -0.00244 0.00147 -0.00096 -0.00594 D85 -0.00023 0.00015 0.00347 -0.00202 0.00145 0.00122 D86 -3.12714 0.00009 0.00289 -0.00252 0.00037 -3.12678 D87 3.13057 0.00005 -0.00009 0.00098 0.00090 3.13147 D88 0.00366 -0.00001 -0.00068 0.00049 -0.00018 0.00347 D89 -2.93969 -0.00003 -0.00314 0.00450 0.00136 -2.93833 D90 0.20496 -0.00006 -0.00365 0.00440 0.00074 0.20570 D91 0.21309 0.00008 0.00053 0.00140 0.00194 0.21503 D92 -2.92545 0.00004 0.00001 0.00130 0.00132 -2.92413 D93 -3.14124 0.00000 -0.00059 0.00111 0.00052 -3.14072 D94 0.00076 -0.00007 0.00018 -0.00211 -0.00194 -0.00118 D95 -0.00034 -0.00011 -0.00143 -0.00017 -0.00160 -0.00194 D96 -3.14152 -0.00018 -0.00066 -0.00339 -0.00406 3.13760 D97 3.13940 -0.00001 0.00042 -0.00101 -0.00059 3.13880 D98 -0.00261 0.00006 -0.00036 0.00224 0.00188 -0.00072 D99 -0.00150 -0.00005 0.00064 -0.00192 -0.00128 -0.00279 D100 3.13968 0.00002 -0.00014 0.00133 0.00120 3.14087 D101 -3.12955 -0.00004 0.00031 -0.00138 -0.00107 -3.13062 D102 0.02467 -0.00002 0.00191 -0.00373 -0.00181 0.02285 D103 0.00900 -0.00000 0.00082 -0.00127 -0.00045 0.00855 D104 -3.11997 0.00001 0.00243 -0.00362 -0.00119 -3.12116 D105 3.13154 0.00004 -0.00066 0.00195 0.00130 3.13284 D106 -0.00761 0.00003 -0.00209 0.00406 0.00197 -0.00564 D107 -0.00707 0.00000 -0.00117 0.00187 0.00070 -0.00638 D108 3.13696 -0.00001 -0.00260 0.00397 0.00137 3.13833 D109 -0.00468 -0.00001 0.00009 -0.00028 -0.00019 -0.00488 D110 -3.14039 0.00001 0.00067 -0.00083 -0.00015 -3.14055 D111 3.12448 -0.00002 -0.00151 0.00206 0.00055 3.12503 D112 -0.01123 0.00000 -0.00093 0.00151 0.00059 -0.01065 D113 0.00087 0.00000 0.00061 -0.00090 -0.00030 0.00057 D114 -3.13821 -0.00002 -0.00031 0.00014 -0.00017 -3.13838 D115 3.13999 0.00002 0.00205 -0.00302 -0.00097 3.13902 D116 0.00091 -0.00001 0.00113 -0.00198 -0.00085 0.00007 D117 -0.00166 0.00001 -0.00066 0.00125 0.00060 -0.00106 D118 -3.14122 0.00003 0.00033 0.00016 0.00049 -3.14074 D119 3.13407 -0.00001 -0.00122 0.00177 0.00055 3.13462 D120 -0.00550 0.00001 -0.00024 0.00068 0.00044 -0.00506 D121 0.00356 -0.00001 0.00031 -0.00066 -0.00036 0.00320 D122 -3.14007 -0.00003 -0.00068 0.00043 -0.00024 -3.14031 D123 -3.14055 0.00001 0.00123 -0.00171 -0.00048 -3.14103 D124 -0.00098 -0.00001 0.00024 -0.00061 -0.00037 -0.00135 Item Value Threshold Converged? Maximum Force 0.002072 0.000002 NO RMS Force 0.000413 0.000001 NO Maximum Displacement 0.343246 0.000006 NO RMS Displacement 0.052064 0.000004 NO Predicted change in Energy=-2.334717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775999 -1.695437 2.598033 2 9 0 -3.568154 -0.933756 1.770785 3 9 0 -6.980562 -0.954502 -1.427207 4 8 0 -0.806838 0.255336 -1.252123 5 7 0 -2.145321 2.015443 0.721490 6 7 0 1.561701 -1.048356 0.249267 7 7 0 -1.870074 2.741987 -0.387492 8 7 0 -3.707520 3.543591 0.639464 9 7 0 8.646043 0.967888 -1.682987 10 6 0 -1.511586 -0.212367 -0.128115 11 6 0 -0.874055 -1.572051 0.294734 12 6 0 -1.380088 0.821150 1.018513 13 6 0 -2.993735 -0.426630 -0.471535 14 6 0 -0.819198 -2.555353 -0.879413 15 6 0 0.496225 -1.400611 0.899948 16 6 0 -3.948480 -0.773194 0.482677 17 6 0 -3.454306 -0.265107 -1.778931 18 6 0 2.668704 -0.982656 1.070665 19 6 0 -5.289646 -0.956794 0.195981 20 6 0 -4.790790 -0.440185 -2.120301 21 6 0 -3.246916 2.500183 1.311717 22 6 0 2.431053 -1.299839 2.379215 23 6 0 -5.686481 -0.783876 -1.120909 24 6 0 3.964118 -0.577154 0.490703 25 6 0 -2.834666 3.645496 -0.393134 26 6 0 5.160937 -0.721145 1.204215 27 6 0 4.002636 -0.033228 -0.799972 28 6 0 6.367094 -0.323732 0.650715 29 6 0 5.203119 0.365554 -1.365267 30 6 0 6.390612 0.222539 -0.638512 31 6 0 7.637324 0.634762 -1.216831 32 1 0 -1.523186 -1.987469 1.069640 33 1 0 -0.329765 1.097402 1.128334 34 1 0 -1.747190 0.421565 1.962645 35 1 0 -0.161013 -2.176185 -1.661896 36 1 0 -1.816423 -2.706503 -1.299112 37 1 0 -0.438898 -3.520878 -0.538227 38 1 0 -1.000412 1.203523 -1.346829 39 1 0 -2.734124 -0.001716 -2.543476 40 1 0 -5.994770 -1.221849 0.973443 41 1 0 -5.135490 -0.313732 -3.139449 42 1 0 -3.661793 2.072661 2.212974 43 1 0 3.119589 -1.311554 3.211219 44 1 0 -2.902822 4.400081 -1.163525 45 1 0 5.159791 -1.156698 2.196985 46 1 0 3.077927 0.075545 -1.353397 47 1 0 7.288740 -0.439633 1.209431 48 1 0 5.224293 0.788299 -2.363378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.487333 0.000000 3 F 8.770164 4.676763 0.000000 4 O 4.597237 4.263423 6.293586 0.000000 5 N 5.081944 3.438495 6.067703 2.963893 0.000000 6 N 2.559832 5.351967 8.705723 3.092533 4.832377 7 N 5.967059 4.588325 6.392349 2.839277 1.354057 8 N 7.168357 4.620167 5.934371 4.775424 2.186877 9 N 9.346552 12.834773 15.746485 9.489486 11.105513 10 C 3.855441 2.890622 5.669930 1.406702 2.467100 11 C 2.836034 3.137565 6.374627 2.395127 3.829928 12 C 3.671077 2.904005 6.363945 2.409264 1.449186 13 C 5.024243 2.369627 4.133611 2.420106 2.847250 14 C 3.921319 4.148480 6.389460 2.835320 5.021321 15 C 1.746049 4.182760 7.843277 3.011901 4.321925 16 C 5.257943 1.352646 3.588042 3.733272 3.329401 17 C 6.252930 3.613937 3.610187 2.749086 3.628560 18 C 2.534411 6.276221 9.967371 4.359743 5.682021 19 C 6.565630 2.333254 2.343916 4.864343 4.358570 20 C 7.404557 4.108406 2.353721 4.136346 4.593951 21 C 5.953292 3.479350 5.777254 4.191252 1.340467 22 C 1.715687 6.041083 10.158080 5.107751 5.889172 23 C 7.511666 3.587711 1.340737 4.990801 4.875493 24 C 3.981896 7.648588 11.117859 5.147087 6.640788 25 C 7.107007 5.117627 6.278355 4.042664 2.091568 26 C 4.703154 8.750042 12.425572 6.526979 7.816863 27 C 4.971978 8.045906 11.039602 4.839293 6.656522 28 C 6.077332 10.016778 13.523149 7.444556 8.828248 29 C 6.289263 9.405225 12.255140 6.012033 7.815131 30 C 6.758530 10.311098 13.446031 7.223634 8.827586 31 C 8.189065 11.702514 14.705529 8.452756 10.067945 32 H 2.776242 2.404955 6.089681 3.306647 4.065903 33 H 3.344051 3.876275 7.414459 2.569680 2.074745 34 H 3.354385 2.278073 6.385361 3.353600 2.058985 35 H 4.388178 4.993550 6.932087 2.548980 5.214188 36 H 4.788595 3.954170 5.454745 3.129530 5.146628 37 H 3.826792 4.670865 7.083074 3.860676 5.928711 38 H 5.207834 4.569549 6.358122 0.972367 2.499595 39 H 6.451726 4.491899 4.492893 2.334116 3.882734 40 H 6.979032 2.570451 2.608904 5.835225 5.036049 41 H 8.353054 5.191471 2.597431 4.756371 5.410454 42 H 5.834452 3.040204 5.781770 4.843587 2.127789 43 H 2.452708 6.851531 11.120050 6.147633 6.707230 44 H 8.052228 6.123942 6.735655 4.645418 3.132665 45 H 4.434942 8.741188 12.671377 7.034973 8.099643 46 H 4.903983 7.412799 10.111362 3.890242 5.945644 47 H 6.776507 10.882619 14.519983 8.490030 9.760481 48 H 7.111389 9.867315 12.364152 6.155768 8.082915 6 7 8 9 10 6 N 0.000000 7 N 5.152596 0.000000 8 N 7.000208 2.252424 0.000000 9 N 7.614904 10.743112 12.831155 0.000000 10 C 3.207240 2.987307 4.417977 10.343503 0.000000 11 C 2.491833 4.479779 5.858084 10.049624 1.560125 12 C 3.569442 2.430340 3.601708 10.384746 1.549260 13 C 4.653826 3.363006 4.184072 11.785446 1.536429 14 C 3.035398 5.422928 6.917117 10.131622 2.556058 15 C 1.297193 4.941457 6.494956 8.871352 2.549538 16 C 5.521982 4.175340 4.326347 12.897422 2.574111 17 C 5.466936 3.672670 4.518730 12.163385 2.549929 18 C 1.380024 6.049768 7.831288 6.864096 4.416474 19 C 6.852166 5.070986 4.790957 14.192898 3.864318 20 C 6.807266 4.653969 4.965908 13.517485 3.843681 21 C 6.069903 2.200335 1.323926 12.359557 3.527381 22 C 2.314237 6.518491 8.010469 7.763387 4.797259 23 C 7.381292 5.247339 5.073673 14.450116 4.329204 24 C 2.460068 6.769470 8.709575 5.388182 5.522621 25 C 6.463201 1.321665 1.355919 11.859173 4.087039 26 C 3.738114 7.997621 9.856797 4.830603 6.823234 27 C 2.844215 6.508509 8.620447 4.831477 5.557889 28 C 4.876274 8.850280 10.791393 3.508284 7.917865 29 C 4.226795 7.525526 9.670489 3.509626 6.852139 30 C 5.071657 8.639998 10.706768 2.594888 7.930598 31 C 6.472675 9.773373 11.858018 1.160082 9.252323 32 H 3.327382 4.960980 5.962297 10.941861 2.141434 33 H 2.992437 2.715684 4.199055 9.406670 2.165840 34 H 4.005632 3.304936 3.916726 11.027620 2.197421 35 H 2.809321 5.360356 7.112651 9.351464 2.834275 36 H 4.069232 5.524489 6.811607 11.095572 2.772161 37 H 3.276569 6.426077 7.872583 10.197826 3.502156 38 H 3.766020 2.010849 4.092641 9.655187 1.936829 39 H 5.229625 3.594824 4.862900 11.453767 2.715316 40 H 7.593074 5.880243 5.296458 15.040112 4.725613 41 H 7.541580 5.251060 5.585536 13.917417 4.712864 42 H 6.393886 3.228107 2.154451 12.956923 3.914772 43 H 3.356999 7.367405 8.763319 7.725983 5.814391 44 H 7.184248 2.101921 2.152181 12.059273 4.927706 45 H 4.092871 8.443830 10.156170 5.632229 7.127771 46 H 2.476011 5.703122 7.876619 5.648789 4.758975 47 H 5.838787 9.826329 11.709341 3.491342 8.904291 48 H 4.859403 7.619125 9.817636 3.493359 7.167273 11 12 13 14 15 11 C 0.000000 12 C 2.550949 0.000000 13 C 2.528280 2.526076 0.000000 14 C 1.532486 3.913758 3.070250 0.000000 15 C 1.507761 2.910469 3.874200 2.495976 0.000000 16 C 3.182072 3.070129 1.393616 3.850167 4.508123 17 C 3.558917 3.648017 1.395528 3.605295 4.906369 18 C 3.674316 4.432736 5.894978 4.294373 2.218895 19 C 4.459343 4.372905 2.449053 4.867933 5.845412 20 C 4.738600 4.803750 2.438856 4.667685 6.164158 21 C 4.821599 2.527878 3.436615 6.021072 5.421887 22 C 3.917001 4.568905 6.190121 4.770651 2.437610 23 C 5.077864 5.069345 2.792882 5.185257 6.533764 24 C 4.943293 5.549268 7.025687 5.354494 3.587736 25 C 5.616045 3.476417 4.075986 6.538281 6.183049 26 C 6.162169 6.722958 8.330280 6.593015 4.723748 27 C 5.229578 5.745483 7.015116 5.442198 4.129696 28 C 7.356580 7.839953 9.428423 7.678817 5.974019 29 C 6.591052 7.016309 8.283401 6.710892 5.514109 30 C 7.541014 7.967926 9.408255 7.730206 6.304385 31 C 8.921795 9.292213 10.709875 9.044526 7.721321 32 H 1.092896 2.812727 2.640825 2.148697 2.109791 33 H 2.849057 1.091583 3.461068 4.196811 2.640926 34 H 2.742043 1.088952 2.863310 4.219065 3.079377 35 H 2.168366 4.201757 3.535848 1.090531 2.756179 36 H 2.171493 4.243361 2.696065 1.092451 3.448124 37 H 2.163588 4.707705 4.013230 1.092371 2.727331 38 H 3.227152 2.425945 2.719719 3.792158 3.750926 39 H 3.739151 3.898499 2.130936 3.599598 4.924351 40 H 5.177355 5.046897 3.424404 5.656664 6.493872 41 H 5.615764 5.716612 3.423102 5.363115 7.015287 42 H 4.973435 2.863423 3.728182 6.249937 5.574654 43 H 4.952063 5.440907 7.191557 5.813291 3.497419 44 H 6.473699 4.459681 4.876910 7.266380 7.032743 45 H 6.340219 6.933303 8.610109 6.867953 4.846715 46 H 4.587927 5.104487 6.155887 4.725873 3.731192 47 H 8.291578 8.762111 10.418978 8.635867 6.867133 48 H 7.058801 7.419981 8.520042 7.064414 6.147785 16 17 18 19 20 16 C 0.000000 17 C 2.370069 0.000000 18 C 6.646558 6.791636 0.000000 19 C 1.383702 2.783376 8.006315 0.000000 20 C 2.756061 1.390458 8.131457 2.425058 0.000000 21 C 3.448840 4.152342 6.868976 4.167530 4.775778 22 C 6.676275 7.279993 1.367255 8.030777 8.552173 23 C 2.364793 2.384264 8.640117 1.386211 1.385341 24 C 7.915031 7.764125 1.476105 9.266237 9.136986 25 C 4.640307 4.194902 7.338228 5.249292 4.847919 26 C 9.138097 9.128502 2.509472 10.501750 10.496105 27 C 8.087830 7.524502 2.485976 9.391029 8.901305 28 C 10.326729 10.117634 3.780031 11.682772 11.497412 29 C 9.405499 8.690217 3.764930 10.690381 10.054726 30 C 10.447266 9.922740 4.269237 11.769267 11.298613 31 C 11.794131 11.142261 5.704022 13.100979 12.507189 32 H 2.775075 3.848391 4.310637 4.001474 4.821519 33 H 4.124452 4.480109 3.649765 5.448801 5.728748 34 H 2.909199 4.169551 4.718854 4.191655 5.164936 35 H 4.573017 3.809423 4.110803 5.589410 4.965750 36 H 3.384985 2.978809 5.357598 4.166541 3.828499 37 H 4.572656 4.607828 4.322995 5.535643 5.561708 38 H 3.993195 2.892262 4.907756 5.044280 4.203212 39 H 3.350737 1.082851 6.573797 3.866199 2.145042 40 H 2.151614 3.865860 8.667320 1.082543 3.410545 41 H 3.839257 2.163274 8.892579 3.400351 1.083269 42 H 3.342904 4.630714 7.121448 3.986949 5.134812 43 H 7.595549 8.319419 2.212112 8.940511 9.579064 44 H 5.528667 4.737809 8.062715 6.020075 5.282804 45 H 9.276127 9.529192 2.739416 10.641180 10.870437 46 H 7.311766 6.554937 2.676440 8.572198 7.922804 47 H 11.265635 11.152300 4.653908 12.629740 12.530050 48 H 9.730265 8.761811 4.632491 10.960775 10.093074 21 22 23 24 25 21 C 0.000000 22 C 6.915132 0.000000 23 C 4.759642 8.855023 0.000000 24 C 7.883088 2.537527 9.786424 0.000000 25 C 2.094805 7.737574 5.318067 8.052044 0.000000 26 C 9.004472 3.027835 11.093990 1.400788 9.249257 27 C 7.964510 3.765821 9.723449 1.401136 7.774782 28 C 10.041943 4.408279 12.191762 2.421595 10.075554 29 C 9.117345 4.947629 10.952821 2.422488 8.735506 30 C 10.093216 5.205998 12.128551 2.793297 9.842896 31 C 11.328726 6.616607 13.399459 4.228103 10.927286 32 H 4.813405 4.221828 4.855941 5.695144 5.965735 33 H 3.242097 3.864399 6.106776 4.652757 3.883578 34 H 2.644530 4.538113 5.145815 5.981897 4.138361 35 H 6.342996 4.880304 5.723809 4.920090 6.530708 36 H 5.997693 5.792223 4.324997 6.415000 6.496577 37 H 6.896408 4.656297 5.947086 5.395438 7.557624 38 H 3.714293 5.650237 5.095098 5.585150 3.199571 39 H 4.624388 7.252383 3.369255 7.375895 4.235119 40 H 4.638820 8.542644 2.161753 9.991402 5.961949 41 H 5.594435 9.417039 2.144558 9.800524 5.339618 42 H 1.080353 6.965928 4.834660 8.254832 3.154322 43 H 7.659623 1.080023 9.828155 2.941730 8.544990 44 H 3.139242 8.572649 5.884214 8.640845 1.080531 45 H 9.210277 2.738560 11.348525 2.162614 9.678901 46 H 7.279103 4.030202 8.809512 2.147570 6.973193 47 H 10.938603 5.070056 13.187317 3.404202 11.033578 48 H 9.391393 5.886824 11.093261 3.405625 8.774523 26 27 28 29 30 26 C 0.000000 27 C 2.414882 0.000000 28 C 1.385321 2.789184 0.000000 29 C 2.790148 1.385549 2.427784 0.000000 30 C 2.407961 2.407055 1.400382 1.399559 0.000000 31 C 3.719198 3.718996 2.453553 2.453540 1.434807 32 H 6.804351 6.152172 8.074655 7.530517 8.392265 33 H 5.784521 4.875078 6.862628 6.112811 7.003613 34 H 7.042956 6.395263 8.253377 7.706162 8.545727 35 H 6.217305 4.761424 7.169096 5.943260 7.051594 36 H 7.674102 6.423161 8.743534 7.662629 8.739056 37 H 6.498674 5.653268 7.612940 6.900776 7.788801 38 H 6.940778 5.182577 7.784783 6.259899 7.489412 39 H 8.768966 6.958789 9.650841 8.032615 9.324162 40 H 11.169322 10.222815 12.398647 11.549118 12.573080 41 H 11.182567 9.437012 12.110941 10.511708 11.806494 42 H 9.309324 8.500358 10.428899 9.711060 10.611539 43 H 2.922970 4.301574 4.251854 5.300756 5.279532 44 H 9.841613 8.214119 10.561119 9.056732 10.202716 45 H 1.084113 3.403372 2.131282 3.874114 3.384856 46 H 3.393380 1.083143 3.872274 2.144922 3.392131 47 H 2.146350 3.873156 1.083986 3.409869 2.158702 48 H 3.874294 2.147461 3.409892 1.084153 2.157672 31 32 33 34 35 31 C 0.000000 32 H 9.798928 0.000000 33 H 8.317953 3.308192 0.000000 34 H 9.910783 2.578970 1.778180 0.000000 35 H 8.301419 3.058173 4.304676 4.733029 0.000000 36 H 10.027171 2.492786 4.751036 4.519808 1.775735 37 H 9.107975 2.472299 4.910993 4.848593 1.774275 38 H 8.657417 4.036712 2.566606 3.481631 3.496610 39 H 10.475305 4.296998 4.524510 4.632314 3.482298 40 H 13.931198 4.537674 6.123332 4.660608 6.472132 41 H 12.951481 5.793666 6.580294 6.168679 5.513376 42 H 11.895426 4.729218 3.637304 2.540568 6.732219 43 H 6.618588 5.157381 4.694626 5.314901 5.937776 44 H 11.192638 6.905883 4.772937 5.190088 7.142350 45 H 4.582754 6.828123 6.029776 7.088879 6.651411 46 H 4.595593 5.594406 4.337689 5.864949 3.956790 47 H 2.676300 8.947926 7.772430 9.108074 8.170614 48 H 2.675978 8.063435 6.567736 8.212828 6.187225 36 37 38 39 40 36 H 0.000000 37 H 1.771928 0.000000 38 H 3.994553 4.825878 0.000000 39 H 3.115524 4.655490 2.426998 0.000000 40 H 4.982699 6.199871 6.017449 4.948662 0.000000 41 H 4.486469 6.253809 4.755461 2.493811 4.298711 42 H 6.211324 7.017395 4.528857 5.271378 4.222915 43 H 6.830313 5.621591 6.638962 8.312529 9.385479 44 H 7.190423 8.318865 3.724345 4.616117 6.762608 45 H 7.955636 6.664536 7.488482 9.280078 11.221654 46 H 5.630045 5.095765 4.231457 5.933144 9.455752 47 H 9.712645 8.500868 8.828616 10.711390 13.308613 48 H 7.932086 7.346558 6.320818 7.999560 11.876129 41 42 43 44 45 41 H 0.000000 42 H 6.042771 0.000000 43 H 10.462932 7.644379 0.000000 44 H 5.577554 4.170572 9.382462 0.000000 45 H 11.626733 9.394112 2.283654 10.352610 0.000000 46 H 8.414377 7.882341 4.770901 7.382887 4.296253 47 H 13.163969 11.279755 4.706296 11.529167 2.453949 48 H 10.447098 10.077455 6.317855 8.974108 4.958234 46 47 48 46 H 0.000000 47 H 4.956253 0.000000 48 H 2.476886 4.305197 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2842070 0.0624404 0.0595879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2761295959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.2339487421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.003288 0.010867 0.003814 Rot= 1.000000 -0.000423 -0.000097 0.000578 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2420 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3285 2865. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99354285 A.U. after 11 cycles NFock= 11 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 -0.000340957 -0.000060671 0.000059851 2 9 -0.000156644 -0.000636520 0.000206805 3 9 0.000096295 -0.000048823 0.000066598 4 8 -0.000036652 -0.000315774 0.000368895 5 7 0.000675472 0.000886271 -0.000730280 6 7 0.000360790 0.000277293 0.000188001 7 7 0.001002928 -0.001167835 -0.000566288 8 7 -0.000854459 0.000372387 0.000554067 9 7 -0.000420116 -0.000105550 0.000149263 10 6 -0.000072458 -0.000053880 0.000142974 11 6 -0.000094314 0.000739943 -0.000727268 12 6 0.000556258 0.000156548 -0.000100819 13 6 -0.000105380 0.000330583 -0.000433227 14 6 0.000121760 0.000142111 0.000084960 15 6 0.000527686 0.000156089 -0.000008480 16 6 0.000062697 -0.000089045 -0.000320181 17 6 0.000310732 -0.000329769 0.000427888 18 6 -0.000351443 -0.000147062 -0.000687698 19 6 -0.000166888 -0.000002483 -0.000225544 20 6 -0.000180708 -0.000124239 0.000213256 21 6 -0.000018171 0.001409629 -0.001438771 22 6 -0.000159550 0.000029787 0.000158516 23 6 -0.000045306 0.000119187 -0.000052794 24 6 -0.000058104 0.000158592 -0.000341959 25 6 -0.000313382 -0.001535879 0.002169007 26 6 -0.000307406 0.000161225 -0.000460028 27 6 -0.000299024 -0.000383383 0.000848138 28 6 -0.000276770 0.000211940 -0.000551304 29 6 0.000370001 -0.000147371 0.000588453 30 6 0.000033971 -0.000026539 0.000133623 31 6 0.000866245 0.000181008 -0.000274160 32 1 -0.000603150 -0.000090928 0.000419121 33 1 0.000144020 -0.000075113 -0.000152426 34 1 0.000228592 0.000088668 -0.000136892 35 1 0.000056857 0.000153857 0.000041181 36 1 -0.000041850 0.000018550 0.000024797 37 1 0.000116363 -0.000066560 -0.000020433 38 1 -0.000366641 -0.000228932 0.000220268 39 1 0.000287649 0.000112720 0.000070938 40 1 0.000027047 0.000037165 -0.000096080 41 1 0.000003310 0.000001994 0.000137976 42 1 -0.000203112 0.000106131 -0.000118893 43 1 -0.000149823 0.000063672 -0.000060248 44 1 -0.000046789 -0.000091442 0.000216691 45 1 -0.000043355 -0.000105035 0.000063935 46 1 -0.000366385 -0.000129013 0.000042971 47 1 0.000093125 0.000077528 -0.000186348 48 1 0.000137038 -0.000031035 0.000091948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169007 RMS 0.000427949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773824 RMS 0.000391363 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= -9.13D-05 DEPred=-2.33D-04 R= 3.91D-01 Trust test= 3.91D-01 RLast= 1.95D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00680 0.00709 Eigenvalues --- 0.01048 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01612 0.01689 0.01701 0.01730 0.01791 Eigenvalues --- 0.01999 0.02093 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02292 0.02380 0.02473 Eigenvalues --- 0.02518 0.02564 0.02592 0.03751 0.04597 Eigenvalues --- 0.04811 0.05222 0.05398 0.05602 0.05676 Eigenvalues --- 0.05838 0.06430 0.07034 0.09161 0.12617 Eigenvalues --- 0.13880 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16128 0.16838 Eigenvalues --- 0.17023 0.18281 0.19984 0.21514 0.22001 Eigenvalues --- 0.22260 0.22529 0.23319 0.23634 0.23852 Eigenvalues --- 0.23908 0.24414 0.24630 0.24684 0.24847 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26019 0.26494 0.28024 0.28888 0.29190 Eigenvalues --- 0.29733 0.30388 0.32047 0.32688 0.34481 Eigenvalues --- 0.34501 0.34525 0.34595 0.34778 0.35074 Eigenvalues --- 0.35175 0.35382 0.35482 0.35492 0.35571 Eigenvalues --- 0.35628 0.35668 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38348 0.40161 0.41942 0.42518 Eigenvalues --- 0.42885 0.43133 0.44531 0.45711 0.46099 Eigenvalues --- 0.46796 0.47015 0.47253 0.47475 0.47770 Eigenvalues --- 0.47838 0.48230 0.48437 0.49788 0.51836 Eigenvalues --- 0.52858 0.52982 0.55191 0.56065 0.59682 Eigenvalues --- 0.61270 0.65083 1.28032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.77327661D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.27457 0.31426 0.41117 Iteration 1 RMS(Cart)= 0.03028633 RMS(Int)= 0.00016415 Iteration 2 RMS(Cart)= 0.00031281 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29955 -0.00016 0.00236 -0.00289 -0.00053 3.29903 R2 3.24218 0.00000 0.00223 -0.00242 -0.00019 3.24199 R3 2.55613 0.00023 0.00237 -0.00245 -0.00008 2.55605 R4 2.53363 -0.00010 -0.00324 0.00351 0.00027 2.53389 R5 2.65828 -0.00085 -0.00342 0.00273 -0.00069 2.65759 R6 1.83751 -0.00017 -0.00023 0.00019 -0.00004 1.83747 R7 2.55880 -0.00140 -0.00135 0.00013 -0.00123 2.55757 R8 2.73856 -0.00015 -0.00175 0.00196 0.00020 2.73877 R9 2.53312 0.00068 0.00253 -0.00207 0.00046 2.53358 R10 2.45134 -0.00038 -0.00270 0.00267 -0.00003 2.45131 R11 2.60787 -0.00091 -0.00185 0.00099 -0.00086 2.60701 R12 2.49758 0.00042 0.00069 -0.00034 0.00035 2.49794 R13 2.50186 -0.00142 -0.00391 0.00302 -0.00089 2.50097 R14 2.56232 -0.00055 -0.00163 0.00110 -0.00053 2.56179 R15 2.19224 -0.00046 -0.00074 0.00063 -0.00011 2.19213 R16 2.94821 -0.00139 -0.00037 -0.00243 -0.00280 2.94541 R17 2.92768 -0.00005 -0.00023 -0.00021 -0.00044 2.92724 R18 2.90343 -0.00004 -0.00069 0.00081 0.00012 2.90355 R19 2.89598 -0.00026 -0.00056 0.00019 -0.00037 2.89561 R20 2.84926 -0.00042 -0.00109 0.00038 -0.00072 2.84854 R21 2.06527 0.00069 0.00176 -0.00118 0.00058 2.06585 R22 2.06279 0.00010 0.00034 -0.00020 0.00015 2.06294 R23 2.05782 -0.00023 0.00025 -0.00033 -0.00008 2.05774 R24 2.63355 0.00028 -0.00079 0.00121 0.00042 2.63397 R25 2.63717 -0.00069 -0.00091 0.00030 -0.00062 2.63655 R26 2.06080 0.00006 -0.00029 0.00046 0.00017 2.06098 R27 2.06443 0.00002 0.00025 -0.00026 -0.00001 2.06443 R28 2.06428 0.00010 0.00024 -0.00012 0.00012 2.06440 R29 2.61482 0.00016 -0.00027 0.00051 0.00024 2.61505 R30 2.62759 0.00009 -0.00046 0.00060 0.00014 2.62772 R31 2.04629 0.00017 0.00036 -0.00024 0.00013 2.04642 R32 2.58374 0.00029 0.00004 0.00029 0.00033 2.58407 R33 2.78943 -0.00032 -0.00054 0.00008 -0.00047 2.78897 R34 2.61956 -0.00031 0.00020 -0.00058 -0.00038 2.61917 R35 2.04571 -0.00010 -0.00020 0.00007 -0.00013 2.04558 R36 2.61791 -0.00030 0.00002 -0.00039 -0.00037 2.61755 R37 2.04708 -0.00013 -0.00016 -0.00003 -0.00019 2.04690 R38 2.04157 -0.00007 0.00020 -0.00034 -0.00014 2.04143 R39 2.04095 -0.00014 -0.00031 0.00012 -0.00019 2.04076 R40 2.64711 -0.00034 -0.00152 0.00128 -0.00024 2.64687 R41 2.64776 -0.00106 -0.00153 0.00040 -0.00113 2.64663 R42 2.04191 -0.00021 -0.00034 0.00003 -0.00031 2.04160 R43 2.61788 0.00030 0.00013 0.00021 0.00034 2.61822 R44 2.04868 0.00010 0.00079 -0.00072 0.00006 2.04874 R45 2.61831 0.00046 0.00036 0.00013 0.00049 2.61880 R46 2.04684 0.00028 0.00070 -0.00034 0.00036 2.04720 R47 2.64634 -0.00065 -0.00126 0.00062 -0.00064 2.64570 R48 2.04844 -0.00002 0.00020 -0.00027 -0.00006 2.04837 R49 2.64478 -0.00032 -0.00087 0.00059 -0.00028 2.64450 R50 2.04875 -0.00010 0.00013 -0.00030 -0.00017 2.04858 R51 2.71139 0.00046 0.00130 -0.00081 0.00048 2.71188 A1 1.56240 -0.00044 -0.00195 0.00134 -0.00062 1.56178 A2 1.87790 -0.00074 -0.00007 -0.00197 -0.00203 1.87587 A3 2.09754 -0.00053 -0.00133 0.00066 -0.00067 2.09687 A4 1.91096 0.00023 -0.00091 0.00119 0.00028 1.91124 A5 2.26753 0.00029 0.00200 -0.00192 0.00008 2.26761 A6 1.95330 -0.00016 0.00128 -0.00201 -0.00074 1.95256 A7 1.79461 -0.00138 -0.00227 -0.00048 -0.00275 1.79185 A8 1.79463 -0.00149 -0.00236 -0.00135 -0.00371 1.79092 A9 1.87717 0.00047 -0.00008 -0.00193 -0.00201 1.87517 A10 1.90398 -0.00061 -0.00157 -0.00063 -0.00219 1.90179 A11 1.92950 -0.00038 -0.00047 0.00028 -0.00019 1.92931 A12 1.92422 -0.00039 0.00048 -0.00114 -0.00066 1.92356 A13 1.91054 -0.00049 -0.00271 0.00394 0.00123 1.91177 A14 1.91807 0.00138 0.00423 -0.00056 0.00366 1.92174 A15 1.94569 0.00023 -0.00224 0.00245 0.00022 1.94590 A16 1.96176 -0.00041 -0.00245 0.00015 -0.00228 1.95948 A17 1.85535 -0.00006 0.00026 0.00010 0.00035 1.85570 A18 1.92620 0.00002 -0.00110 0.00063 -0.00045 1.92575 A19 1.89718 0.00007 0.00415 -0.00243 0.00172 1.89889 A20 1.87382 0.00015 0.00183 -0.00119 0.00064 1.87446 A21 1.93185 -0.00001 0.00119 -0.00135 -0.00016 1.93169 A22 1.89668 -0.00003 0.00017 -0.00038 -0.00022 1.89646 A23 1.87768 0.00013 0.00190 -0.00103 0.00087 1.87856 A24 1.90176 -0.00029 -0.00432 0.00306 -0.00127 1.90050 A25 1.94796 0.00019 0.00011 0.00073 0.00085 1.94881 A26 1.90711 0.00000 0.00103 -0.00112 -0.00008 1.90703 A27 2.14423 0.00128 0.00262 -0.00096 0.00168 2.14590 A28 2.10788 -0.00120 -0.00253 0.00104 -0.00148 2.10641 A29 2.03101 -0.00007 -0.00005 -0.00012 -0.00016 2.03085 A30 1.92651 -0.00025 -0.00474 0.00434 -0.00040 1.92611 A31 1.92885 -0.00002 0.00013 -0.00012 0.00001 1.92886 A32 1.91802 0.00010 0.00122 -0.00095 0.00027 1.91829 A33 1.90010 0.00011 0.00141 -0.00140 0.00001 1.90011 A34 1.89790 0.00004 0.00083 -0.00097 -0.00014 1.89776 A35 1.89178 0.00003 0.00126 -0.00101 0.00025 1.89203 A36 1.98457 0.00049 0.00062 0.00035 0.00098 1.98555 A37 2.11390 -0.00021 0.00127 -0.00192 -0.00064 2.11326 A38 2.18463 -0.00028 -0.00185 0.00152 -0.00031 2.18433 A39 2.08165 0.00051 0.00035 0.00051 0.00087 2.08252 A40 2.04214 -0.00035 -0.00028 -0.00037 -0.00065 2.04150 A41 2.15935 -0.00015 -0.00005 -0.00015 -0.00020 2.15914 A42 2.13253 0.00013 -0.00021 0.00044 0.00023 2.13276 A43 2.06022 -0.00033 -0.00386 0.00364 -0.00022 2.05999 A44 2.09041 0.00020 0.00408 -0.00408 -0.00001 2.09041 A45 2.00333 0.00007 -0.00061 0.00081 0.00021 2.00354 A46 2.07509 -0.00066 -0.00295 0.00176 -0.00119 2.07390 A47 2.20470 0.00059 0.00354 -0.00259 0.00095 2.20566 A48 2.04626 0.00011 0.00099 -0.00082 0.00017 2.04643 A49 2.11183 -0.00001 0.00054 -0.00058 -0.00004 2.11179 A50 2.12509 -0.00010 -0.00153 0.00140 -0.00013 2.12496 A51 2.06642 0.00009 0.00129 -0.00127 0.00002 2.06644 A52 2.12014 -0.00001 0.00106 -0.00113 -0.00007 2.12007 A53 2.09662 -0.00008 -0.00235 0.00240 0.00005 2.09667 A54 1.92552 0.00086 0.00218 -0.00011 0.00208 1.92759 A55 2.14100 -0.00020 -0.00054 0.00031 -0.00023 2.14077 A56 2.21664 -0.00066 -0.00162 -0.00024 -0.00186 2.21478 A57 1.92115 0.00004 0.00066 -0.00049 0.00017 1.92132 A58 2.11092 -0.00008 0.00113 -0.00160 -0.00047 2.11045 A59 2.25104 0.00004 -0.00180 0.00210 0.00030 2.25134 A60 2.06856 -0.00002 0.00067 -0.00074 -0.00008 2.06849 A61 2.08382 0.00012 0.00131 -0.00117 0.00014 2.08396 A62 2.13080 -0.00011 -0.00197 0.00192 -0.00006 2.13074 A63 2.11933 0.00070 0.00284 -0.00151 0.00133 2.12066 A64 2.08598 -0.00058 -0.00281 0.00179 -0.00102 2.08496 A65 2.07787 -0.00012 -0.00003 -0.00028 -0.00031 2.07756 A66 1.99895 0.00177 0.00334 0.00072 0.00405 2.00300 A67 2.12525 -0.00079 -0.00104 -0.00072 -0.00176 2.12349 A68 2.15897 -0.00098 -0.00230 0.00001 -0.00229 2.15669 A69 2.10701 0.00011 0.00022 -0.00001 0.00021 2.10722 A70 2.10231 -0.00011 -0.00131 0.00117 -0.00014 2.10217 A71 2.07380 -0.00000 0.00108 -0.00115 -0.00007 2.07373 A72 2.10758 -0.00005 -0.00139 0.00138 -0.00001 2.10758 A73 2.07851 -0.00025 -0.00312 0.00259 -0.00053 2.07798 A74 2.09709 0.00030 0.00451 -0.00398 0.00054 2.09763 A75 2.08789 0.00020 0.00140 -0.00107 0.00033 2.08822 A76 2.09863 0.00012 0.00194 -0.00163 0.00032 2.09895 A77 2.09664 -0.00032 -0.00334 0.00269 -0.00064 2.09600 A78 2.08734 0.00038 0.00282 -0.00222 0.00060 2.08793 A79 2.09990 -0.00005 0.00054 -0.00056 -0.00003 2.09988 A80 2.09594 -0.00033 -0.00335 0.00278 -0.00057 2.09537 A81 2.09864 -0.00052 -0.00301 0.00220 -0.00081 2.09782 A82 2.09178 0.00018 0.00085 -0.00051 0.00034 2.09212 A83 2.09276 0.00033 0.00216 -0.00169 0.00047 2.09324 A84 3.14023 0.00010 0.00068 0.00122 0.00190 3.14213 A85 3.14126 -0.00002 -0.00039 0.00007 -0.00031 3.14094 D1 0.00702 0.00000 -0.00021 0.00032 0.00010 0.00712 D2 3.13577 0.00009 0.00692 -0.00403 0.00288 3.13865 D3 -0.00437 -0.00005 -0.00050 -0.00123 -0.00173 -0.00610 D4 3.12490 -0.00005 -0.00091 -0.00042 -0.00133 3.12358 D5 -2.83493 -0.00011 0.00741 -0.00686 0.00055 -2.83437 D6 -0.74787 -0.00066 0.00707 -0.00969 -0.00261 -0.75049 D7 1.36321 0.00041 0.01101 -0.01061 0.00039 1.36360 D8 3.03445 0.00006 -0.00038 0.00144 0.00106 3.03550 D9 0.00886 0.00011 0.00130 0.00219 0.00349 0.01235 D10 -1.04121 0.00035 0.00143 0.00562 0.00704 -1.03416 D11 1.04656 -0.00003 -0.00305 0.00831 0.00526 1.05182 D12 3.10949 0.00003 -0.00068 0.00621 0.00553 3.11502 D13 1.95763 0.00027 -0.00094 0.00499 0.00405 1.96168 D14 -2.23779 -0.00011 -0.00542 0.00769 0.00227 -2.23552 D15 -0.17486 -0.00005 -0.00305 0.00558 0.00253 -0.17233 D16 -0.01521 -0.00012 -0.00121 -0.00233 -0.00354 -0.01875 D17 3.13376 -0.00013 -0.00466 0.00244 -0.00221 3.13155 D18 -3.02596 0.00000 0.00102 -0.00175 -0.00073 -3.02670 D19 0.12301 -0.00001 -0.00243 0.00302 0.00060 0.12360 D20 -0.00753 0.00004 0.00085 0.00071 0.00156 -0.00598 D21 -3.13568 -0.00004 -0.00662 0.00528 -0.00135 -3.13702 D22 0.00411 -0.00009 -0.00128 -0.00172 -0.00300 0.00111 D23 -3.12705 -0.00001 0.00033 -0.00065 -0.00032 -3.12736 D24 0.00014 -0.00008 -0.00107 -0.00138 -0.00246 -0.00232 D25 3.13607 -0.00006 -0.00158 0.00031 -0.00127 3.13480 D26 0.01417 0.00005 0.00049 0.00136 0.00184 0.01601 D27 -3.13520 0.00006 0.00412 -0.00367 0.00045 -3.13475 D28 -0.00889 0.00002 0.00039 0.00006 0.00046 -0.00843 D29 3.13849 -0.00001 0.00090 -0.00166 -0.00076 3.13773 D30 -0.93444 0.00013 0.01781 0.00703 0.02484 -0.90960 D31 1.23878 0.00003 0.01282 0.00987 0.02268 1.26147 D32 -2.99916 -0.00005 0.01387 0.00857 0.02244 -2.97672 D33 -3.00856 0.00081 0.01946 0.00958 0.02904 -2.97951 D34 -0.83533 0.00071 0.01447 0.01241 0.02688 -0.80844 D35 1.20992 0.00064 0.01553 0.01111 0.02664 1.23656 D36 1.16265 -0.00033 0.01565 0.00847 0.02412 1.18678 D37 -2.94730 -0.00043 0.01067 0.01130 0.02197 -2.92534 D38 -0.90206 -0.00051 0.01172 0.01000 0.02172 -0.88034 D39 1.23807 -0.00022 -0.00828 0.00726 -0.00103 1.23704 D40 -0.84664 0.00000 -0.00650 0.00663 0.00013 -0.84651 D41 -2.95430 0.00007 -0.00500 0.00553 0.00054 -2.95376 D42 -2.98745 -0.00025 -0.00903 0.00387 -0.00516 -2.99261 D43 1.21102 -0.00003 -0.00725 0.00324 -0.00401 1.20702 D44 -0.89663 0.00004 -0.00574 0.00214 -0.00360 -0.90023 D45 -0.87998 -0.00022 -0.00936 0.00767 -0.00169 -0.88167 D46 -2.96469 -0.00000 -0.00757 0.00704 -0.00053 -2.96522 D47 1.21084 0.00007 -0.00607 0.00594 -0.00013 1.21071 D48 -3.04036 -0.00046 -0.02766 -0.00347 -0.03112 -3.07149 D49 0.08905 -0.00020 -0.01918 -0.00736 -0.02654 0.06251 D50 1.17803 -0.00051 -0.02562 -0.00369 -0.02930 1.14872 D51 -1.97575 -0.00025 -0.01714 -0.00758 -0.02472 -2.00047 D52 -0.93767 -0.00058 -0.02716 -0.00443 -0.03160 -0.96928 D53 2.19174 -0.00032 -0.01868 -0.00833 -0.02701 2.16472 D54 1.12211 -0.00017 -0.00177 -0.00390 -0.00568 1.11644 D55 -0.98080 -0.00014 -0.00053 -0.00491 -0.00544 -0.98624 D56 -3.06787 -0.00021 -0.00296 -0.00297 -0.00593 -3.07380 D57 -1.07094 0.00017 0.00386 -0.00638 -0.00253 -1.07347 D58 3.10934 0.00021 0.00510 -0.00739 -0.00229 3.10704 D59 1.02226 0.00013 0.00267 -0.00546 -0.00278 1.01948 D60 -3.12162 -0.00006 -0.00021 -0.00386 -0.00407 -3.12568 D61 1.05866 -0.00003 0.00103 -0.00486 -0.00383 1.05483 D62 -1.02842 -0.00011 -0.00140 -0.00293 -0.00432 -1.03274 D63 1.93142 -0.00015 -0.00375 0.00038 -0.00337 1.92805 D64 -1.22456 -0.00005 0.00424 -0.00450 -0.00025 -1.22481 D65 -2.16783 -0.00013 -0.00930 0.00419 -0.00512 -2.17295 D66 0.95938 -0.00003 -0.00131 -0.00069 -0.00200 0.95738 D67 -0.10280 0.00006 -0.00383 0.00091 -0.00292 -0.10572 D68 3.02441 0.00015 0.00416 -0.00397 0.00019 3.02460 D69 -0.00217 -0.00021 0.00077 -0.00202 -0.00125 -0.00342 D70 3.12935 0.00008 0.00454 -0.00291 0.00162 3.13097 D71 -3.13208 -0.00045 -0.00736 0.00171 -0.00565 -3.13773 D72 -0.00056 -0.00016 -0.00359 0.00082 -0.00277 -0.00333 D73 -3.13166 -0.00007 -0.00448 0.00337 -0.00112 -3.13278 D74 0.01786 -0.00017 -0.00536 0.00355 -0.00181 0.01605 D75 -0.00149 0.00018 0.00348 -0.00029 0.00319 0.00170 D76 -3.13515 0.00008 0.00260 -0.00010 0.00250 -3.13266 D77 3.13359 0.00032 0.00488 -0.00147 0.00341 3.13699 D78 -0.00522 0.00025 0.00387 -0.00132 0.00255 -0.00267 D79 0.00186 0.00003 0.00119 -0.00060 0.00058 0.00244 D80 -3.13694 -0.00004 0.00018 -0.00046 -0.00027 -3.13722 D81 0.00212 -0.00008 -0.00103 -0.00042 -0.00145 0.00067 D82 -3.13948 -0.00007 -0.00168 0.00072 -0.00096 -3.14044 D83 3.13565 0.00002 -0.00017 -0.00057 -0.00075 3.13490 D84 -0.00594 0.00002 -0.00082 0.00057 -0.00026 -0.00620 D85 0.00122 0.00009 0.00111 0.00191 0.00302 0.00424 D86 -3.12678 0.00009 0.00153 0.00105 0.00258 -3.12420 D87 3.13147 -0.00000 -0.00071 0.00078 0.00008 3.13155 D88 0.00347 0.00000 -0.00029 -0.00007 -0.00036 0.00311 D89 -2.93833 -0.00002 -0.00293 0.00271 -0.00023 -2.93856 D90 0.20570 -0.00004 -0.00281 0.00162 -0.00119 0.20451 D91 0.21503 0.00007 -0.00107 0.00389 0.00281 0.21784 D92 -2.92413 0.00004 -0.00095 0.00280 0.00185 -2.92228 D93 -3.14072 -0.00004 -0.00074 -0.00001 -0.00075 -3.14147 D94 -0.00118 0.00008 0.00152 -0.00017 0.00135 0.00017 D95 -0.00194 0.00003 0.00027 -0.00016 0.00012 -0.00183 D96 3.13760 0.00015 0.00253 -0.00032 0.00222 3.13982 D97 3.13880 0.00006 0.00069 0.00050 0.00118 3.13999 D98 -0.00072 -0.00006 -0.00159 0.00066 -0.00093 -0.00166 D99 -0.00279 0.00005 0.00133 -0.00063 0.00070 -0.00209 D100 3.14087 -0.00007 -0.00095 -0.00046 -0.00142 3.13945 D101 -3.13062 -0.00001 0.00097 -0.00158 -0.00062 -3.13124 D102 0.02285 0.00002 0.00250 -0.00253 -0.00003 0.02283 D103 0.00855 0.00001 0.00084 -0.00050 0.00034 0.00889 D104 -3.12116 0.00004 0.00237 -0.00145 0.00093 -3.12023 D105 3.13284 0.00001 -0.00135 0.00187 0.00052 3.13336 D106 -0.00564 -0.00001 -0.00273 0.00282 0.00009 -0.00555 D107 -0.00638 -0.00002 -0.00123 0.00081 -0.00042 -0.00680 D108 3.13833 -0.00004 -0.00261 0.00176 -0.00085 3.13748 D109 -0.00488 -0.00000 0.00019 -0.00033 -0.00014 -0.00501 D110 -3.14055 0.00002 0.00053 -0.00018 0.00035 -3.14020 D111 3.12503 -0.00003 -0.00134 0.00062 -0.00072 3.12431 D112 -0.01065 -0.00001 -0.00100 0.00077 -0.00023 -0.01088 D113 0.00057 0.00001 0.00059 -0.00029 0.00030 0.00087 D114 -3.13838 -0.00001 -0.00007 -0.00027 -0.00034 -3.13872 D115 3.13902 0.00004 0.00198 -0.00124 0.00073 3.13975 D116 0.00007 0.00001 0.00132 -0.00122 0.00010 0.00016 D117 -0.00106 -0.00000 -0.00084 0.00085 0.00001 -0.00105 D118 -3.14074 0.00002 -0.00015 0.00087 0.00072 -3.14002 D119 3.13462 -0.00002 -0.00116 0.00069 -0.00047 3.13415 D120 -0.00506 0.00001 -0.00047 0.00070 0.00024 -0.00482 D121 0.00320 -0.00000 0.00045 -0.00054 -0.00009 0.00311 D122 -3.14031 -0.00003 -0.00024 -0.00056 -0.00080 -3.14111 D123 -3.14103 0.00002 0.00111 -0.00057 0.00054 -3.14048 D124 -0.00135 -0.00000 0.00042 -0.00058 -0.00016 -0.00152 Item Value Threshold Converged? Maximum Force 0.001774 0.000002 NO RMS Force 0.000391 0.000001 NO Maximum Displacement 0.113404 0.000006 NO RMS Displacement 0.030284 0.000004 NO Predicted change in Energy=-8.859094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757044 -1.703251 2.589067 2 9 0 -3.542451 -0.993199 1.770602 3 9 0 -7.002171 -0.945122 -1.375143 4 8 0 -0.821315 0.230675 -1.281219 5 7 0 -2.112965 2.015547 0.696457 6 7 0 1.555772 -1.052462 0.245145 7 7 0 -1.851372 2.725567 -0.425663 8 7 0 -3.661123 3.560633 0.629666 9 7 0 8.638522 0.989777 -1.655712 10 6 0 -1.514027 -0.224622 -0.145158 11 6 0 -0.877993 -1.583771 0.276202 12 6 0 -1.355548 0.815680 0.991566 13 6 0 -3.001878 -0.431736 -0.467987 14 6 0 -0.812303 -2.561910 -0.901443 15 6 0 0.487989 -1.409554 0.889343 16 6 0 -3.941872 -0.800880 0.492707 17 6 0 -3.481855 -0.245102 -1.764667 18 6 0 2.656892 -0.983796 1.073415 19 6 0 -5.287112 -0.979790 0.221980 20 6 0 -4.823306 -0.413851 -2.089648 21 6 0 -3.198791 2.518189 1.301307 22 6 0 2.411528 -1.300005 2.380961 23 6 0 -5.703779 -0.778740 -1.084536 24 6 0 3.953598 -0.573043 0.500709 25 6 0 -2.805817 3.640053 -0.419095 26 6 0 5.147978 -0.712160 1.219010 27 6 0 3.995622 -0.029618 -0.789418 28 6 0 6.355054 -0.309968 0.670539 29 6 0 5.197197 0.373990 -1.349581 30 6 0 6.382356 0.236107 -0.618326 31 6 0 7.630206 0.652477 -1.191836 32 1 0 -1.530930 -2.002943 1.046305 33 1 0 -0.300774 1.081987 1.082424 34 1 0 -1.711338 0.427034 1.944502 35 1 0 -0.153128 -2.175219 -1.679526 36 1 0 -1.806811 -2.717315 -1.325997 37 1 0 -0.427238 -3.526522 -0.562823 38 1 0 -1.011008 1.179395 -1.378209 39 1 0 -2.773084 0.033903 -2.534416 40 1 0 -5.980167 -1.263326 1.003669 41 1 0 -5.183035 -0.266868 -3.100712 42 1 0 -3.601782 2.104131 2.214081 43 1 0 3.094014 -1.307469 3.217856 44 1 0 -2.880297 4.387718 -1.195396 45 1 0 5.144479 -1.148180 2.211606 46 1 0 3.072554 0.074587 -1.346820 47 1 0 7.274958 -0.422375 1.232762 48 1 0 5.221107 0.796165 -2.347775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433927 0.000000 3 F 8.746150 4.676290 0.000000 4 O 4.605475 4.268028 6.292400 0.000000 5 N 5.064424 3.499967 6.079590 2.960631 0.000000 6 N 2.560364 5.321880 8.710639 3.102704 4.803749 7 N 5.958763 4.638162 6.395796 2.831516 1.353408 8 N 7.146182 4.696083 5.956819 4.775417 2.188273 9 N 9.348168 12.808119 15.762418 9.497631 11.053479 10 C 3.849687 2.894020 5.670247 1.406336 2.466861 11 C 2.834954 3.111485 6.374979 2.391859 3.828428 12 C 3.655143 2.943040 6.370721 2.406904 1.449294 13 C 5.009174 2.370388 4.133865 2.419709 2.852244 14 C 3.922219 4.129695 6.415049 2.818304 5.019773 15 C 1.745769 4.146614 7.838755 3.019266 4.305053 16 C 5.223869 1.352605 3.588189 3.734808 3.364324 17 C 6.248957 3.614063 3.610316 2.745644 3.611306 18 C 2.534608 6.238430 9.964659 4.372318 5.647096 19 C 6.531334 2.332864 2.343807 4.864995 4.390032 20 C 7.395487 4.108256 2.353767 4.133389 4.583700 21 C 5.926847 3.559239 5.798587 4.189816 1.340712 22 C 1.715586 5.993040 10.141597 5.119162 5.856747 23 C 7.489480 3.587359 1.340879 4.989595 4.886095 24 C 3.982030 7.614454 11.121427 5.159556 6.598659 25 C 7.091820 5.177299 6.288660 4.037990 2.088904 26 C 4.705276 8.712450 12.426183 6.540072 7.773979 27 C 4.970271 8.019023 11.051365 4.848969 6.611003 28 C 6.079449 9.981860 13.527885 7.456670 8.781574 29 C 6.288309 9.380095 12.270504 6.020606 7.766560 30 C 6.759631 10.282021 13.457846 7.234109 8.778698 31 C 8.190546 11.675296 14.720475 8.462512 10.017635 32 H 2.775744 2.364404 6.075926 3.303024 4.075466 33 H 3.338637 3.910045 7.420076 2.565639 2.074739 34 H 3.323626 2.323850 6.394980 3.352011 2.059683 35 H 4.389994 4.978761 6.965283 2.528526 5.200844 36 H 4.788465 3.946384 5.489522 3.108674 5.155971 37 H 3.829001 4.644045 7.110079 3.845506 5.928069 38 H 5.212958 4.587306 6.356698 0.972348 2.493532 39 H 6.459844 4.492220 4.493059 2.327794 3.847234 40 H 6.935202 2.569750 2.608542 5.836652 5.079433 41 H 8.349929 5.191221 2.597474 4.752126 5.390106 42 H 5.799667 3.129480 5.808883 4.843342 2.127817 43 H 2.452233 6.799704 11.097742 6.159332 6.671771 44 H 8.040666 6.179794 6.742502 4.639804 3.129712 45 H 4.438487 8.699497 12.666771 7.049239 8.060729 46 H 4.900357 7.390316 10.126237 3.897548 5.901857 47 H 6.779632 10.845803 14.522770 8.502718 9.714124 48 H 7.109666 9.846969 12.384935 6.161833 8.033857 6 7 8 9 10 6 N 0.000000 7 N 5.131483 0.000000 8 N 6.974560 2.255272 0.000000 9 N 7.612447 10.703451 12.771590 0.000000 10 C 3.203330 2.982633 4.420240 10.335899 0.000000 11 C 2.491278 4.473307 5.859662 10.045870 1.558643 12 C 3.538769 2.429413 3.602972 10.340205 1.549028 13 C 4.654679 3.360658 4.192667 11.786870 1.536494 14 C 3.033294 5.409569 6.924275 10.124303 2.554857 15 C 1.297176 4.929612 6.479607 8.869345 2.546041 16 C 5.508962 4.201122 4.372685 12.887531 2.575534 17 C 5.483508 3.643664 4.499843 12.183610 2.548642 18 C 1.379570 6.027524 7.795258 6.864621 4.411103 19 C 6.843310 5.094451 4.839988 14.189018 3.865390 20 C 6.822882 4.632191 4.953974 13.541761 3.842938 21 C 6.039114 2.200220 1.323458 12.296422 3.528981 22 C 2.314154 6.500360 7.973075 7.766163 4.790377 23 C 7.385395 5.249317 5.093239 14.462210 4.329376 24 C 2.458602 6.740672 8.665326 5.388977 5.516653 25 C 6.440836 1.321852 1.355638 11.812116 4.084051 26 C 3.737401 7.969555 9.808381 4.831616 6.817695 27 C 2.840668 6.473847 8.574930 4.831786 5.550615 28 C 4.874973 8.818251 10.738110 3.509275 7.911705 29 C 4.223493 7.487714 9.619872 3.509363 6.844669 30 C 5.069704 8.603999 10.652765 2.595087 7.923952 31 C 6.470740 9.735761 11.801243 1.160023 9.245639 32 H 3.327612 4.962679 5.971991 10.939608 2.140629 33 H 2.950199 2.716622 4.200074 9.349701 2.164756 34 H 3.968720 3.304625 3.917894 10.972595 2.197788 35 H 2.808074 5.336094 7.109035 9.344029 2.830398 36 H 4.067823 5.517024 6.831963 11.088563 2.773737 37 H 3.272020 6.413703 7.880850 10.187216 3.501157 38 H 3.768929 2.001051 4.089616 9.655382 1.935124 39 H 5.257865 3.541391 4.820565 11.485233 2.713045 40 H 7.576952 5.916182 5.365484 15.028468 4.727062 41 H 7.564617 5.216372 5.557131 13.953588 4.711549 42 H 6.359336 3.227749 2.152972 12.885734 3.917630 43 H 3.356819 7.348296 8.719462 7.731144 5.806588 44 H 7.165851 2.100934 2.150491 12.018365 4.923756 45 H 4.093281 8.420394 10.110097 5.633413 7.123412 46 H 2.470874 5.667563 7.835905 5.649159 4.750815 47 H 5.837936 9.795397 11.654439 3.492386 8.898541 48 H 4.855444 7.578724 9.767366 3.492158 7.159299 11 12 13 14 15 11 C 0.000000 12 C 2.548955 0.000000 13 C 2.528218 2.529179 0.000000 14 C 1.532291 3.909822 3.085411 0.000000 15 C 1.507382 2.891495 3.870096 2.495114 0.000000 16 C 3.169723 3.090501 1.393839 3.852152 4.489038 17 C 3.568933 3.639129 1.395203 3.638580 4.915219 18 C 3.673001 4.398237 5.890872 4.292531 2.217948 19 C 4.450625 4.390122 2.449227 4.877407 5.829396 20 C 4.746731 4.799060 2.438792 4.702566 6.170548 21 C 4.823176 2.528245 3.445466 6.029497 5.402705 22 C 3.915544 4.538436 6.178621 4.770709 2.436582 23 C 5.078178 5.075381 2.792994 5.209583 6.529327 24 C 4.941280 5.509675 7.024029 5.351209 3.586256 25 C 5.611442 3.474238 4.076800 6.532311 6.169254 26 C 6.161244 6.684450 8.327350 6.591119 4.723403 27 C 5.225233 5.702758 7.016411 5.435181 4.126251 28 C 7.354933 7.798944 9.426730 7.675505 5.973225 29 C 6.586648 6.972412 8.285604 6.703315 5.510939 30 C 7.538223 7.924822 9.409169 7.724776 6.302763 31 C 8.918823 9.248657 10.711708 9.038395 7.719750 32 H 1.093202 2.824604 2.631627 2.150021 2.110161 33 H 2.844194 1.091660 3.462816 4.180355 2.620534 34 H 2.742450 1.088908 2.867593 4.223915 3.053434 35 H 2.167973 4.186409 3.552877 1.090621 2.756149 36 H 2.171328 4.249328 2.718131 1.092447 3.447328 37 H 2.163660 4.704530 4.026843 1.092436 2.725432 38 H 3.223330 2.422154 2.718053 3.776791 3.753856 39 H 3.756037 3.879837 2.130562 3.639987 4.943712 40 H 5.163726 5.070455 3.424546 5.658850 6.470818 41 H 5.627714 5.706865 3.422845 5.404377 7.027572 42 H 4.977452 2.863602 3.739519 6.265750 5.552219 43 H 4.950406 5.409504 7.177204 5.813911 3.496250 44 H 6.467883 4.457254 4.875556 7.256744 7.021385 45 H 6.340796 6.898956 8.605617 6.868257 4.847638 46 H 4.581612 5.062149 6.158525 4.716099 3.725999 47 H 8.290625 8.722190 10.416622 8.633438 6.866980 48 H 7.053253 7.375905 8.524015 7.054827 6.143821 16 17 18 19 20 16 C 0.000000 17 C 2.369861 0.000000 18 C 6.626791 6.803278 0.000000 19 C 1.383826 2.783072 7.989503 0.000000 20 C 2.755953 1.390532 8.141448 2.424671 0.000000 21 C 3.496030 4.137161 6.826775 4.214486 4.768070 22 C 6.646828 7.282240 1.367431 8.002050 8.550698 23 C 2.364847 2.384176 8.637107 1.386007 1.385146 24 C 7.898760 7.779810 1.475858 9.253856 9.152559 25 C 4.673745 4.166776 7.310865 5.283063 4.826505 26 C 9.119252 9.143003 2.510078 10.486029 10.510125 27 C 8.077282 7.543885 2.484512 9.385889 8.922540 28 C 10.310155 10.134062 3.780576 11.670043 11.514563 29 C 9.396644 8.711000 3.763993 10.687528 10.078634 30 C 10.435488 9.942249 4.269570 11.762695 11.320516 31 C 11.784011 11.162961 5.704612 13.096575 12.531284 32 H 2.750284 3.846775 4.310133 3.979354 4.816550 33 H 4.141322 4.470612 3.607676 5.463960 5.723012 34 H 2.931001 4.164666 4.672330 4.210986 5.163895 35 H 4.578425 3.848769 4.110278 5.603799 5.008111 36 H 3.396894 3.018285 5.356016 4.186613 3.871480 37 H 4.571205 4.641426 4.319096 5.542575 5.598690 38 H 4.001472 2.878129 4.913587 5.050520 4.192636 39 H 3.350582 1.082919 6.598242 3.865958 2.145160 40 H 2.151647 3.865492 8.641863 1.082476 3.410066 41 H 3.839051 2.163215 8.910767 3.399908 1.083171 42 H 3.393801 4.622090 7.071592 4.039725 5.133658 43 H 7.562193 8.318427 2.212345 8.906510 9.573511 44 H 5.558614 4.706269 8.041214 6.050773 5.256428 45 H 9.254026 9.541485 2.740545 10.620973 10.881028 46 H 7.304277 6.575490 2.674039 8.570698 7.945752 47 H 11.247587 11.168037 4.654796 12.614992 12.546174 48 H 9.725177 8.784407 4.631199 10.962679 10.120326 21 22 23 24 25 21 C 0.000000 22 C 6.871677 0.000000 23 C 4.778803 8.839661 0.000000 24 C 7.832837 2.538070 9.788781 0.000000 25 C 2.091122 7.711367 5.326042 8.017849 0.000000 26 C 8.950446 3.030487 11.093755 1.400662 9.213469 27 C 7.913408 3.764909 9.732762 1.400537 7.737131 28 C 9.983601 4.411021 12.194896 2.421785 10.035513 29 C 9.061866 4.947641 10.964958 2.422185 8.693745 30 C 10.034504 5.207959 12.137624 2.793891 9.800462 31 C 11.267823 6.619038 13.411005 4.228954 10.882707 32 H 4.825704 4.221185 4.842708 5.694061 5.967926 33 H 3.241773 3.836231 6.111504 4.601869 3.882461 34 H 2.645590 4.491234 5.154469 5.930952 4.136178 35 H 6.339519 4.881702 5.754467 4.917884 6.514816 36 H 6.020867 5.791777 4.359213 6.412259 6.498970 37 H 6.906158 4.656376 5.971966 5.389421 7.552357 38 H 3.709255 5.656194 5.093391 5.590052 3.193130 39 H 4.589736 7.267768 3.369201 7.404635 4.180905 40 H 4.703669 8.504048 2.161438 9.970413 6.011978 41 H 5.574185 9.423030 2.144331 9.825580 5.301534 42 H 1.080279 6.912011 4.859034 8.196748 3.150592 43 H 7.609745 1.079924 9.807716 2.942985 8.515480 44 H 3.135299 8.552423 5.888687 8.613248 1.080367 45 H 9.158660 2.742399 11.343974 2.162441 9.646500 46 H 7.232809 4.027754 8.821620 2.146864 6.937468 47 H 10.878927 5.073613 13.188802 3.404415 10.993361 48 H 9.336801 5.886307 11.109871 3.405168 8.731495 26 27 28 29 30 26 C 0.000000 27 C 2.414037 0.000000 28 C 1.385500 2.788726 0.000000 29 C 2.789230 1.385808 2.426792 0.000000 30 C 2.408049 2.407568 1.400042 1.399410 0.000000 31 C 3.719660 3.719865 2.453723 2.453971 1.435064 32 H 6.804687 6.148712 8.074410 7.527136 8.390735 33 H 5.738163 4.816479 6.812285 6.053395 6.947826 34 H 6.991017 6.344466 8.199563 7.653865 8.491903 35 H 6.216412 4.754789 7.166477 5.935765 7.046502 36 H 7.672470 6.417153 8.740567 7.655903 8.734183 37 H 6.494506 5.642816 7.607029 6.889648 7.780169 38 H 6.946700 5.184084 7.789380 6.260296 7.491932 39 H 8.797048 6.990310 9.680542 8.065040 9.355980 40 H 11.143867 10.210463 12.376491 11.539153 12.558309 41 H 11.206610 9.468162 12.138850 10.546391 11.839488 42 H 9.245538 8.443603 10.360935 9.649617 10.544907 43 H 2.927208 4.301634 4.256550 5.302091 5.283192 44 H 9.812813 8.182660 10.528137 9.021069 10.166888 45 H 1.084146 3.402529 2.131426 3.873220 3.384835 46 H 3.392615 1.083333 3.872006 2.145637 3.392872 47 H 2.146674 3.872663 1.083953 3.408781 2.157977 48 H 3.873287 2.147605 3.408752 1.084064 2.157118 31 32 33 34 35 31 C 0.000000 32 H 9.797293 0.000000 33 H 8.261791 3.321352 0.000000 34 H 9.856566 2.596940 1.778154 0.000000 35 H 8.295420 3.059112 4.273120 4.725814 0.000000 36 H 10.021516 2.492840 4.743768 4.537865 1.775814 37 H 9.098467 2.475626 4.895016 4.854504 1.774312 38 H 8.659270 4.034335 2.562935 3.478062 3.475655 39 H 10.507788 4.302703 4.504701 4.619802 3.532029 40 H 13.918793 4.510495 6.145095 4.686725 6.479619 41 H 12.987230 5.792199 6.569209 6.163471 5.564309 42 H 11.826459 4.745544 3.636218 2.541477 6.735445 43 H 6.622977 5.156493 4.668421 5.265106 5.939804 44 H 11.154493 6.905546 4.771820 5.187720 7.123480 45 H 4.583080 6.830053 5.991617 7.039522 6.652845 46 H 4.596757 5.588849 4.277314 5.817443 3.946814 47 H 2.675852 8.948555 7.725117 9.054369 8.168865 48 H 2.675930 8.058833 6.506853 8.162028 6.177223 36 37 38 39 40 36 H 0.000000 37 H 1.772137 0.000000 38 H 3.977484 4.811579 0.000000 39 H 3.156448 4.697532 2.398724 0.000000 40 H 4.995831 6.197659 6.027667 4.948356 0.000000 41 H 4.533563 6.299510 4.739673 2.493795 4.298173 42 H 6.245032 7.035139 4.524577 5.246028 4.296694 43 H 6.830252 5.622895 6.645263 8.325308 9.340521 44 H 7.186858 8.309804 3.717661 4.556333 6.810241 45 H 7.955956 6.663182 7.496292 9.306441 11.190626 46 H 5.621686 5.082439 4.230492 5.965193 9.448098 47 H 9.710434 8.496098 8.834029 10.740716 13.283751 48 H 7.923396 7.333177 6.318717 8.032619 11.871909 41 42 43 44 45 41 H 0.000000 42 H 6.030674 0.000000 43 H 10.465022 7.581574 0.000000 44 H 5.531547 4.166514 9.359719 0.000000 45 H 11.647101 9.331378 2.289611 10.327190 0.000000 46 H 8.446743 7.832357 4.769361 7.352718 4.295396 47 H 13.191087 11.209358 4.712143 11.496180 2.454358 48 H 10.485376 10.018217 6.318707 8.936441 4.957248 46 47 48 46 H 0.000000 47 H 4.955948 0.000000 48 H 2.477674 4.303881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2845655 0.0626829 0.0596432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3806220726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3384674403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.002009 -0.003469 0.002731 Rot= 1.000000 0.000011 -0.000002 -0.000066 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3612 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2803 2462. Error on total polarization charges = 0.00923 SCF Done: E(RwB97XD) = -1794.99362222 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 -0.000196882 -0.000025190 -0.000045107 2 9 0.000216258 0.000038756 0.000070555 3 9 0.000178479 0.000016882 0.000072625 4 8 -0.000039031 0.000152528 0.000097440 5 7 0.000033644 -0.000132533 -0.000129173 6 7 0.000088702 -0.000079090 0.000260057 7 7 0.000199419 -0.000052208 0.000151995 8 7 0.000151632 -0.000249354 -0.000053967 9 7 -0.000281024 -0.000106603 0.000162447 10 6 0.000104191 -0.000147201 -0.000029450 11 6 0.000041142 0.000135558 -0.000261580 12 6 -0.000257538 0.000222944 -0.000193375 13 6 0.000055984 -0.000011270 -0.000213519 14 6 0.000017987 0.000092139 -0.000012129 15 6 0.000348124 -0.000184465 -0.000033461 16 6 0.000047887 0.000021883 -0.000009569 17 6 0.000114892 -0.000069747 0.000184344 18 6 -0.000139780 0.000205942 -0.000234432 19 6 0.000011630 0.000024900 -0.000135876 20 6 -0.000059094 -0.000067342 0.000130128 21 6 0.000133237 0.000591975 -0.000192660 22 6 0.000068075 -0.000077746 0.000063921 23 6 -0.000223793 0.000012486 -0.000149314 24 6 0.000086894 0.000023661 -0.000121439 25 6 -0.000322265 -0.000148663 0.000277946 26 6 -0.000134917 0.000119134 -0.000296674 27 6 -0.000127832 -0.000104694 0.000288459 28 6 -0.000285963 0.000065474 -0.000252629 29 6 0.000168525 -0.000133165 0.000405547 30 6 0.000064293 -0.000016293 0.000055146 31 6 0.000498004 0.000188076 -0.000276338 32 1 -0.000056579 -0.000104761 0.000142599 33 1 0.000012561 -0.000093957 -0.000046441 34 1 -0.000173938 -0.000093952 0.000098286 35 1 -0.000038169 0.000058710 0.000149152 36 1 -0.000149182 0.000062025 -0.000027076 37 1 0.000007046 -0.000047377 0.000021712 38 1 -0.000082518 -0.000037832 -0.000011858 39 1 0.000149649 -0.000019440 0.000032343 40 1 0.000015107 0.000009826 -0.000044895 41 1 -0.000018735 0.000000866 0.000069394 42 1 -0.000113108 0.000025243 0.000011106 43 1 -0.000015514 0.000027424 -0.000062884 44 1 -0.000021642 0.000023227 0.000044271 45 1 -0.000052029 -0.000085628 0.000075745 46 1 -0.000184542 -0.000082947 0.000042841 47 1 0.000072873 0.000046471 -0.000097682 48 1 0.000087838 0.000005327 0.000023466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591975 RMS 0.000149833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468313 RMS 0.000124286 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.94D-05 DEPred=-8.86D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.5227D-01 3.1572D-01 Trust test= 8.96D-01 RLast= 1.05D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00230 0.00329 0.00391 0.00687 0.00750 Eigenvalues --- 0.01013 0.01089 0.01246 0.01448 0.01610 Eigenvalues --- 0.01610 0.01681 0.01704 0.01736 0.01791 Eigenvalues --- 0.02000 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02332 0.02415 0.02486 Eigenvalues --- 0.02537 0.02565 0.02586 0.03796 0.04597 Eigenvalues --- 0.04824 0.05166 0.05402 0.05608 0.05678 Eigenvalues --- 0.05865 0.06693 0.07070 0.09231 0.12635 Eigenvalues --- 0.14753 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16014 0.16092 0.16952 Eigenvalues --- 0.17267 0.18589 0.19961 0.21876 0.22008 Eigenvalues --- 0.22341 0.22577 0.23267 0.23628 0.23897 Eigenvalues --- 0.23971 0.24195 0.24646 0.24833 0.24888 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25188 Eigenvalues --- 0.25763 0.26413 0.27906 0.28461 0.29219 Eigenvalues --- 0.29628 0.30300 0.32005 0.32862 0.34445 Eigenvalues --- 0.34512 0.34531 0.34599 0.34824 0.35104 Eigenvalues --- 0.35193 0.35402 0.35476 0.35492 0.35539 Eigenvalues --- 0.35624 0.35635 0.35716 0.35932 0.36007 Eigenvalues --- 0.36037 0.38333 0.40150 0.41945 0.42536 Eigenvalues --- 0.43075 0.43228 0.44689 0.45795 0.46018 Eigenvalues --- 0.46709 0.46822 0.47311 0.47513 0.47699 Eigenvalues --- 0.47818 0.48077 0.48237 0.49534 0.51690 Eigenvalues --- 0.52959 0.53097 0.54862 0.56437 0.59095 Eigenvalues --- 0.61291 0.65094 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.39435524D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14611 0.25831 0.29159 0.30398 Iteration 1 RMS(Cart)= 0.01522930 RMS(Int)= 0.00005273 Iteration 2 RMS(Cart)= 0.00011344 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29903 -0.00008 0.00230 -0.00231 -0.00002 3.29901 R2 3.24199 0.00017 0.00191 -0.00151 0.00040 3.24238 R3 2.55605 0.00013 0.00192 -0.00166 0.00026 2.55632 R4 2.53389 -0.00019 -0.00276 0.00241 -0.00035 2.53354 R5 2.65759 -0.00009 -0.00206 0.00163 -0.00043 2.65716 R6 1.83747 -0.00002 -0.00016 0.00013 -0.00003 1.83744 R7 2.55757 -0.00018 0.00002 -0.00040 -0.00038 2.55719 R8 2.73877 0.00000 -0.00157 0.00148 -0.00008 2.73869 R9 2.53358 0.00012 0.00156 -0.00122 0.00034 2.53392 R10 2.45131 -0.00025 -0.00207 0.00169 -0.00038 2.45092 R11 2.60701 -0.00038 -0.00069 0.00008 -0.00061 2.60640 R12 2.49794 0.00011 0.00022 -0.00004 0.00018 2.49812 R13 2.50097 -0.00039 -0.00227 0.00158 -0.00069 2.50028 R14 2.56179 -0.00034 -0.00079 0.00031 -0.00049 2.56130 R15 2.19213 -0.00034 -0.00048 0.00029 -0.00019 2.19194 R16 2.94541 -0.00003 0.00217 -0.00260 -0.00043 2.94498 R17 2.92724 -0.00002 0.00024 -0.00037 -0.00012 2.92711 R18 2.90355 -0.00047 -0.00066 -0.00011 -0.00077 2.90279 R19 2.89561 -0.00022 -0.00012 -0.00031 -0.00043 2.89518 R20 2.84854 0.00002 -0.00021 0.00007 -0.00014 2.84840 R21 2.06585 0.00018 0.00090 -0.00049 0.00041 2.06626 R22 2.06294 -0.00001 0.00014 -0.00011 0.00002 2.06296 R23 2.05774 0.00017 0.00023 0.00002 0.00026 2.05799 R24 2.63397 -0.00025 -0.00098 0.00072 -0.00026 2.63371 R25 2.63655 -0.00035 -0.00018 -0.00031 -0.00049 2.63606 R26 2.06098 -0.00011 -0.00038 0.00024 -0.00014 2.06083 R27 2.06443 0.00014 0.00020 -0.00001 0.00020 2.06462 R28 2.06440 0.00005 0.00008 0.00002 0.00010 2.06451 R29 2.61505 0.00002 -0.00042 0.00045 0.00003 2.61508 R30 2.62772 0.00008 -0.00048 0.00054 0.00006 2.62778 R31 2.04642 0.00007 0.00018 -0.00006 0.00013 2.04655 R32 2.58407 0.00007 -0.00026 0.00038 0.00012 2.58419 R33 2.78897 -0.00011 -0.00001 -0.00023 -0.00024 2.78873 R34 2.61917 -0.00003 0.00049 -0.00055 -0.00006 2.61912 R35 2.04558 -0.00004 -0.00004 -0.00004 -0.00009 2.04550 R36 2.61755 -0.00008 0.00034 -0.00045 -0.00011 2.61743 R37 2.04690 -0.00006 0.00004 -0.00015 -0.00011 2.04679 R38 2.04143 0.00004 0.00028 -0.00024 0.00004 2.04148 R39 2.04076 -0.00006 -0.00008 -0.00004 -0.00012 2.04064 R40 2.64687 -0.00025 -0.00098 0.00059 -0.00039 2.64648 R41 2.64663 -0.00045 -0.00020 -0.00050 -0.00070 2.64593 R42 2.04160 -0.00001 0.00001 -0.00009 -0.00008 2.04152 R43 2.61822 0.00009 -0.00020 0.00033 0.00013 2.61835 R44 2.04874 0.00010 0.00056 -0.00036 0.00020 2.04894 R45 2.61880 0.00020 -0.00015 0.00043 0.00028 2.61908 R46 2.04720 0.00013 0.00023 0.00003 0.00026 2.04746 R47 2.64570 -0.00030 -0.00042 -0.00005 -0.00047 2.64523 R48 2.04837 0.00001 0.00021 -0.00020 0.00002 2.04839 R49 2.64450 -0.00020 -0.00043 0.00014 -0.00029 2.64421 R50 2.04858 -0.00002 0.00025 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-0.00029 0.00060 3.14035 D116 0.00016 0.00001 0.00094 -0.00062 0.00032 0.00048 D117 -0.00105 -0.00001 -0.00067 0.00049 -0.00018 -0.00123 D118 -3.14002 0.00000 -0.00075 0.00089 0.00014 -3.13988 D119 3.13415 -0.00001 -0.00049 0.00013 -0.00035 3.13379 D120 -0.00482 -0.00000 -0.00057 0.00054 -0.00004 -0.00485 D121 0.00311 0.00000 0.00043 -0.00035 0.00008 0.00319 D122 -3.14111 -0.00001 0.00052 -0.00076 -0.00024 -3.14135 D123 -3.14048 0.00001 0.00039 -0.00003 0.00036 -3.14012 D124 -0.00152 0.00000 0.00047 -0.00043 0.00004 -0.00148 Item Value Threshold Converged? Maximum Force 0.000468 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.085347 0.000006 NO RMS Displacement 0.015249 0.000004 NO Predicted change in Energy=-1.598983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760867 -1.708710 2.595502 2 9 0 -3.556396 -0.990256 1.770422 3 9 0 -6.992489 -0.956085 -1.401689 4 8 0 -0.816628 0.236336 -1.261664 5 7 0 -2.110765 2.017567 0.706277 6 7 0 1.553079 -1.054063 0.250389 7 7 0 -1.828243 2.727083 -0.410834 8 7 0 -3.646854 3.574226 0.620574 9 7 0 8.625570 0.997988 -1.674348 10 6 0 -1.515510 -0.225006 -0.132118 11 6 0 -0.880125 -1.584915 0.286917 12 6 0 -1.366733 0.811389 1.009387 13 6 0 -3.000298 -0.434282 -0.465546 14 6 0 -0.817770 -2.560562 -0.892679 15 6 0 0.487493 -1.412903 0.896842 16 6 0 -3.946861 -0.802050 0.489003 17 6 0 -3.470154 -0.252841 -1.766384 18 6 0 2.656207 -0.985643 1.075467 19 6 0 -5.289759 -0.983532 0.208451 20 6 0 -4.808891 -0.424377 -2.101088 21 6 0 -3.200715 2.528368 1.297116 22 6 0 2.414688 -1.304002 2.383273 23 6 0 -5.696767 -0.786968 -1.101756 24 6 0 3.950308 -0.572850 0.498675 25 6 0 -2.776695 3.647932 -0.415980 26 6 0 5.147985 -0.712070 1.211040 27 6 0 3.986000 -0.027366 -0.790372 28 6 0 6.352216 -0.307595 0.657839 29 6 0 5.184900 0.378574 -1.354929 30 6 0 6.373675 0.240945 -0.629819 31 6 0 7.618759 0.659555 -1.208284 32 1 0 -1.532106 -2.004795 1.057752 33 1 0 -0.311364 1.069584 1.115610 34 1 0 -1.738980 0.422729 1.956168 35 1 0 -0.158877 -2.172594 -1.670259 36 1 0 -1.813264 -2.712861 -1.316312 37 1 0 -0.433846 -3.526693 -0.556927 38 1 0 -1.008313 1.184915 -1.355909 39 1 0 -2.755111 0.024008 -2.531188 40 1 0 -5.988466 -1.265692 0.985528 41 1 0 -5.161150 -0.281224 -3.115264 42 1 0 -3.619864 2.116177 2.203464 43 1 0 3.099492 -1.311667 3.218189 44 1 0 -2.835133 4.397216 -1.192036 45 1 0 5.149276 -1.150501 2.202694 46 1 0 3.059918 0.076041 -1.343170 47 1 0 7.275041 -0.420128 1.215246 48 1 0 5.204255 0.802415 -2.352496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453728 0.000000 3 F 8.755485 4.676557 0.000000 4 O 4.598850 4.266662 6.291481 0.000000 5 N 5.069575 3.502750 6.092402 2.953027 0.000000 6 N 2.560413 5.331164 8.704349 3.093048 4.802759 7 N 5.951286 4.643597 6.420043 2.819769 1.353206 8 N 7.158055 4.707953 5.983857 4.763875 2.188629 9 N 9.349406 12.814830 15.742190 9.481853 11.044266 10 C 3.850088 2.893179 5.669532 1.406110 2.467057 11 C 2.835091 3.117184 6.372426 2.391462 3.829911 12 C 3.659691 2.935936 6.370744 2.406445 1.449250 13 C 5.014034 2.370212 4.133550 2.419079 2.859371 14 C 3.922391 4.130138 6.400046 2.821133 5.018741 15 C 1.745761 4.158703 7.838498 3.013282 4.307596 16 C 5.236609 1.352745 3.588076 3.733823 3.371750 17 C 6.248771 3.613892 3.610319 2.745038 3.621704 18 C 2.534885 6.251354 9.961653 4.360734 5.646202 19 C 6.544767 2.333312 2.343628 4.863971 4.400049 20 C 7.397950 4.108229 2.353716 4.132715 4.596115 21 C 5.944137 3.568086 5.813993 4.181463 1.340895 22 C 1.715795 6.010647 10.146032 5.108778 5.858742 23 C 7.498024 3.587745 1.340693 4.988835 4.898348 24 C 3.982385 7.625102 11.113193 5.145605 6.594692 25 C 7.090627 5.186624 6.319930 4.024429 2.088304 26 C 4.707104 8.726772 12.420829 6.526128 7.771432 27 C 4.969159 8.023251 11.034648 4.832897 6.602443 28 C 6.081188 9.994222 13.518260 7.441283 8.776718 29 C 6.287664 9.383591 12.250400 6.003938 7.756390 30 C 6.760729 10.289963 13.441838 7.218013 8.770819 31 C 8.191956 11.682408 14.701574 8.446166 10.008665 32 H 2.776700 2.373803 6.079838 3.303675 4.078944 33 H 3.325459 3.898968 7.421426 2.569246 2.074625 34 H 3.346792 2.309552 6.385585 3.352598 2.060088 35 H 4.388375 4.977886 6.946242 2.530322 5.197619 36 H 4.789234 3.941295 5.469728 3.113524 5.153283 37 H 3.830171 4.647622 7.094889 3.847540 5.928454 38 H 5.207371 4.582362 6.355812 0.972331 2.482201 39 H 6.453477 4.491618 4.493521 2.326906 3.856247 40 H 6.952825 2.570387 2.608203 5.835570 5.088648 41 H 8.349901 5.191135 2.597226 4.751691 5.403098 42 H 5.828745 3.137113 5.814681 4.837256 2.128068 43 H 2.452458 6.819105 11.104855 6.148284 6.673851 44 H 8.034861 6.190414 6.781254 4.625163 3.129062 45 H 4.441174 8.717871 12.666959 7.036839 8.061273 46 H 4.897357 7.389658 10.105424 3.880714 5.891155 47 H 6.782331 10.860631 14.515441 8.487705 9.710549 48 H 7.108595 9.846884 12.359487 6.145030 8.021359 6 7 8 9 10 6 N 0.000000 7 N 5.115429 0.000000 8 N 6.971183 2.255837 0.000000 9 N 7.611548 10.670916 12.748179 0.000000 10 C 3.201544 2.981662 4.420784 10.330328 0.000000 11 C 2.490706 4.469800 5.863689 10.043714 1.558415 12 C 3.547011 2.428972 3.603248 10.348110 1.548962 13 C 4.650799 3.372081 4.203073 11.775967 1.536088 14 C 3.032667 5.404851 6.923097 10.121807 2.553452 15 C 1.296974 4.920582 6.483872 8.868580 2.545953 16 C 5.510879 4.213433 4.388519 12.883565 2.574925 17 C 5.471946 3.662421 4.513893 12.160575 2.547986 18 C 1.379249 6.008637 7.792811 6.865098 4.409088 19 C 6.843330 5.112168 4.862318 14.181246 3.864752 20 C 6.811799 4.655418 4.974595 13.516285 3.842258 21 C 6.043840 2.200059 1.323090 12.289535 3.530396 22 C 2.313879 6.485302 7.977876 7.767786 4.789350 23 C 7.379695 5.271755 5.117477 14.444489 4.328846 24 C 2.457625 6.716280 8.656209 5.389586 5.513080 25 C 6.426488 1.321950 1.355380 11.773587 4.082991 26 C 3.736731 7.945187 9.801539 4.831497 6.814944 27 C 2.838379 6.444878 8.557026 4.833051 5.544273 28 C 4.873905 8.790407 10.726198 3.508815 7.907716 29 C 4.221329 7.455936 9.597639 3.510543 6.837767 30 C 5.068527 8.573231 10.634155 2.595224 7.918589 31 C 6.469674 9.703424 11.779391 1.159923 9.239883 32 H 3.327776 4.963377 5.982370 10.938897 2.140962 33 H 2.955441 2.716295 4.200450 9.362574 2.163967 34 H 3.991020 3.304650 3.918638 10.997066 2.197826 35 H 2.805493 5.327266 7.102101 9.339118 2.828326 36 H 4.066747 5.514808 6.829425 11.084578 2.771353 37 H 3.273153 6.409009 7.882448 10.187954 3.500228 38 H 3.762173 1.985883 4.071509 9.640957 1.934629 39 H 5.240220 3.558313 4.830409 11.454376 2.711854 40 H 7.580245 5.932920 5.388984 15.025620 4.726469 41 H 7.550216 5.241385 5.577999 13.920714 4.710946 42 H 6.373717 3.227641 2.152249 12.893348 3.919744 43 H 3.356426 7.332386 8.725408 7.733626 5.805483 44 H 7.145168 2.100821 2.149827 11.963908 4.922374 45 H 4.093096 8.399521 10.109305 5.633123 7.122307 46 H 2.467210 5.638385 7.815009 5.651208 4.742553 47 H 5.837266 9.768258 11.644582 3.490664 8.895350 48 H 4.853102 7.545225 9.739826 3.493355 7.151287 11 12 13 14 15 11 C 0.000000 12 C 2.549710 0.000000 13 C 2.526914 2.528963 0.000000 14 C 1.532065 3.910150 3.076839 0.000000 15 C 1.507307 2.897981 3.870204 2.494638 0.000000 16 C 3.171528 3.087239 1.393700 3.846118 4.494771 17 C 3.563526 3.641685 1.394943 3.622717 4.909326 18 C 3.672408 4.406556 5.888529 4.292143 2.217607 19 C 4.451146 4.387867 2.448996 4.868080 5.833943 20 C 4.741795 4.801106 2.438464 4.685358 6.165748 21 C 4.829569 2.528694 3.453178 6.030824 5.412643 22 C 3.915279 4.545501 6.180150 4.770701 2.436271 23 C 5.075941 5.075516 2.792865 5.195571 6.529261 24 C 4.939858 5.517959 7.018535 5.349900 3.585430 25 C 5.610146 3.473563 4.088633 6.527636 6.163641 26 C 6.160679 6.693515 8.323618 6.590356 4.723354 27 C 5.221655 5.709150 7.005672 5.431736 4.123827 28 C 7.353631 7.807554 9.420592 7.673896 5.972755 29 C 6.582968 6.978626 8.273403 6.699571 5.508674 30 C 7.536032 7.932611 9.399696 7.722333 6.301829 31 C 8.916518 9.256359 10.701051 9.035695 7.718911 32 H 1.093419 2.821450 2.634869 2.150194 2.110689 33 H 2.838412 1.091673 3.462951 4.179430 2.617016 34 H 2.748575 1.089044 2.861833 4.226651 3.073905 35 H 2.167050 4.188505 3.542137 1.090546 2.754075 36 H 2.171027 4.246011 2.706432 1.092552 3.446945 37 H 2.163733 4.705590 4.019706 1.092491 2.725880 38 H 3.222929 2.421284 2.717084 3.778821 3.749797 39 H 3.747790 3.883714 2.130029 3.621879 4.932604 40 H 5.165764 5.067075 3.424327 5.651588 6.478239 41 H 5.621533 5.710004 3.422531 5.385185 7.020317 42 H 4.987726 2.864418 3.743303 6.269747 5.570642 43 H 4.950189 5.416026 7.179634 5.814114 3.495918 44 H 6.464925 4.456525 4.888603 7.250520 7.011471 45 H 6.341340 6.908789 8.605116 6.868424 4.848333 46 H 4.576013 5.066606 6.144661 4.710741 3.721824 47 H 8.290070 8.731510 10.411909 8.632404 6.867153 48 H 7.048796 7.381072 8.509094 7.050210 6.141145 16 17 18 19 20 16 C 0.000000 17 C 2.369736 0.000000 18 C 6.631603 6.793042 0.000000 19 C 1.383843 2.782956 7.993129 0.000000 20 C 2.755776 1.390564 8.132233 2.424429 0.000000 21 C 3.507344 4.146414 6.833808 4.228798 4.780452 22 C 6.656540 7.277084 1.367493 8.011933 8.547708 23 C 2.364934 2.384287 8.634347 1.385977 1.385085 24 C 7.900500 7.765059 1.475732 9.253741 9.138072 25 C 4.689415 4.185750 7.294578 5.306209 4.853154 26 C 9.123906 9.129527 2.510414 10.489298 10.497253 27 C 8.072621 7.523142 2.483546 9.378252 8.900881 28 C 10.312322 10.117253 3.780826 11.670237 11.497636 29 C 9.390581 8.687804 3.763270 10.677920 10.053722 30 C 10.433267 9.921521 4.269905 11.757455 11.298543 31 C 11.780519 11.140373 5.705183 13.089565 12.506737 32 H 2.757012 3.847222 4.310563 3.985505 4.818019 33 H 4.136724 4.475785 3.609993 5.461011 5.727723 34 H 2.920171 4.160619 4.698597 4.200014 5.157835 35 H 4.570517 3.828739 4.107623 5.591902 4.986432 36 H 3.385646 2.999925 5.355378 4.171511 3.850560 37 H 4.567157 4.626020 4.320889 5.534742 5.581202 38 H 3.998348 2.880328 4.904246 5.047788 4.193984 39 H 3.350252 1.082985 6.581012 3.865902 2.145704 40 H 2.151663 3.865331 8.649676 1.082430 3.409752 41 H 3.838814 2.163273 8.897725 3.399538 1.083112 42 H 3.400346 4.625403 7.091032 4.046829 5.137837 43 H 7.573590 8.314285 2.212250 8.918842 9.572069 44 H 5.576217 4.728230 8.016955 6.077746 5.288653 45 H 9.262714 9.531734 2.741024 10.629127 10.872667 46 H 7.295399 6.552031 2.672071 8.558465 7.921048 47 H 11.251861 11.152458 4.655424 12.617657 12.530742 48 H 9.715520 8.757994 4.630403 10.948625 10.091150 21 22 23 24 25 21 C 0.000000 22 C 6.884732 0.000000 23 C 4.793361 8.843554 0.000000 24 C 7.835316 2.538586 9.781271 0.000000 25 C 2.089956 7.701164 5.354012 7.994008 0.000000 26 C 8.955927 3.032396 11.088880 1.400456 9.190069 27 C 7.908113 3.764418 9.717506 1.400168 7.705974 28 C 9.985482 4.412944 12.186220 2.421747 10.006813 29 C 9.053921 4.947655 10.946838 2.421833 8.657789 30 C 10.030669 5.209526 12.123321 2.794364 9.766400 31 C 11.261905 6.620965 13.394289 4.229665 10.845441 32 H 4.836436 4.222002 4.846749 5.693847 5.972789 33 H 3.241811 3.830436 6.112778 4.608693 3.882204 34 H 2.646646 4.518514 5.145711 5.956799 4.135925 35 H 6.336966 4.879427 5.736844 4.914149 6.504207 36 H 6.018763 5.792011 4.340126 6.410350 6.496036 37 H 6.910630 4.658249 5.958294 5.390760 7.548778 38 H 3.694595 5.647400 5.092594 5.578274 3.174444 39 H 4.596334 7.255505 3.369614 7.382341 4.196116 40 H 4.718425 8.518695 2.161254 9.974783 6.035180 41 H 5.586252 9.416650 2.144033 9.806338 5.330105 42 H 1.080302 6.938716 4.864797 8.212471 3.149396 43 H 7.624237 1.079862 9.813837 2.943721 8.504963 44 H 3.134026 8.535065 5.922235 8.579176 1.080326 45 H 9.169324 2.744840 11.344082 2.162149 9.628262 46 H 7.223609 4.025818 8.802419 2.146217 6.905370 47 H 10.883097 5.076274 13.182218 3.404505 10.965738 48 H 9.324275 5.886100 11.087054 3.404836 8.691526 26 27 28 29 30 26 C 0.000000 27 C 2.413437 0.000000 28 C 1.385570 2.788338 0.000000 29 C 2.788380 1.385956 2.425839 0.000000 30 C 2.408177 2.408062 1.399793 1.399255 0.000000 31 C 3.720108 3.720678 2.453961 2.454409 1.435301 32 H 6.805751 6.146160 8.074835 7.524603 8.390031 33 H 5.743509 4.827360 6.819786 6.065474 6.958658 34 H 7.019492 6.365647 8.227179 7.674986 8.516780 35 H 6.212713 4.749338 7.161886 5.929911 7.041444 36 H 7.671353 6.412485 8.738287 7.650671 8.730534 37 H 6.496510 5.642236 7.608475 6.888993 7.780923 38 H 6.934536 5.170360 7.775614 6.245484 7.477435 39 H 8.775249 6.962446 9.655220 8.034493 9.327219 40 H 11.152484 10.206726 12.382156 11.533667 12.557940 41 H 11.188422 9.441394 12.115882 10.515458 11.811109 42 H 9.266017 8.450266 10.378151 9.654289 10.555322 43 H 2.929930 4.301615 4.259550 5.302759 5.285645 44 H 9.778024 8.140400 10.486404 8.972009 10.118934 45 H 1.084251 3.401924 2.131697 3.872470 3.385026 46 H 3.391921 1.083469 3.871750 2.146442 3.393678 47 H 2.147002 3.872281 1.083961 3.407700 2.157253 48 H 3.872417 2.147769 3.407646 1.084045 2.156480 31 32 33 34 35 31 C 0.000000 32 H 9.796530 0.000000 33 H 8.273781 3.308377 0.000000 34 H 9.881149 2.596694 1.778494 0.000000 35 H 8.290121 3.058751 4.277387 4.731110 0.000000 36 H 10.017381 2.493309 4.740975 4.532833 1.775996 37 H 9.099087 2.475790 4.892662 4.859728 1.774457 38 H 8.644314 4.034150 2.570496 3.476299 3.477532 39 H 10.477174 4.300265 4.512678 4.618210 3.508090 40 H 13.916751 4.517814 6.140026 4.674510 6.469914 41 H 12.955605 5.792644 6.576123 6.158427 5.539680 42 H 11.835050 4.759601 3.636613 2.542961 6.736299 43 H 6.625945 5.157481 4.661023 5.292602 5.937600 44 H 11.101992 6.909788 4.771559 5.187416 7.110095 45 H 4.583603 6.832392 5.994091 7.069929 6.649882 46 H 4.598012 5.583994 4.289320 5.833972 3.940050 47 H 2.675323 8.949962 7.731929 9.083609 8.164584 48 H 2.675716 8.055357 6.520828 8.180296 6.170844 36 37 38 39 40 36 H 0.000000 37 H 1.772507 0.000000 38 H 3.980223 4.813277 0.000000 39 H 3.139021 4.679045 2.404223 0.000000 40 H 4.982477 6.192342 6.024096 4.948253 0.000000 41 H 4.511921 6.278978 4.742462 2.494661 4.297689 42 H 6.242775 7.043611 4.511827 5.248037 4.304728 43 H 6.830829 5.625151 6.635463 8.313588 9.358305 44 H 7.184209 8.304088 3.699054 4.574350 6.837677 45 H 7.956214 6.665812 7.485568 9.288081 11.204645 46 H 5.614855 5.079789 4.216665 5.935373 9.439086 47 H 9.708899 8.498135 8.820486 10.716202 13.292418 48 H 7.916844 7.331673 6.303610 7.999335 11.861555 41 42 43 44 45 41 H 0.000000 42 H 6.034232 0.000000 43 H 10.460050 7.611145 0.000000 44 H 5.567491 4.165136 9.341371 0.000000 45 H 11.633624 9.357832 2.293212 10.298162 0.000000 46 H 8.417476 7.833278 4.767945 7.310747 4.294528 47 H 13.169338 11.229799 4.716125 11.455018 2.455071 48 H 10.449771 10.017376 6.319169 8.882625 4.956476 46 47 48 46 H 0.000000 47 H 4.955698 0.000000 48 H 2.478818 4.302505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830394 0.0627884 0.0597332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3465267051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3044058601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.001132 0.000009 -0.001436 Rot= 1.000000 -0.000033 -0.000013 -0.000069 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1371 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99362798 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067137 0.000015382 -0.000090152 2 9 0.000015878 -0.000108888 -0.000005417 3 9 0.000047431 0.000019381 0.000028521 4 8 0.000044344 -0.000289431 0.000035948 5 7 -0.000132519 -0.000326600 0.000191595 6 7 0.000017435 -0.000123296 0.000119565 7 7 -0.000353475 0.000301556 0.000134042 8 7 0.000344131 -0.000163123 -0.000166374 9 7 -0.000120581 -0.000024001 0.000018041 10 6 0.000045134 0.000022319 -0.000088904 11 6 -0.000024691 0.000059059 -0.000057952 12 6 0.000127720 0.000012389 0.000033718 13 6 -0.000010936 0.000108097 -0.000034494 14 6 -0.000015508 -0.000047129 -0.000038977 15 6 0.000035475 -0.000033409 0.000062239 16 6 0.000001673 0.000038751 0.000079228 17 6 0.000034561 0.000000020 0.000028461 18 6 -0.000072505 0.000104185 -0.000019205 19 6 0.000023445 0.000016401 -0.000012491 20 6 -0.000045166 -0.000036003 0.000037522 21 6 0.000077936 -0.000080864 0.000139187 22 6 0.000091115 -0.000034969 0.000027328 23 6 -0.000049024 -0.000020792 -0.000087510 24 6 0.000071533 -0.000029252 -0.000000877 25 6 -0.000152857 0.000361096 -0.000253728 26 6 0.000001205 0.000038526 -0.000087768 27 6 -0.000026187 0.000032003 -0.000015584 28 6 -0.000115248 -0.000011095 -0.000020486 29 6 0.000024047 -0.000055068 0.000130380 30 6 -0.000013467 0.000022916 -0.000072124 31 6 0.000192900 0.000037383 -0.000003192 32 1 -0.000031797 -0.000066920 0.000075524 33 1 -0.000009544 0.000025598 -0.000015722 34 1 0.000001186 0.000023765 -0.000050414 35 1 -0.000014069 0.000021986 0.000055501 36 1 -0.000018171 -0.000004109 -0.000011721 37 1 0.000000224 -0.000011054 -0.000006513 38 1 0.000074267 0.000189461 -0.000090305 39 1 0.000022921 0.000012017 0.000022727 40 1 -0.000001405 0.000000969 -0.000012011 41 1 -0.000008571 0.000004294 0.000011884 42 1 -0.000023264 -0.000009622 0.000030958 43 1 0.000025926 0.000003881 -0.000023556 44 1 -0.000004123 0.000030132 -0.000027161 45 1 -0.000022571 -0.000032368 0.000039280 46 1 -0.000030322 -0.000015732 0.000015199 47 1 0.000026043 0.000009304 -0.000015075 48 1 0.000016605 0.000012854 -0.000009131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361096 RMS 0.000093810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450527 RMS 0.000079273 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.76D-06 DEPred=-1.60D-05 R= 3.60D-01 Trust test= 3.60D-01 RLast= 5.09D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00280 0.00350 0.00622 0.00691 0.00863 Eigenvalues --- 0.00944 0.01089 0.01242 0.01445 0.01610 Eigenvalues --- 0.01653 0.01691 0.01733 0.01739 0.01792 Eigenvalues --- 0.02001 0.02096 0.02104 0.02153 0.02156 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 0.02341 0.02412 0.02489 Eigenvalues --- 0.02553 0.02565 0.02616 0.03822 0.04650 Eigenvalues --- 0.04884 0.05345 0.05464 0.05608 0.05673 Eigenvalues --- 0.05855 0.06729 0.07019 0.09212 0.12594 Eigenvalues --- 0.14584 0.15718 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16163 0.16864 Eigenvalues --- 0.17084 0.18329 0.19953 0.21443 0.21927 Eigenvalues --- 0.22319 0.22581 0.23058 0.23402 0.23655 Eigenvalues --- 0.23954 0.24147 0.24606 0.24783 0.24872 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25396 Eigenvalues --- 0.26215 0.26889 0.28065 0.29029 0.29294 Eigenvalues --- 0.29623 0.31290 0.32588 0.33003 0.34288 Eigenvalues --- 0.34506 0.34528 0.34605 0.34853 0.35085 Eigenvalues --- 0.35197 0.35391 0.35470 0.35492 0.35503 Eigenvalues --- 0.35614 0.35630 0.35712 0.35934 0.36026 Eigenvalues --- 0.36065 0.38556 0.39981 0.41904 0.42536 Eigenvalues --- 0.42998 0.43195 0.44581 0.44935 0.45841 Eigenvalues --- 0.46587 0.46813 0.47269 0.47489 0.47632 Eigenvalues --- 0.47819 0.48041 0.48235 0.49397 0.51958 Eigenvalues --- 0.52963 0.53249 0.54666 0.56236 0.59497 Eigenvalues --- 0.61572 0.65132 1.28002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.73162513D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12742 0.27548 0.19820 0.19160 0.20730 Iteration 1 RMS(Cart)= 0.00909302 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29901 -0.00006 0.00158 -0.00175 -0.00018 3.29883 R2 3.24238 0.00008 0.00095 -0.00082 0.00013 3.24251 R3 2.55632 0.00001 0.00107 -0.00106 0.00001 2.55632 R4 2.53354 -0.00005 -0.00156 0.00154 -0.00002 2.53352 R5 2.65716 0.00007 -0.00100 0.00102 0.00002 2.65718 R6 1.83744 0.00018 -0.00008 0.00018 0.00010 1.83754 R7 2.55719 0.00032 0.00037 -0.00029 0.00008 2.55727 R8 2.73869 0.00022 -0.00099 0.00121 0.00023 2.73891 R9 2.53392 -0.00009 0.00075 -0.00077 -0.00002 2.53391 R10 2.45092 -0.00007 -0.00107 0.00100 -0.00006 2.45086 R11 2.60640 -0.00005 0.00008 -0.00028 -0.00020 2.60620 R12 2.49812 0.00001 -0.00002 0.00007 0.00005 2.49818 R13 2.50028 0.00013 -0.00091 0.00086 -0.00005 2.50023 R14 2.56130 -0.00017 -0.00010 -0.00013 -0.00023 2.56107 R15 2.19194 -0.00012 -0.00016 0.00009 -0.00007 2.19187 R16 2.94498 0.00011 0.00189 -0.00197 -0.00008 2.94490 R17 2.92711 0.00010 0.00028 -0.00021 0.00007 2.92718 R18 2.90279 -0.00005 0.00022 -0.00053 -0.00030 2.90248 R19 2.89518 0.00002 0.00030 -0.00042 -0.00012 2.89506 R20 2.84840 0.00005 -0.00001 0.00004 0.00003 2.84843 R21 2.06626 0.00010 0.00024 -0.00005 0.00019 2.06645 R22 2.06296 -0.00000 0.00007 -0.00007 -0.00001 2.06296 R23 2.05799 -0.00005 -0.00006 0.00009 0.00003 2.05803 R24 2.63371 0.00003 -0.00044 0.00041 -0.00003 2.63368 R25 2.63606 -0.00006 0.00032 -0.00051 -0.00020 2.63586 R26 2.06083 -0.00004 -0.00013 0.00006 -0.00007 2.06076 R27 2.06462 0.00002 -0.00003 0.00012 0.00008 2.06470 R28 2.06451 0.00001 -0.00004 0.00008 0.00004 2.06455 R29 2.61508 0.00001 -0.00031 0.00035 0.00003 2.61512 R30 2.62778 0.00004 -0.00038 0.00045 0.00007 2.62785 R31 2.04655 0.00000 0.00001 0.00003 0.00004 2.04658 R32 2.58419 -0.00002 -0.00029 0.00032 0.00004 2.58423 R33 2.78873 0.00000 0.00021 -0.00028 -0.00008 2.78865 R34 2.61912 0.00001 0.00039 -0.00042 -0.00003 2.61909 R35 2.04550 -0.00001 0.00005 -0.00008 -0.00003 2.04546 R36 2.61743 -0.00005 0.00034 -0.00042 -0.00009 2.61735 R37 2.04679 -0.00001 0.00013 -0.00017 -0.00005 2.04674 R38 2.04148 0.00004 0.00015 -0.00012 0.00004 2.04151 R39 2.04064 -0.00000 0.00005 -0.00009 -0.00004 2.04061 R40 2.64648 -0.00007 -0.00032 0.00018 -0.00014 2.64634 R41 2.64593 -0.00003 0.00049 -0.00074 -0.00024 2.64569 R42 2.04152 0.00004 0.00008 -0.00006 0.00002 2.04154 R43 2.61835 -0.00003 -0.00026 0.00029 0.00003 2.61838 R44 2.04894 0.00005 0.00020 -0.00011 0.00009 2.04903 R45 2.61908 0.00002 -0.00035 0.00047 0.00012 2.61919 R46 2.04746 0.00002 -0.00008 0.00017 0.00009 2.04755 R47 2.64523 -0.00003 0.00014 -0.00030 -0.00016 2.64507 R48 2.04839 0.00001 0.00013 -0.00012 0.00001 2.04840 R49 2.64421 -0.00004 -0.00003 -0.00008 -0.00011 2.64410 R50 2.04855 0.00001 0.00020 -0.00021 -0.00001 2.04854 R51 2.71233 0.00006 -0.00000 0.00017 0.00017 2.71250 A1 1.56141 0.00003 -0.00033 0.00031 -0.00002 1.56139 A2 1.87545 0.00023 0.00154 -0.00129 0.00025 1.87570 A3 2.09654 0.00045 -0.00003 0.00053 0.00050 2.09704 A4 1.91105 -0.00026 -0.00047 0.00015 -0.00031 1.91073 A5 2.26816 -0.00019 0.00054 -0.00064 -0.00011 2.26806 A6 1.95268 0.00007 0.00101 -0.00096 0.00005 1.95274 A7 1.79123 0.00033 0.00102 -0.00077 0.00026 1.79149 A8 1.79011 0.00032 0.00174 -0.00163 0.00010 1.79021 A9 1.87513 -0.00005 0.00128 -0.00137 -0.00009 1.87504 A10 1.90153 0.00006 0.00069 -0.00043 0.00026 1.90179 A11 1.92918 0.00006 -0.00012 0.00025 0.00013 1.92931 A12 1.92468 0.00007 -0.00032 0.00075 0.00044 1.92512 A13 1.91089 -0.00006 -0.00148 0.00097 -0.00051 1.91038 A14 1.92193 -0.00007 -0.00003 -0.00019 -0.00022 1.92171 A15 1.94472 -0.00006 -0.00027 -0.00009 -0.00036 1.94436 A16 1.95967 0.00010 -0.00005 0.00045 0.00040 1.96007 A17 1.85620 0.00000 -0.00054 0.00070 0.00016 1.85635 A18 1.92548 -0.00000 -0.00006 0.00005 -0.00000 1.92548 A19 1.89918 0.00001 0.00087 -0.00102 -0.00015 1.89903 A20 1.87504 -0.00005 0.00007 -0.00012 -0.00005 1.87499 A21 1.93203 0.00029 0.00043 0.00007 0.00051 1.93253 A22 1.89634 0.00003 0.00026 0.00021 0.00047 1.89681 A23 1.87902 -0.00023 0.00012 -0.00081 -0.00069 1.87833 A24 1.89949 -0.00007 -0.00067 0.00064 -0.00004 1.89946 A25 1.94880 -0.00007 -0.00040 0.00007 -0.00032 1.94848 A26 1.90737 0.00005 0.00028 -0.00020 0.00009 1.90746 A27 2.14573 0.00000 0.00056 -0.00070 -0.00013 2.14560 A28 2.10630 -0.00002 -0.00039 0.00038 -0.00000 2.10630 A29 2.03114 0.00002 -0.00018 0.00031 0.00014 2.03128 A30 1.92519 -0.00007 -0.00145 0.00114 -0.00031 1.92487 A31 1.92861 0.00002 0.00027 -0.00033 -0.00006 1.92855 A32 1.91861 0.00002 0.00020 -0.00008 0.00012 1.91873 A33 1.90036 0.00002 0.00052 -0.00045 0.00007 1.90043 A34 1.89802 0.00002 0.00030 -0.00022 0.00008 1.89810 A35 1.89240 -0.00001 0.00018 -0.00007 0.00011 1.89252 A36 1.98582 -0.00004 -0.00050 0.00054 0.00004 1.98585 A37 2.11352 0.00001 0.00083 -0.00079 0.00005 2.11357 A38 2.18381 0.00003 -0.00034 0.00025 -0.00008 2.18373 A39 2.08227 0.00003 -0.00011 0.00007 -0.00004 2.08223 A40 2.04194 0.00001 -0.00014 0.00032 0.00018 2.04211 A41 2.15896 -0.00005 0.00025 -0.00038 -0.00013 2.15883 A42 2.13257 0.00000 -0.00008 0.00002 -0.00006 2.13251 A43 2.05943 -0.00003 -0.00143 0.00131 -0.00012 2.05931 A44 2.09116 0.00003 0.00151 -0.00133 0.00018 2.09134 A45 2.00346 -0.00000 -0.00038 0.00038 0.00000 2.00346 A46 2.07308 0.00001 -0.00011 -0.00008 -0.00019 2.07289 A47 2.20656 -0.00001 0.00050 -0.00030 0.00019 2.20675 A48 2.04657 0.00003 0.00030 -0.00025 0.00005 2.04662 A49 2.11185 -0.00000 0.00025 -0.00025 -0.00000 2.11185 A50 2.12476 -0.00002 -0.00055 0.00050 -0.00005 2.12471 A51 2.06663 0.00000 0.00049 -0.00047 0.00002 2.06665 A52 2.12020 0.00001 0.00049 -0.00047 0.00002 2.12022 A53 2.09635 -0.00001 -0.00098 0.00094 -0.00004 2.09631 A54 1.92826 -0.00003 -0.00072 0.00087 0.00016 1.92842 A55 2.14089 0.00003 -0.00024 0.00035 0.00011 2.14100 A56 2.21401 0.00000 0.00096 -0.00122 -0.00026 2.21375 A57 1.92137 -0.00006 0.00020 -0.00026 -0.00007 1.92131 A58 2.11057 0.00006 0.00077 -0.00069 0.00009 2.11066 A59 2.25116 -0.00001 -0.00097 0.00094 -0.00003 2.25113 A60 2.06850 -0.00001 0.00039 -0.00043 -0.00004 2.06846 A61 2.08419 0.00002 0.00040 -0.00034 0.00006 2.08426 A62 2.13050 -0.00001 -0.00079 0.00077 -0.00002 2.13047 A63 2.12155 -0.00001 -0.00009 0.00033 0.00023 2.12178 A64 2.08422 0.00000 -0.00021 0.00003 -0.00018 2.08404 A65 2.07742 0.00000 0.00030 -0.00035 -0.00005 2.07736 A66 2.00397 -0.00036 -0.00157 0.00138 -0.00019 2.00378 A67 2.12320 0.00018 0.00078 -0.00063 0.00015 2.12335 A68 2.15599 0.00018 0.00079 -0.00075 0.00004 2.15603 A69 2.10734 0.00001 -0.00012 0.00016 0.00004 2.10739 A70 2.10185 -0.00003 -0.00033 0.00021 -0.00012 2.10173 A71 2.07392 0.00002 0.00044 -0.00037 0.00007 2.07400 A72 2.10734 -0.00004 -0.00053 0.00045 -0.00008 2.10727 A73 2.07729 -0.00002 -0.00072 0.00053 -0.00018 2.07710 A74 2.09855 0.00005 0.00124 -0.00098 0.00026 2.09881 A75 2.08862 0.00004 0.00018 -0.00004 0.00014 2.08877 A76 2.09938 0.00001 0.00046 -0.00034 0.00012 2.09949 A77 2.09517 -0.00005 -0.00064 0.00038 -0.00026 2.09491 A78 2.08865 0.00005 0.00049 -0.00025 0.00024 2.08889 A79 2.09995 -0.00001 0.00023 -0.00023 0.00000 2.09996 A80 2.09458 -0.00004 -0.00073 0.00048 -0.00024 2.09434 A81 2.09696 -0.00006 -0.00033 0.00004 -0.00030 2.09666 A82 2.09247 0.00001 -0.00006 0.00018 0.00011 2.09258 A83 2.09375 0.00006 0.00040 -0.00021 0.00019 2.09394 A84 3.14036 0.00008 0.00082 0.00004 0.00086 3.14122 A85 3.14095 0.00000 -0.00004 0.00007 0.00003 3.14098 D1 0.00690 -0.00000 0.00001 -0.00011 -0.00010 0.00680 D2 3.14036 -0.00001 0.00038 -0.00013 0.00025 3.14062 D3 -0.00586 0.00002 0.00061 -0.00023 0.00038 -0.00548 D4 3.12319 -0.00000 0.00068 -0.00081 -0.00014 3.12305 D5 -2.83568 -0.00003 0.00440 -0.00484 -0.00044 -2.83611 D6 -0.75062 0.00006 0.00514 -0.00496 0.00018 -0.75044 D7 1.36346 0.00005 0.00549 -0.00532 0.00016 1.36362 D8 3.03434 -0.00001 0.00015 -0.00030 -0.00014 3.03420 D9 0.01087 -0.00002 -0.00018 -0.00060 -0.00078 0.01009 D10 -1.03243 -0.00004 -0.00502 0.00552 0.00050 -1.03193 D11 1.05245 0.00006 -0.00542 0.00648 0.00106 1.05352 D12 3.11625 0.00001 -0.00488 0.00591 0.00104 3.11729 D13 1.96373 -0.00002 -0.00469 0.00598 0.00129 1.96501 D14 -2.23458 0.00008 -0.00509 0.00694 0.00185 -2.23273 D15 -0.17078 0.00003 -0.00455 0.00637 0.00182 -0.16895 D16 -0.01718 0.00002 0.00020 0.00058 0.00078 -0.01640 D17 3.13114 0.00002 -0.00075 0.00098 0.00022 3.13136 D18 -3.02540 -0.00005 -0.00012 0.00012 0.00000 -3.02540 D19 0.12292 -0.00004 -0.00107 0.00052 -0.00055 0.12237 D20 -0.00584 -0.00002 -0.00062 0.00042 -0.00021 -0.00605 D21 -3.13892 -0.00001 -0.00102 0.00044 -0.00058 -3.13950 D22 0.00116 0.00003 0.00113 -0.00061 0.00052 0.00168 D23 -3.12732 0.00002 0.00033 -0.00013 0.00021 -3.12711 D24 -0.00137 0.00001 0.00012 0.00044 0.00056 -0.00081 D25 3.13478 0.00001 -0.00003 0.00014 0.00011 3.13489 D26 0.01510 -0.00001 -0.00010 -0.00029 -0.00040 0.01470 D27 -3.13358 -0.00001 0.00090 -0.00071 0.00019 -3.13339 D28 -0.00848 -0.00000 -0.00002 -0.00010 -0.00012 -0.00860 D29 3.13867 0.00000 0.00014 0.00021 0.00034 3.13901 D30 -0.91829 0.00002 0.00164 -0.00382 -0.00218 -0.92047 D31 1.25167 0.00004 0.00133 -0.00348 -0.00215 1.24952 D32 -2.98540 0.00004 0.00106 -0.00296 -0.00190 -2.98731 D33 -2.98849 -0.00006 0.00022 -0.00291 -0.00269 -2.99118 D34 -0.81853 -0.00004 -0.00009 -0.00257 -0.00266 -0.82119 D35 1.22758 -0.00004 -0.00036 -0.00205 -0.00241 1.22517 D36 1.17741 0.00002 0.00141 -0.00378 -0.00237 1.17505 D37 -2.93581 0.00005 0.00111 -0.00344 -0.00234 -2.93815 D38 -0.88970 0.00004 0.00084 -0.00292 -0.00209 -0.89179 D39 1.22405 0.00022 0.00681 0.00387 0.01068 1.23473 D40 -0.85894 0.00006 0.00665 0.00317 0.00982 -0.84912 D41 -2.96594 0.00008 0.00699 0.00294 0.00994 -2.95601 D42 -3.00515 0.00024 0.00860 0.00238 0.01098 -2.99417 D43 1.19505 0.00007 0.00844 0.00168 0.01012 1.20517 D44 -0.91196 0.00010 0.00878 0.00146 0.01024 -0.90172 D45 -0.89445 0.00016 0.00653 0.00396 0.01049 -0.88396 D46 -2.97744 -0.00001 0.00637 0.00326 0.00962 -2.96781 D47 1.19874 0.00002 0.00671 0.00304 0.00974 1.20848 D48 -3.06496 -0.00011 -0.00364 -0.00024 -0.00387 -3.06884 D49 0.07048 -0.00009 -0.00297 -0.00008 -0.00305 0.06743 D50 1.15590 -0.00005 -0.00423 0.00070 -0.00353 1.15238 D51 -1.99184 -0.00003 -0.00356 0.00085 -0.00271 -1.99454 D52 -0.96304 -0.00004 -0.00286 -0.00074 -0.00360 -0.96664 D53 2.17241 -0.00002 -0.00219 -0.00059 -0.00278 2.16962 D54 1.11719 0.00004 0.00193 -0.00140 0.00052 1.11771 D55 -0.98504 0.00004 0.00204 -0.00136 0.00068 -0.98436 D56 -3.07312 0.00003 0.00151 -0.00101 0.00050 -3.07262 D57 -1.07190 -0.00004 0.00222 -0.00195 0.00026 -1.07164 D58 3.10906 -0.00004 0.00233 -0.00191 0.00042 3.10948 D59 1.02098 -0.00005 0.00181 -0.00156 0.00024 1.02122 D60 -3.12484 0.00001 0.00164 -0.00123 0.00042 -3.12443 D61 1.05612 0.00002 0.00176 -0.00119 0.00057 1.05669 D62 -1.03196 0.00000 0.00123 -0.00084 0.00039 -1.03157 D63 1.92862 0.00002 -0.00042 0.00077 0.00035 1.92897 D64 -1.22207 0.00001 -0.00000 0.00074 0.00074 -1.22132 D65 -2.17398 0.00001 -0.00084 0.00101 0.00018 -2.17381 D66 0.95852 0.00000 -0.00042 0.00099 0.00057 0.95909 D67 -0.10621 -0.00001 0.00022 -0.00026 -0.00003 -0.10625 D68 3.02629 -0.00002 0.00064 -0.00028 0.00036 3.02665 D69 -0.00290 -0.00005 0.00061 -0.00112 -0.00051 -0.00341 D70 3.13153 0.00001 0.00102 -0.00074 0.00028 3.13180 D71 -3.13859 -0.00007 -0.00003 -0.00127 -0.00130 -3.13989 D72 -0.00416 -0.00001 0.00038 -0.00089 -0.00051 -0.00467 D73 -3.13333 -0.00001 -0.00129 0.00104 -0.00026 -3.13359 D74 0.01578 -0.00002 -0.00169 0.00142 -0.00028 0.01550 D75 0.00250 0.00001 -0.00066 0.00117 0.00051 0.00301 D76 -3.13157 0.00000 -0.00106 0.00155 0.00049 -3.13108 D77 3.13728 0.00006 0.00050 0.00043 0.00093 3.13820 D78 -0.00245 0.00005 0.00049 0.00022 0.00071 -0.00174 D79 0.00270 0.00000 0.00009 0.00006 0.00015 0.00285 D80 -3.13703 -0.00001 0.00008 -0.00015 -0.00006 -3.13709 D81 0.00045 -0.00000 0.00047 -0.00063 -0.00017 0.00028 D82 -3.14073 -0.00001 -0.00011 -0.00012 -0.00022 -3.14096 D83 3.13439 0.00001 0.00086 -0.00101 -0.00015 3.13425 D84 -0.00679 -0.00000 0.00029 -0.00049 -0.00020 -0.00700 D85 0.00402 -0.00003 -0.00110 0.00051 -0.00059 0.00343 D86 -3.12373 -0.00001 -0.00119 0.00118 -0.00002 -3.12375 D87 3.13133 -0.00002 -0.00024 -0.00001 -0.00025 3.13108 D88 0.00358 0.00001 -0.00034 0.00065 0.00032 0.00390 D89 -2.93769 0.00002 -0.00214 0.00316 0.00102 -2.93667 D90 0.20508 0.00003 -0.00123 0.00231 0.00109 0.20616 D91 0.21869 0.00000 -0.00303 0.00370 0.00067 0.21936 D92 -2.92172 0.00001 -0.00211 0.00285 0.00074 -2.92099 D93 3.14158 0.00001 0.00017 -0.00013 0.00004 -3.14156 D94 0.00056 0.00001 -0.00032 0.00055 0.00023 0.00079 D95 -0.00189 0.00002 0.00018 0.00008 0.00026 -0.00164 D96 3.14027 0.00002 -0.00031 0.00076 0.00045 3.14072 D97 3.14010 -0.00001 -0.00044 0.00041 -0.00003 3.14007 D98 -0.00206 -0.00001 0.00005 -0.00027 -0.00022 -0.00229 D99 -0.00189 -0.00000 0.00012 -0.00009 0.00003 -0.00186 D100 3.13913 -0.00000 0.00061 -0.00078 -0.00017 3.13896 D101 -3.13124 0.00001 0.00089 -0.00075 0.00014 -3.13110 D102 0.02332 0.00001 0.00091 -0.00062 0.00028 0.02361 D103 0.00918 0.00000 -0.00002 0.00009 0.00007 0.00925 D104 -3.11944 0.00000 -0.00001 0.00022 0.00021 -3.11923 D105 3.13326 -0.00001 -0.00095 0.00077 -0.00017 3.13308 D106 -0.00604 -0.00001 -0.00106 0.00082 -0.00025 -0.00629 D107 -0.00719 -0.00000 -0.00005 -0.00005 -0.00010 -0.00729 D108 3.13669 0.00000 -0.00017 -0.00001 -0.00018 3.13652 D109 -0.00502 0.00000 0.00019 -0.00018 0.00001 -0.00501 D110 -3.14003 -0.00000 -0.00009 0.00011 0.00002 -3.14000 D111 3.12380 0.00000 0.00018 -0.00031 -0.00013 3.12368 D112 -0.01120 -0.00000 -0.00010 -0.00001 -0.00012 -0.01132 D113 0.00108 -0.00000 -0.00005 0.00011 0.00005 0.00113 D114 -3.13879 0.00000 0.00023 -0.00021 0.00002 -3.13877 D115 3.14035 -0.00000 0.00007 0.00006 0.00013 3.14048 D116 0.00048 0.00000 0.00036 -0.00026 0.00010 0.00058 D117 -0.00123 -0.00000 -0.00029 0.00023 -0.00006 -0.00129 D118 -3.13988 -0.00001 -0.00064 0.00063 -0.00002 -3.13989 D119 3.13379 0.00000 -0.00001 -0.00006 -0.00007 3.13372 D120 -0.00485 -0.00000 -0.00036 0.00033 -0.00003 -0.00488 D121 0.00319 0.00000 0.00022 -0.00019 0.00003 0.00322 D122 -3.14135 0.00001 0.00057 -0.00059 -0.00001 -3.14137 D123 -3.14012 -0.00000 -0.00006 0.00012 0.00006 -3.14006 D124 -0.00148 0.00000 0.00029 -0.00027 0.00002 -0.00146 Item Value Threshold Converged? Maximum Force 0.000451 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.071067 0.000006 NO RMS Displacement 0.009087 0.000004 NO Predicted change in Energy=-7.905287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762499 -1.702456 2.598857 2 9 0 -3.554565 -0.990615 1.766420 3 9 0 -6.986707 -0.953175 -1.410067 4 8 0 -0.810714 0.237518 -1.261313 5 7 0 -2.119606 2.018186 0.707915 6 7 0 1.555255 -1.053883 0.252329 7 7 0 -1.848951 2.729307 -0.411161 8 7 0 -3.667233 3.563935 0.630502 9 7 0 8.628277 0.987328 -1.680519 10 6 0 -1.512064 -0.221074 -0.132167 11 6 0 -0.878709 -1.580803 0.290350 12 6 0 -1.365246 0.817458 1.007697 13 6 0 -2.996180 -0.430325 -0.467856 14 6 0 -0.818285 -2.559247 -0.886944 15 6 0 0.489314 -1.409866 0.899705 16 6 0 -3.943731 -0.799960 0.484965 17 6 0 -3.464165 -0.247927 -1.769123 18 6 0 2.658522 -0.984979 1.077003 19 6 0 -5.286154 -0.981781 0.202279 20 6 0 -4.802388 -0.419744 -2.105881 21 6 0 -3.209319 2.521982 1.305147 22 6 0 2.416947 -1.300649 2.385471 23 6 0 -5.691475 -0.783786 -1.108218 24 6 0 3.952837 -0.574889 0.498868 25 6 0 -2.804180 3.643181 -0.411411 26 6 0 5.150863 -0.714870 1.210354 27 6 0 3.988260 -0.031107 -0.790765 28 6 0 6.355215 -0.312688 0.655706 29 6 0 5.187365 0.372550 -1.356673 30 6 0 6.376586 0.234304 -0.632521 31 6 0 7.621872 0.650565 -1.212466 32 1 0 -1.531311 -1.997952 1.062280 33 1 0 -0.311190 1.082912 1.108918 34 1 0 -1.730578 0.426855 1.956389 35 1 0 -0.158542 -2.174138 -1.665169 36 1 0 -1.814107 -2.710353 -1.310343 37 1 0 -0.436308 -3.525436 -0.549077 38 1 0 -1.001468 1.186089 -1.358060 39 1 0 -2.748011 0.029930 -2.532548 40 1 0 -5.985767 -1.265475 0.977957 41 1 0 -5.153325 -0.275651 -3.120356 42 1 0 -3.620165 2.107634 2.214331 43 1 0 3.101918 -1.307409 3.220234 44 1 0 -2.872740 4.391553 -1.187529 45 1 0 5.152288 -1.152279 2.202509 46 1 0 3.061762 0.072686 -1.342886 47 1 0 7.278404 -0.425791 1.212402 48 1 0 5.206599 0.795151 -2.354761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453842 0.000000 3 F 8.756888 4.676652 0.000000 4 O 4.597761 4.266638 6.291484 0.000000 5 N 5.072018 3.497488 6.083051 2.960040 0.000000 6 N 2.560333 5.329797 8.702806 3.091381 4.811421 7 N 5.959899 4.635601 6.399611 2.830143 1.353247 8 N 7.157641 4.695416 5.965494 4.775324 2.188718 9 N 9.349785 12.814651 15.737422 9.478001 11.058222 10 C 3.850535 2.892859 5.669279 1.406119 2.467616 11 C 2.835060 3.112444 6.371262 2.391354 3.829740 12 C 3.661838 2.939032 6.370365 2.406708 1.449370 13 C 5.015048 2.370171 4.133454 2.419060 2.854124 14 C 3.922216 4.121672 6.395511 2.821720 5.018954 15 C 1.745668 4.156912 7.838017 3.012299 4.312167 16 C 5.237522 1.352748 3.588081 3.733851 3.364384 17 C 6.249767 3.613837 3.610346 2.744874 3.616465 18 C 2.534900 6.251222 9.960772 4.358648 5.655593 19 C 6.545927 2.333456 2.343578 4.863986 4.391184 20 C 7.399180 4.108244 2.353712 4.132644 4.588929 21 C 5.940951 3.559537 5.806700 4.190323 1.340885 22 C 1.715862 6.011514 10.146702 5.107131 5.865933 23 C 7.499343 3.587856 1.340683 4.988821 4.889544 24 C 3.982414 7.624998 11.111289 5.142923 6.606231 25 C 7.096389 5.174755 6.294230 4.036679 2.088574 26 C 4.707548 8.727526 12.419501 6.523540 7.783428 27 C 4.968751 8.022098 11.031032 4.829464 6.614505 28 C 6.081593 9.994849 13.516084 7.438294 8.789669 29 C 6.287393 9.382604 12.246160 6.000356 7.769328 30 C 6.760978 10.289951 13.438463 7.214753 8.784320 31 C 8.192307 11.682464 14.697674 8.442837 10.022706 32 H 2.776680 2.367297 6.079918 3.303888 4.074436 33 H 3.336315 3.905291 7.419802 2.565582 2.075068 34 H 3.340982 2.317809 6.392527 3.351955 2.059699 35 H 4.387792 4.970865 6.941158 2.530713 5.201238 36 H 4.789217 3.931051 5.463828 3.114346 5.150318 37 H 3.830128 4.637927 7.089821 3.848023 5.928343 38 H 5.206963 4.584618 6.356276 0.972386 2.492162 39 H 6.454158 4.491455 4.493663 2.326425 3.853395 40 H 6.953945 2.570596 2.608078 5.835623 5.079621 41 H 8.351176 5.191126 2.597195 4.751595 5.396369 42 H 5.819999 3.131145 5.817079 4.844631 2.128137 43 H 2.452560 6.820754 11.106103 6.146523 6.680990 44 H 8.042924 6.177251 6.748360 4.638255 3.129344 45 H 4.441851 8.719266 12.666711 7.034699 8.072553 46 H 4.896436 7.387434 10.100923 3.876841 5.902316 47 H 6.783005 10.861822 14.513748 8.484873 9.723688 48 H 7.108192 9.845359 12.354182 6.141224 8.034244 6 7 8 9 10 6 N 0.000000 7 N 5.132385 0.000000 8 N 6.981522 2.255618 0.000000 9 N 7.611181 10.696639 12.773383 0.000000 10 C 3.201539 2.982630 4.421845 10.328802 0.000000 11 C 2.490637 4.473314 5.861732 10.043028 1.558372 12 C 3.549905 2.429463 3.603409 10.350163 1.548998 13 C 4.650060 3.361937 4.196525 11.773202 1.535928 14 C 3.032780 5.409015 6.921886 10.121536 2.553051 15 C 1.296939 4.931390 6.487531 8.868304 2.546271 16 C 5.509759 4.200817 4.375067 12.881735 2.574678 17 C 5.470870 3.649233 4.508850 12.155693 2.547753 18 C 1.379142 6.027260 7.804304 6.865268 4.409016 19 C 6.841972 5.095375 4.844359 14.178636 3.864490 20 C 6.810500 4.638037 4.964481 13.510868 3.842037 21 C 6.049497 2.199840 1.323063 12.304392 3.531417 22 C 2.313807 6.500737 7.985070 7.768380 4.789688 23 C 7.378289 5.252876 5.101312 14.440211 4.328603 24 C 2.457359 6.738442 8.672523 5.389805 5.512579 25 C 6.442642 1.321978 1.355258 11.805307 4.084116 26 C 3.736460 7.968002 9.818514 4.831877 6.814747 27 C 2.837892 6.468155 8.576183 4.833077 5.542870 28 C 4.873571 8.814776 10.746083 3.509245 7.907162 29 C 4.220879 7.480511 9.619653 3.510371 6.836238 30 C 5.068295 8.598459 10.656452 2.595277 7.917608 31 C 6.469514 9.729325 11.803735 1.159886 9.238809 32 H 3.327789 4.961744 5.973541 10.938560 2.141114 33 H 2.963656 2.717713 4.200879 9.365051 2.163970 34 H 3.986616 3.304631 3.917893 10.993048 2.197640 35 H 2.805151 5.336084 7.106793 9.338270 2.827822 36 H 4.066748 5.513588 6.824050 11.083920 2.770531 37 H 3.273705 6.413766 7.879687 10.188812 3.499981 38 H 3.761338 1.999092 4.088379 9.637192 1.934846 39 H 5.239112 3.548976 4.831050 11.448253 2.711531 40 H 7.578807 5.916179 5.368382 15.023744 4.726221 41 H 7.548888 5.223830 5.569545 13.914051 4.710737 42 H 6.374137 3.227519 2.152102 12.901522 3.920844 43 H 3.356322 7.348007 8.732589 7.734588 5.805819 44 H 7.164713 2.100941 2.149746 12.004382 4.923572 45 H 4.092864 8.421125 10.124122 5.633678 7.122601 46 H 2.466462 5.660464 7.833420 5.651252 4.740466 47 H 5.837009 9.792814 11.664626 3.491140 8.895060 48 H 4.852644 7.569632 9.763343 3.492766 7.149340 11 12 13 14 15 11 C 0.000000 12 C 2.550091 0.000000 13 C 2.526293 2.528669 0.000000 14 C 1.532001 3.910367 3.074276 0.000000 15 C 1.507322 2.900349 3.870193 2.494596 0.000000 16 C 3.168903 3.088345 1.393682 3.840005 4.493983 17 C 3.564067 3.640225 1.394839 3.622309 4.909454 18 C 3.672306 4.409568 5.888113 4.292271 2.217527 19 C 4.448837 4.388562 2.448911 4.861755 5.833154 20 C 4.741860 4.799894 2.438365 4.683626 6.165711 21 C 4.826428 2.528732 3.450375 6.028366 5.413289 22 C 3.915274 4.548585 6.180686 4.770691 2.436226 23 C 5.074835 5.075169 2.792780 5.191263 6.528851 24 C 4.939553 5.520828 7.017427 5.349930 3.585226 25 C 5.611587 3.474062 4.078419 6.529933 6.172472 26 C 6.160518 6.696923 8.322959 6.590228 4.723299 27 C 5.220897 5.710916 7.003288 5.431723 4.123262 28 C 7.353316 7.810675 9.419385 7.673714 5.972615 29 C 6.582214 6.980322 8.270732 6.699545 5.508170 30 C 7.535623 7.935133 9.397743 7.722358 6.301665 31 C 8.916128 9.258794 10.698869 9.035768 7.718810 32 H 1.093517 2.820832 2.635263 2.150101 2.110735 33 H 2.843855 1.091670 3.461975 4.184009 2.626503 34 H 2.744459 1.089061 2.865915 4.222988 3.068883 35 H 2.166736 4.189271 3.539298 1.090506 2.753618 36 H 2.170961 4.245025 2.702889 1.092594 3.446931 37 H 2.163782 4.706081 4.017369 1.092512 2.726056 38 H 3.223045 2.421782 2.717376 3.779292 3.749522 39 H 3.749334 3.881440 2.129877 3.624320 4.932915 40 H 5.162777 5.068403 3.424249 5.643986 6.477163 41 H 5.622160 5.708350 3.422420 5.384749 7.020450 42 H 4.982153 2.864468 3.744959 6.264839 5.566764 43 H 4.950187 5.419034 7.180395 5.814121 3.495862 44 H 6.467560 4.457097 4.876851 7.254292 7.022565 45 H 6.341366 6.912720 8.605208 6.868189 4.848400 46 H 4.574801 5.067379 6.141446 4.710597 3.720843 47 H 8.289917 8.735002 10.411069 8.632222 6.867163 48 H 7.047890 7.382125 8.505750 7.050226 6.140556 16 17 18 19 20 16 C 0.000000 17 C 2.369733 0.000000 18 C 6.631326 6.791978 0.000000 19 C 1.383861 2.782914 7.992685 0.000000 20 C 2.755782 1.390599 8.131138 2.424359 0.000000 21 C 3.499623 4.145899 6.839765 4.219706 4.777733 22 C 6.657390 7.277112 1.367514 8.012850 8.547926 23 C 2.364975 2.384293 8.633546 1.385962 1.385039 24 C 7.899786 7.762899 1.475692 9.252701 9.135794 25 C 4.673710 4.173689 7.312752 5.284608 4.834400 26 C 9.123873 9.127651 2.510479 10.488983 10.495318 27 C 8.070632 7.519497 2.483271 9.375749 8.896969 28 C 10.311880 10.114554 3.780874 11.669393 11.494778 29 C 9.388467 8.683552 3.763072 10.675165 10.049090 30 C 10.432037 9.917902 4.270026 11.755647 11.294601 31 C 11.779154 11.136309 5.705394 13.087520 12.502239 32 H 2.754677 3.849072 4.310572 3.983848 4.819536 33 H 4.138825 4.471633 3.618892 5.462162 5.723964 34 H 2.927151 4.164143 4.693697 4.207526 5.162827 35 H 4.564985 3.827302 4.107244 5.585828 4.983716 36 H 3.377577 2.999452 5.355441 4.163063 3.848323 37 H 4.560644 4.625851 4.321576 5.527723 5.579571 38 H 3.999755 2.879280 4.902917 5.049045 4.193439 39 H 3.350201 1.083005 6.579475 3.865878 2.145860 40 H 2.151664 3.865272 8.649405 1.082412 3.409648 41 H 3.838796 2.163299 8.896400 3.399437 1.083088 42 H 3.398456 4.630432 7.090816 4.045782 5.142909 43 H 7.574983 8.314423 2.212239 8.920416 9.572538 44 H 5.558423 4.713046 8.039283 6.052178 5.264550 45 H 9.263458 9.530739 2.741100 10.629726 10.871725 46 H 7.292426 6.547687 2.671540 8.554949 7.916407 47 H 11.251910 11.150063 4.655571 12.617353 12.528231 48 H 9.712721 8.752893 4.630180 10.945036 10.085521 21 22 23 24 25 21 C 0.000000 22 C 6.887270 0.000000 23 C 4.786809 8.844181 0.000000 24 C 7.844563 2.538691 9.779525 0.000000 25 C 2.089927 7.715191 5.331046 8.017355 0.000000 26 C 8.965425 3.032875 11.087688 1.400383 9.214414 27 C 7.919360 3.764205 9.714144 1.400038 7.731852 28 C 9.996872 4.413401 12.184256 2.421728 10.034049 29 C 9.066954 4.947570 10.942944 2.421721 8.686503 30 C 10.043784 5.209903 12.120268 2.794529 9.795702 31 C 11.276315 6.621452 13.390797 4.229920 10.876580 32 H 4.827474 4.222063 4.846878 5.693718 5.967775 33 H 3.241694 3.841052 6.111278 4.615451 3.883474 34 H 2.645818 4.513352 5.152298 5.952231 4.135679 35 H 6.339050 4.878915 5.732070 4.913663 6.512488 36 H 6.013713 5.792075 4.334339 6.410234 6.492744 37 H 6.906446 4.658574 5.953660 5.391521 7.550816 38 H 3.708354 5.646543 5.093035 5.576231 3.191115 39 H 4.599025 7.254939 3.369693 7.379475 4.190222 40 H 4.707499 8.519855 2.161194 9.974080 6.012299 41 H 5.584889 9.416676 2.143946 9.803597 5.311696 42 H 1.080322 6.934869 4.867234 8.215175 3.149326 43 H 7.626500 1.079842 9.814960 2.943889 8.519341 44 H 3.134009 8.552677 5.893700 8.608018 1.080334 45 H 9.177252 2.745465 11.343894 2.162050 9.650617 46 H 7.234473 4.025231 8.798170 2.146025 6.930033 47 H 10.894508 5.076931 13.180714 3.404520 10.993261 48 H 9.338338 5.885943 11.082190 3.404721 8.721265 26 27 28 29 30 26 C 0.000000 27 C 2.413224 0.000000 28 C 1.385586 2.788196 0.000000 29 C 2.788089 1.386017 2.425508 0.000000 30 C 2.408218 2.408232 1.399709 1.399197 0.000000 31 C 3.720263 3.720973 2.454046 2.454570 1.435391 32 H 6.805856 6.145562 8.074820 7.524044 8.389884 33 H 5.751203 4.830643 6.825984 6.067773 6.962693 34 H 7.015292 6.360951 8.223061 7.670545 8.512674 35 H 6.211914 4.749014 7.161039 5.929546 7.040941 36 H 7.671158 6.412160 8.737962 7.650298 8.730286 37 H 6.497026 5.643186 7.609075 6.890007 7.781910 38 H 6.932645 5.167279 7.773182 6.242075 7.474488 39 H 8.772471 6.958081 9.651480 8.029338 9.322560 40 H 11.152654 10.204570 12.381901 11.531370 12.556701 41 H 11.185895 9.436916 12.112246 10.510025 11.806279 42 H 9.268518 8.455350 10.382460 9.661013 10.561674 43 H 2.930682 4.301472 4.260307 5.302776 5.286213 44 H 9.808344 8.172556 10.520577 9.008124 10.155825 45 H 1.084298 3.401717 2.131795 3.872223 3.385102 46 H 3.391698 1.083517 3.871655 2.146694 3.393934 47 H 2.147092 3.872144 1.083966 3.407336 2.157022 48 H 3.872120 2.147821 3.407276 1.084039 2.156276 31 32 33 34 35 31 C 0.000000 32 H 9.796422 0.000000 33 H 8.277030 3.314000 0.000000 34 H 9.877247 2.592070 1.778560 0.000000 35 H 8.289676 3.058516 4.281032 4.727805 0.000000 36 H 10.017138 2.493357 4.743463 4.529966 1.776042 37 H 9.100183 2.475623 4.899129 4.855213 1.774492 38 H 8.641179 4.034464 2.563808 3.477586 3.477925 39 H 10.471976 4.302959 4.506344 4.619878 3.509360 40 H 13.915351 4.515064 6.142710 4.682728 6.462842 41 H 12.950042 5.794804 6.571052 6.162958 5.538021 42 H 11.842693 4.748301 3.636111 2.542064 6.735497 43 H 6.626649 5.157560 4.671252 5.287531 5.937085 44 H 11.141477 6.905567 4.773082 5.187252 7.120625 45 H 4.583792 6.832700 6.003468 7.065981 6.648914 46 H 4.598429 5.582893 4.290537 5.828994 3.939854 47 H 2.675163 8.950157 7.738788 9.079773 8.163657 48 H 2.675684 8.054628 6.521187 8.175945 6.170652 36 37 38 39 40 36 H 0.000000 37 H 1.772630 0.000000 38 H 3.980568 4.813764 0.000000 39 H 3.142470 4.681747 2.401362 0.000000 40 H 4.972598 6.183506 6.025809 4.948210 0.000000 41 H 4.511574 6.278761 4.741339 2.494882 4.297544 42 H 6.236839 7.035967 4.524245 5.254556 4.301459 43 H 6.830936 5.625512 6.634461 8.312920 9.360319 44 H 7.181425 8.307980 3.715608 4.566003 6.810450 45 H 7.956029 6.665996 7.484273 9.286179 11.205740 46 H 5.614310 5.080660 4.213043 5.930480 9.435824 47 H 9.708616 8.498669 8.818260 10.712671 13.292790 48 H 7.916419 7.332828 6.299709 7.993309 11.858425 41 42 43 44 45 41 H 0.000000 42 H 6.040655 0.000000 43 H 10.460241 7.606625 0.000000 44 H 5.542533 4.165043 9.359652 0.000000 45 H 11.632156 9.358585 2.294308 10.326061 0.000000 46 H 8.412396 7.838556 4.767425 7.341326 4.294260 47 H 13.165987 11.233918 4.717169 11.489656 2.455293 48 H 10.443217 10.025516 6.319099 8.920329 4.956223 46 47 48 46 H 0.000000 47 H 4.955607 0.000000 48 H 2.479147 4.302060 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833043 0.0627302 0.0597234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4565418850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.4143910985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000177 -0.000024 -0.000494 Rot= 1.000000 -0.000002 0.000045 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1297 820. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363216 A.U. after 9 cycles NFock= 9 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 -0.000016205 0.000009619 -0.000061080 2 9 0.000016555 0.000026528 0.000004728 3 9 0.000036845 0.000018767 0.000018194 4 8 0.000050590 0.000203585 -0.000013370 5 7 -0.000006197 -0.000043531 0.000076495 6 7 -0.000015859 -0.000073785 0.000073678 7 7 -0.000128366 -0.000000805 -0.000033330 8 7 0.000241017 -0.000163844 -0.000049868 9 7 -0.000032581 -0.000010111 0.000013296 10 6 0.000004107 0.000005103 0.000023397 11 6 -0.000009711 -0.000022489 -0.000000940 12 6 -0.000029024 0.000008754 0.000058356 13 6 -0.000044577 -0.000002875 -0.000033511 14 6 -0.000006322 -0.000078185 -0.000055352 15 6 -0.000059595 0.000076348 0.000036742 16 6 -0.000019140 -0.000017986 0.000038711 17 6 -0.000008829 0.000035350 -0.000011520 18 6 -0.000038269 0.000012390 0.000026318 19 6 0.000054241 0.000012518 0.000031818 20 6 -0.000008471 -0.000013871 0.000016819 21 6 -0.000060631 -0.000147643 0.000200176 22 6 0.000064189 0.000008329 0.000016667 23 6 -0.000045495 -0.000017584 -0.000067226 24 6 0.000063254 -0.000039021 0.000042873 25 6 0.000046518 0.000244059 -0.000211925 26 6 0.000047087 0.000006486 -0.000008029 27 6 0.000014161 0.000078998 -0.000121165 28 6 -0.000061873 -0.000035711 0.000058043 29 6 -0.000030941 -0.000024386 0.000031280 30 6 0.000000985 0.000019656 -0.000055780 31 6 0.000019619 0.000013830 -0.000007262 32 1 0.000004848 -0.000003452 0.000004231 33 1 0.000022422 -0.000020094 0.000023956 34 1 -0.000014411 -0.000005127 -0.000006170 35 1 0.000003038 0.000006283 0.000007388 36 1 0.000025175 -0.000017516 -0.000001860 37 1 -0.000000341 0.000005504 -0.000015795 38 1 -0.000068508 -0.000055414 -0.000050760 39 1 -0.000032812 0.000000652 0.000012004 40 1 -0.000008176 -0.000003173 -0.000001105 41 1 -0.000007923 0.000003431 -0.000007301 42 1 -0.000014356 -0.000015787 0.000019232 43 1 0.000032937 -0.000000468 -0.000011348 44 1 0.000005581 0.000017839 -0.000025513 45 1 -0.000010560 -0.000013004 0.000018992 46 1 0.000018788 0.000000940 0.000007332 47 1 0.000011044 -0.000003845 0.000009881 48 1 -0.000003828 0.000014737 -0.000020396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244059 RMS 0.000056834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268608 RMS 0.000047108 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= -4.18D-06 DEPred=-7.91D-06 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.2426D-01 9.8560D-02 Trust test= 5.29D-01 RLast= 3.29D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00430 0.00677 0.00693 0.00859 Eigenvalues --- 0.00932 0.01087 0.01247 0.01481 0.01610 Eigenvalues --- 0.01651 0.01689 0.01726 0.01781 0.01799 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02183 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02371 0.02444 0.02491 Eigenvalues --- 0.02560 0.02576 0.02716 0.03814 0.04865 Eigenvalues --- 0.04890 0.05337 0.05479 0.05610 0.05668 Eigenvalues --- 0.05883 0.06737 0.07460 0.09171 0.12660 Eigenvalues --- 0.14152 0.15719 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16043 0.16164 0.16890 Eigenvalues --- 0.17426 0.18886 0.19978 0.21736 0.22233 Eigenvalues --- 0.22416 0.22543 0.23116 0.23475 0.23760 Eigenvalues --- 0.24098 0.24324 0.24548 0.24843 0.24971 Eigenvalues --- 0.24999 0.25000 0.25000 0.25231 0.25836 Eigenvalues --- 0.26688 0.27461 0.28454 0.29052 0.29515 Eigenvalues --- 0.29873 0.31367 0.32636 0.33037 0.34396 Eigenvalues --- 0.34513 0.34528 0.34613 0.34826 0.35157 Eigenvalues --- 0.35215 0.35358 0.35484 0.35491 0.35555 Eigenvalues --- 0.35617 0.35697 0.35723 0.35933 0.36020 Eigenvalues --- 0.36210 0.38777 0.40009 0.41926 0.42517 Eigenvalues --- 0.43047 0.43149 0.44296 0.45439 0.46183 Eigenvalues --- 0.46634 0.46817 0.47157 0.47494 0.47634 Eigenvalues --- 0.47803 0.48181 0.48315 0.49498 0.51927 Eigenvalues --- 0.52900 0.53225 0.54853 0.56184 0.60412 Eigenvalues --- 0.61804 0.65099 1.27827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.11535523D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69052 0.34112 0.10934 -0.11479 -0.04150 RFO-DIIS coefs: 0.01531 Iteration 1 RMS(Cart)= 0.00730369 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29883 -0.00002 -0.00003 -0.00012 -0.00014 3.29869 R2 3.24251 0.00004 -0.00006 0.00015 0.00010 3.24261 R3 2.55632 0.00001 -0.00001 -0.00001 -0.00002 2.55630 R4 2.53352 -0.00004 0.00003 -0.00004 -0.00001 2.53352 R5 2.65718 0.00009 -0.00014 0.00029 0.00015 2.65733 R6 1.83754 -0.00004 -0.00003 0.00005 0.00002 1.83756 R7 2.55727 0.00017 -0.00024 0.00045 0.00021 2.55748 R8 2.73891 -0.00012 -0.00002 -0.00000 -0.00002 2.73889 R9 2.53391 -0.00009 0.00010 -0.00022 -0.00012 2.53379 R10 2.45086 -0.00002 -0.00000 -0.00001 -0.00001 2.45085 R11 2.60620 0.00003 -0.00010 0.00005 -0.00005 2.60615 R12 2.49818 -0.00007 0.00005 -0.00009 -0.00004 2.49814 R13 2.50023 0.00007 -0.00016 0.00024 0.00008 2.50031 R14 2.56107 0.00004 -0.00004 -0.00001 -0.00005 2.56102 R15 2.19187 -0.00004 -0.00000 -0.00004 -0.00004 2.19183 R16 2.94490 0.00007 -0.00044 0.00054 0.00010 2.94499 R17 2.92718 -0.00006 -0.00013 0.00006 -0.00007 2.92711 R18 2.90248 0.00006 0.00010 -0.00013 -0.00003 2.90245 R19 2.89506 0.00010 -0.00003 0.00015 0.00012 2.89518 R20 2.84843 0.00004 -0.00014 0.00023 0.00009 2.84851 R21 2.06645 0.00000 0.00002 0.00005 0.00007 2.06652 R22 2.06296 0.00002 0.00003 -0.00001 0.00002 2.06298 R23 2.05803 -0.00000 0.00001 0.00000 0.00001 2.05804 R24 2.63368 0.00000 0.00007 -0.00007 -0.00000 2.63367 R25 2.63586 0.00003 -0.00004 -0.00001 -0.00005 2.63581 R26 2.06076 -0.00000 0.00005 -0.00009 -0.00004 2.06072 R27 2.06470 -0.00002 -0.00002 0.00003 0.00001 2.06471 R28 2.06455 -0.00001 0.00001 -0.00001 0.00000 2.06455 R29 2.61512 -0.00003 0.00003 -0.00004 -0.00001 2.61510 R30 2.62785 0.00001 0.00000 0.00005 0.00005 2.62790 R31 2.04658 -0.00003 0.00001 -0.00003 -0.00003 2.04655 R32 2.58423 -0.00004 0.00005 -0.00007 -0.00002 2.58421 R33 2.78865 0.00004 -0.00006 0.00009 0.00003 2.78868 R34 2.61909 0.00004 -0.00006 0.00008 0.00002 2.61911 R35 2.04546 0.00000 -0.00001 0.00001 -0.00001 2.04546 R36 2.61735 -0.00002 -0.00004 -0.00002 -0.00006 2.61729 R37 2.04674 0.00001 -0.00002 0.00001 -0.00001 2.04674 R38 2.04151 0.00002 -0.00003 0.00008 0.00005 2.04156 R39 2.04061 0.00001 -0.00002 0.00003 0.00000 2.04061 R40 2.64634 -0.00001 -0.00001 -0.00004 -0.00005 2.64629 R41 2.64569 0.00010 -0.00013 0.00015 0.00002 2.64570 R42 2.04154 0.00003 -0.00006 0.00012 0.00006 2.04159 R43 2.61838 -0.00006 0.00005 -0.00010 -0.00005 2.61833 R44 2.04903 0.00002 -0.00001 0.00008 0.00007 2.04909 R45 2.61919 -0.00005 0.00005 -0.00005 0.00000 2.61920 R46 2.04755 -0.00002 0.00004 -0.00003 0.00001 2.04756 R47 2.64507 0.00006 -0.00007 0.00008 0.00001 2.64507 R48 2.04840 0.00002 -0.00001 0.00004 0.00002 2.04842 R49 2.64410 0.00001 -0.00002 -0.00001 -0.00004 2.64406 R50 2.04854 0.00002 -0.00002 0.00005 0.00003 2.04856 R51 2.71250 -0.00001 0.00004 0.00001 0.00005 2.71255 A1 1.56139 0.00005 -0.00011 0.00023 0.00012 1.56151 A2 1.87570 0.00000 -0.00037 0.00051 0.00014 1.87584 A3 2.09704 -0.00010 -0.00023 0.00030 0.00007 2.09711 A4 1.91073 0.00005 0.00011 -0.00016 -0.00004 1.91069 A5 2.26806 0.00005 0.00004 -0.00003 0.00001 2.26807 A6 1.95274 0.00005 -0.00013 0.00024 0.00011 1.95285 A7 1.79149 0.00011 -0.00054 0.00095 0.00041 1.79190 A8 1.79021 0.00027 -0.00068 0.00133 0.00065 1.79087 A9 1.87504 0.00008 -0.00040 0.00079 0.00039 1.87543 A10 1.90179 -0.00003 -0.00037 0.00035 -0.00001 1.90178 A11 1.92931 -0.00001 0.00008 0.00014 0.00022 1.92953 A12 1.92512 -0.00008 -0.00021 0.00004 -0.00017 1.92495 A13 1.91038 0.00002 0.00045 -0.00056 -0.00011 1.91027 A14 1.92171 0.00002 0.00043 -0.00072 -0.00029 1.92142 A15 1.94436 0.00008 0.00009 0.00010 0.00018 1.94454 A16 1.96007 -0.00006 -0.00052 0.00060 0.00008 1.96015 A17 1.85635 -0.00001 0.00008 -0.00010 -0.00002 1.85634 A18 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2.14100 0.00010 -0.00007 0.00034 0.00027 2.14126 A56 2.21375 0.00009 -0.00027 0.00036 0.00009 2.21385 A57 1.92131 -0.00004 0.00005 -0.00018 -0.00013 1.92117 A58 2.11066 0.00005 -0.00010 0.00027 0.00017 2.11083 A59 2.25113 -0.00001 0.00005 -0.00009 -0.00004 2.25109 A60 2.06846 -0.00001 0.00000 -0.00004 -0.00004 2.06842 A61 2.08426 0.00001 0.00001 0.00002 0.00003 2.08429 A62 2.13047 -0.00000 -0.00001 0.00002 0.00001 2.13048 A63 2.12178 -0.00008 0.00018 -0.00026 -0.00008 2.12170 A64 2.08404 0.00005 -0.00014 0.00019 0.00005 2.08409 A65 2.07736 0.00002 -0.00004 0.00006 0.00003 2.07739 A66 2.00378 -0.00024 0.00076 -0.00142 -0.00066 2.00312 A67 2.12335 0.00011 -0.00035 0.00066 0.00031 2.12366 A68 2.15603 0.00013 -0.00041 0.00076 0.00035 2.15638 A69 2.10739 -0.00001 0.00002 -0.00003 -0.00001 2.10737 A70 2.10173 -0.00001 0.00000 -0.00007 -0.00006 2.10167 A71 2.07400 0.00002 -0.00003 0.00010 0.00007 2.07407 A72 2.10727 -0.00002 0.00001 -0.00007 -0.00006 2.10721 A73 2.07710 0.00001 -0.00005 0.00003 -0.00002 2.07708 A74 2.09881 0.00001 0.00004 0.00004 0.00008 2.09889 A75 2.08877 0.00000 0.00002 0.00003 0.00005 2.08882 A76 2.09949 -0.00001 0.00003 -0.00001 0.00002 2.09951 A77 2.09491 0.00000 -0.00005 -0.00002 -0.00007 2.09483 A78 2.08889 -0.00001 0.00005 0.00002 0.00007 2.08896 A79 2.09996 -0.00000 -0.00000 -0.00001 -0.00001 2.09995 A80 2.09434 0.00001 -0.00005 -0.00002 -0.00006 2.09428 A81 2.09666 0.00002 -0.00007 -0.00001 -0.00008 2.09659 A82 2.09258 -0.00001 0.00003 -0.00001 0.00003 2.09261 A83 2.09394 -0.00001 0.00004 0.00001 0.00005 2.09399 A84 3.14122 0.00000 -0.00014 0.00058 0.00043 3.14165 A85 3.14098 0.00000 -0.00003 0.00011 0.00008 3.14106 D1 0.00680 0.00000 0.00006 -0.00004 0.00002 0.00682 D2 3.14062 -0.00001 0.00047 -0.00081 -0.00035 3.14027 D3 -0.00548 0.00000 -0.00043 0.00072 0.00029 -0.00519 D4 3.12305 0.00000 -0.00020 0.00018 -0.00002 3.12303 D5 -2.83611 -0.00001 0.00068 -0.00236 -0.00168 -2.83780 D6 -0.75044 -0.00008 -0.00001 -0.00166 -0.00167 -0.75211 D7 1.36362 -0.00008 0.00034 -0.00224 -0.00190 1.36172 D8 3.03420 0.00004 0.00021 0.00047 0.00067 3.03487 D9 0.01009 0.00004 0.00081 -0.00044 0.00038 0.01046 D10 -1.03193 0.00003 0.00097 0.00001 0.00099 -1.03094 D11 1.05352 -0.00001 0.00061 0.00027 0.00088 1.05440 D12 3.11729 0.00001 0.00072 0.00024 0.00096 3.11825 D13 1.96501 0.00003 0.00022 0.00112 0.00135 1.96636 D14 -2.23273 -0.00001 -0.00013 0.00138 0.00124 -2.23149 D15 -0.16895 0.00001 -0.00003 0.00135 0.00132 -0.16764 D16 -0.01640 -0.00003 -0.00083 0.00056 -0.00027 -0.01667 D17 3.13136 -0.00001 -0.00043 0.00033 -0.00011 3.13126 D18 -3.02540 -0.00002 -0.00012 -0.00048 -0.00061 -3.02600 D19 0.12237 -0.00000 0.00028 -0.00072 -0.00044 0.12193 D20 -0.00605 -0.00001 0.00033 -0.00065 -0.00032 -0.00637 D21 -3.13950 0.00001 -0.00010 0.00016 0.00006 -3.13944 D22 0.00168 0.00001 -0.00068 0.00125 0.00056 0.00225 D23 -3.12711 0.00001 -0.00012 0.00035 0.00023 -3.12689 D24 -0.00081 -0.00003 -0.00056 0.00020 -0.00037 -0.00118 D25 3.13489 -0.00001 -0.00025 0.00019 -0.00006 3.13483 D26 0.01470 0.00001 0.00044 -0.00040 0.00005 0.01475 D27 -3.13339 -0.00000 0.00002 -0.00015 -0.00013 -3.13351 D28 -0.00860 0.00001 0.00009 0.00012 0.00021 -0.00839 D29 3.13901 -0.00001 -0.00023 0.00012 -0.00011 3.13891 D30 -0.92047 0.00000 0.00470 0.00020 0.00491 -0.91556 D31 1.24952 0.00003 0.00424 0.00104 0.00528 1.25480 D32 -2.98731 -0.00002 0.00417 0.00071 0.00488 -2.98243 D33 -2.99118 0.00003 0.00550 -0.00072 0.00479 -2.98639 D34 -0.82119 0.00006 0.00504 0.00012 0.00516 -0.81603 D35 1.22517 0.00001 0.00497 -0.00021 0.00476 1.22993 D36 1.17505 0.00005 0.00482 0.00051 0.00533 1.18038 D37 -2.93815 0.00008 0.00435 0.00135 0.00570 -2.93244 D38 -0.89179 0.00003 0.00428 0.00102 0.00530 -0.88648 D39 1.23473 -0.00009 -0.00263 -0.00033 -0.00296 1.23177 D40 -0.84912 -0.00004 -0.00232 -0.00061 -0.00293 -0.85205 D41 -2.95601 -0.00005 -0.00229 -0.00065 -0.00294 -2.95895 D42 -2.99417 -0.00005 -0.00346 0.00086 -0.00260 -2.99677 D43 1.20517 -0.00000 -0.00315 0.00058 -0.00257 1.20260 D44 -0.90172 -0.00001 -0.00312 0.00054 -0.00258 -0.90430 D45 -0.88396 -0.00007 -0.00276 -0.00028 -0.00304 -0.88700 D46 -2.96781 -0.00002 -0.00245 -0.00056 -0.00301 -2.97082 D47 1.20848 -0.00003 -0.00242 -0.00060 -0.00302 1.20547 D48 -3.06884 0.00006 0.00014 0.00050 0.00064 -3.06820 D49 0.06743 0.00005 0.00026 0.00027 0.00053 0.06796 D50 1.15238 -0.00005 0.00031 -0.00021 0.00010 1.15248 D51 -1.99454 -0.00006 0.00043 -0.00044 -0.00001 -1.99455 D52 -0.96664 0.00003 0.00001 0.00056 0.00057 -0.96607 D53 2.16962 0.00002 0.00013 0.00033 0.00046 2.17008 D54 1.11771 -0.00001 -0.00114 0.00115 0.00001 1.11771 D55 -0.98436 -0.00002 -0.00114 0.00115 0.00002 -0.98434 D56 -3.07262 -0.00002 -0.00118 0.00110 -0.00008 -3.07270 D57 -1.07164 0.00000 -0.00045 0.00013 -0.00033 -1.07197 D58 3.10948 -0.00000 -0.00045 0.00013 -0.00032 3.10917 D59 1.02122 -0.00001 -0.00049 0.00008 -0.00041 1.02081 D60 -3.12443 0.00001 -0.00077 0.00083 0.00006 -3.12437 D61 1.05669 0.00001 -0.00077 0.00084 0.00007 1.05676 D62 -1.03157 0.00000 -0.00081 0.00078 -0.00003 -1.03159 D63 1.92897 -0.00004 -0.00064 0.00046 -0.00018 1.92879 D64 -1.22132 -0.00005 -0.00019 -0.00040 -0.00059 -1.22191 D65 -2.17381 0.00003 -0.00099 0.00120 0.00021 -2.17359 D66 0.95909 0.00001 -0.00054 0.00034 -0.00020 0.95889 D67 -0.10625 0.00002 -0.00053 0.00055 0.00002 -0.10623 D68 3.02665 0.00000 -0.00008 -0.00031 -0.00039 3.02626 D69 -0.00341 0.00001 0.00014 -0.00020 -0.00006 -0.00347 D70 3.13180 -0.00000 0.00002 -0.00008 -0.00005 3.13175 D71 -3.13989 0.00002 0.00002 0.00003 0.00005 -3.13984 D72 -0.00467 0.00001 -0.00009 0.00015 0.00005 -0.00462 D73 -3.13359 -0.00000 0.00003 -0.00010 -0.00007 -3.13366 D74 0.01550 0.00000 0.00011 -0.00006 0.00006 0.01556 D75 0.00301 -0.00001 0.00015 -0.00033 -0.00018 0.00284 D76 -3.13108 -0.00001 0.00023 -0.00028 -0.00005 -3.13113 D77 3.13820 -0.00001 -0.00013 0.00021 0.00008 3.13828 D78 -0.00174 -0.00001 -0.00011 0.00016 0.00005 -0.00169 D79 0.00285 0.00000 -0.00002 0.00009 0.00007 0.00293 D80 -3.13709 0.00000 -0.00000 0.00004 0.00004 -3.13705 D81 0.00028 0.00001 -0.00009 0.00026 0.00017 0.00046 D82 -3.14096 0.00000 0.00001 0.00000 0.00001 -3.14095 D83 3.13425 0.00000 -0.00017 0.00021 0.00004 3.13428 D84 -0.00700 -0.00000 -0.00007 -0.00005 -0.00012 -0.00712 D85 0.00343 -0.00001 0.00072 -0.00126 -0.00054 0.00289 D86 -3.12375 -0.00001 0.00046 -0.00066 -0.00020 -3.12394 D87 3.13108 -0.00000 0.00010 -0.00027 -0.00017 3.13091 D88 0.00390 -0.00000 -0.00016 0.00033 0.00017 0.00407 D89 -2.93667 0.00001 -0.00036 0.00145 0.00109 -2.93558 D90 0.20616 0.00002 -0.00055 0.00199 0.00144 0.20760 D91 0.21936 0.00001 0.00028 0.00043 0.00071 0.22007 D92 -2.92099 0.00002 0.00009 0.00097 0.00106 -2.91993 D93 -3.14156 0.00001 -0.00012 0.00030 0.00018 -3.14139 D94 0.00079 -0.00001 0.00008 -0.00017 -0.00008 0.00071 D95 -0.00164 0.00000 -0.00014 0.00035 0.00021 -0.00142 D96 3.14072 -0.00001 0.00007 -0.00011 -0.00005 3.14067 D97 3.14007 -0.00001 0.00017 -0.00047 -0.00030 3.13977 D98 -0.00229 0.00000 -0.00003 -0.00000 -0.00003 -0.00232 D99 -0.00186 -0.00001 0.00008 -0.00022 -0.00014 -0.00201 D100 3.13896 0.00001 -0.00013 0.00025 0.00012 3.13908 D101 -3.13110 0.00001 -0.00015 0.00045 0.00030 -3.13080 D102 0.02361 0.00001 -0.00008 0.00038 0.00030 0.02391 D103 0.00925 -0.00000 0.00004 -0.00009 -0.00005 0.00921 D104 -3.11923 -0.00000 0.00011 -0.00016 -0.00004 -3.11927 D105 3.13308 -0.00001 0.00014 -0.00044 -0.00029 3.13279 D106 -0.00629 -0.00001 0.00008 -0.00035 -0.00027 -0.00657 D107 -0.00729 0.00000 -0.00005 0.00009 0.00005 -0.00725 D108 3.13652 0.00000 -0.00011 0.00018 0.00006 3.13658 D109 -0.00501 0.00000 -0.00003 0.00006 0.00004 -0.00497 D110 -3.14000 -0.00000 0.00006 -0.00009 -0.00003 -3.14004 D111 3.12368 0.00000 -0.00010 0.00013 0.00003 3.12371 D112 -0.01132 0.00000 -0.00001 -0.00002 -0.00003 -0.01135 D113 0.00113 -0.00000 0.00004 -0.00007 -0.00004 0.00110 D114 -3.13877 0.00000 -0.00007 0.00014 0.00007 -3.13869 D115 3.14048 -0.00000 0.00010 -0.00016 -0.00005 3.14043 D116 0.00058 0.00000 -0.00000 0.00005 0.00005 0.00063 D117 -0.00129 -0.00000 0.00002 -0.00004 -0.00003 -0.00132 D118 -3.13989 -0.00000 0.00013 -0.00025 -0.00012 -3.14001 D119 3.13372 0.00000 -0.00007 0.00011 0.00004 3.13376 D120 -0.00488 -0.00000 0.00005 -0.00010 -0.00005 -0.00493 D121 0.00322 0.00000 -0.00002 0.00005 0.00003 0.00325 D122 -3.14137 0.00001 -0.00014 0.00025 0.00012 -3.14125 D123 -3.14006 -0.00000 0.00009 -0.00016 -0.00008 -3.14014 D124 -0.00146 0.00000 -0.00003 0.00004 0.00001 -0.00145 Item Value Threshold Converged? Maximum Force 0.000269 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.032068 0.000006 NO RMS Displacement 0.007304 0.000004 NO Predicted change in Energy=-2.038566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759102 -1.706797 2.594356 2 9 0 -3.548144 -0.989731 1.769563 3 9 0 -6.993130 -0.953197 -1.393097 4 8 0 -0.815527 0.234757 -1.269204 5 7 0 -2.113802 2.018069 0.702049 6 7 0 1.554677 -1.054812 0.249911 7 7 0 -1.843851 2.727241 -0.418567 8 7 0 -3.656487 3.568435 0.626541 9 7 0 8.628988 0.995009 -1.669681 10 6 0 -1.513139 -0.223216 -0.137394 11 6 0 -0.879152 -1.583096 0.283879 12 6 0 -1.362009 0.815671 1.001529 13 6 0 -2.998586 -0.431874 -0.467443 14 6 0 -0.816703 -2.560093 -0.894593 15 6 0 0.487971 -1.412036 0.895328 16 6 0 -3.942479 -0.800075 0.489551 17 6 0 -3.471637 -0.250349 -1.766970 18 6 0 2.656767 -0.986227 1.076142 19 6 0 -5.286115 -0.981380 0.212385 20 6 0 -4.811299 -0.421859 -2.098230 21 6 0 -3.200502 2.525707 1.301378 22 6 0 2.413750 -1.304098 2.383799 23 6 0 -5.696560 -0.784461 -1.096691 24 6 0 3.951655 -0.574569 0.500374 25 6 0 -2.795914 3.644385 -0.417632 26 6 0 5.148832 -0.715928 1.212960 27 6 0 3.988433 -0.027501 -0.787839 28 6 0 6.353696 -0.311962 0.660793 29 6 0 5.188120 0.377957 -1.351224 30 6 0 6.376511 0.238306 -0.626018 31 6 0 7.622381 0.656566 -1.203329 32 1 0 -1.532220 -2.001791 1.054630 33 1 0 -0.307110 1.078503 1.100906 34 1 0 -1.726879 0.426634 1.951050 35 1 0 -0.156424 -2.173365 -1.671532 36 1 0 -1.811918 -2.711531 -1.319308 37 1 0 -0.434238 -3.526390 -0.557583 38 1 0 -1.007447 1.183033 -1.366634 39 1 0 -2.758419 0.026427 -2.533508 40 1 0 -5.982808 -1.263912 0.991103 41 1 0 -5.166238 -0.278474 -3.111410 42 1 0 -3.610586 2.113709 2.212003 43 1 0 3.097704 -1.311689 3.219392 44 1 0 -2.864040 4.392203 -1.194366 45 1 0 5.149124 -1.155841 2.204048 46 1 0 3.062542 0.077401 -1.340773 47 1 0 7.276264 -0.426111 1.218328 48 1 0 5.208448 0.803168 -2.348196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443742 0.000000 3 F 8.750131 4.676716 0.000000 4 O 4.601759 4.266224 6.292007 0.000000 5 N 5.070408 3.499112 6.084891 2.958303 0.000000 6 N 2.560166 5.324694 8.704872 3.096540 4.806742 7 N 5.959343 4.637715 6.403936 2.827280 1.353358 8 N 7.155264 4.700543 5.971371 4.772663 2.188427 9 N 9.349699 12.808206 15.745557 9.483524 11.048949 10 C 3.850527 2.892278 5.669211 1.406199 2.467554 11 C 2.835046 3.111729 6.371008 2.391799 3.829832 12 C 3.660473 2.937437 6.369666 2.406726 1.449359 13 C 5.012013 2.370109 4.133399 2.419290 2.855306 14 C 3.922250 4.126080 6.401474 2.819844 5.019094 15 C 1.745592 4.151248 7.836727 3.015996 4.309548 16 C 5.230412 1.352737 3.588075 3.733889 3.366178 17 C 6.248325 3.613807 3.610358 2.745545 3.617387 18 C 2.534823 6.243538 9.960860 4.364433 5.650139 19 C 6.537941 2.333541 2.343558 4.864180 4.393180 20 C 7.395999 4.108267 2.353703 4.133355 4.590349 21 C 5.938379 3.563475 5.809216 4.188609 1.340823 22 C 1.715914 6.001691 10.142853 5.112801 5.862065 23 C 7.493338 3.587930 1.340679 4.989294 4.891400 24 C 3.982348 7.617755 11.113816 5.149023 6.599410 25 C 7.095447 5.179256 6.301262 4.033940 2.088987 26 C 4.707420 8.719070 12.420752 6.529818 7.776994 27 C 4.968687 8.016619 11.037118 4.835134 6.606163 28 C 6.081423 9.986750 13.519149 7.444565 8.782327 29 C 6.287289 9.377217 12.253839 6.005915 7.760410 30 C 6.760881 10.283270 13.444529 7.220741 8.775917 31 C 8.192221 11.676001 14.705118 8.448701 10.013861 32 H 2.776317 2.366294 6.075562 3.303936 4.076987 33 H 3.335431 3.902434 7.419616 2.566674 2.075092 34 H 3.338484 2.314310 6.389103 3.352225 2.059703 35 H 4.387901 4.974524 6.950315 2.528900 5.199359 36 H 4.789196 3.939569 5.471941 3.110614 5.152294 37 H 3.830104 4.641839 7.094961 3.846818 5.928629 38 H 5.211647 4.583860 6.355515 0.972397 2.490132 39 H 6.455387 4.491399 4.493660 2.327380 3.853700 40 H 6.944057 2.570752 2.608008 5.835734 5.081748 41 H 8.348984 5.191147 2.597187 4.752454 5.397587 42 H 5.816927 3.135441 5.817582 4.843720 2.128256 43 H 2.452720 6.809769 11.100833 6.152427 6.677132 44 H 8.042349 6.182077 6.757379 4.635339 3.129818 45 H 4.441642 8.709698 12.665498 7.040902 8.067205 46 H 4.896370 7.383368 10.108481 3.881920 5.893543 47 H 6.782847 10.853080 14.515956 8.491269 9.716682 48 H 7.108124 9.841155 12.364284 6.146185 8.024670 6 7 8 9 10 6 N 0.000000 7 N 5.128429 0.000000 8 N 6.976568 2.255107 0.000000 9 N 7.611338 10.688605 12.760410 0.000000 10 C 3.202039 2.982219 4.422008 10.329313 0.000000 11 C 2.490736 4.472481 5.862532 10.043294 1.558424 12 C 3.545518 2.429597 3.603186 10.343478 1.548959 13 C 4.651328 3.363898 4.199060 11.776326 1.535911 14 C 3.033019 5.407175 6.923661 10.122282 2.553305 15 C 1.296932 4.929232 6.484896 8.868443 2.546419 16 C 5.508270 4.203674 4.380004 12.881241 2.574397 17 C 5.475290 3.651564 4.510673 12.164929 2.547934 18 C 1.379118 6.023252 7.797709 6.865294 4.409419 19 C 6.841289 5.099132 4.850570 14.180210 3.864260 20 C 6.814693 4.641535 4.967938 13.521556 3.842160 21 C 6.044619 2.199846 1.323106 12.292561 3.531832 22 C 2.313791 6.498625 7.979807 7.768254 4.790113 23 C 7.380167 5.256926 5.106773 14.447012 4.328540 24 C 2.457411 6.733075 8.663962 5.389820 5.513091 25 C 6.438611 1.321959 1.355231 11.794711 4.084407 26 C 3.736343 7.963349 9.809858 4.832019 6.815284 27 C 2.838214 6.460690 8.565981 4.833003 5.543346 28 C 4.873523 8.809174 10.736034 3.509449 7.907722 29 C 4.221181 7.472457 9.608214 3.510233 6.836788 30 C 5.068479 8.591402 10.645173 2.595282 7.918228 31 C 6.469756 9.721785 11.791534 1.159865 9.239478 32 H 3.327653 4.962980 5.976888 10.938593 2.141171 33 H 2.956599 2.718218 4.200370 9.356119 2.163877 34 H 3.982106 3.304778 3.917732 10.985295 2.197632 35 H 2.805525 5.332286 7.106324 9.339275 2.827956 36 H 4.067079 5.512949 6.828377 11.084842 2.770903 37 H 3.273611 6.412039 7.881725 10.189302 3.500221 38 H 3.766384 1.995741 4.084152 9.643032 1.935017 39 H 5.245884 3.550185 4.830969 11.461125 2.711901 40 H 7.576726 5.920087 5.375523 15.022885 4.725939 41 H 7.554593 5.227235 5.572282 13.928697 4.710940 42 H 6.369402 3.227642 2.152214 12.888993 3.921756 43 H 3.356298 7.346201 8.726831 7.734274 5.806260 44 H 7.161073 2.101130 2.149946 11.994021 4.923841 45 H 4.092543 8.417728 10.116625 5.633949 7.123054 46 H 2.466949 5.651974 7.823234 5.651151 4.740817 47 H 5.836922 9.787726 11.654685 3.491424 8.895660 48 H 4.853070 7.560454 9.751043 3.492460 7.149884 11 12 13 14 15 11 C 0.000000 12 C 2.549953 0.000000 13 C 2.526222 2.528366 0.000000 14 C 1.532064 3.910042 3.077725 0.000000 15 C 1.507368 2.897652 3.869619 2.494800 0.000000 16 C 3.168500 3.087326 1.393680 3.844996 4.490884 17 C 3.564151 3.640263 1.394811 3.625553 4.910789 18 C 3.672419 4.404880 5.888377 4.292534 2.217585 19 C 4.448426 4.387567 2.448859 4.867584 5.830261 20 C 4.741802 4.799749 2.438338 4.688025 6.166369 21 C 4.827652 2.528673 3.452069 6.030767 5.410686 22 C 3.915445 4.545377 6.179300 4.770871 2.436354 23 C 5.074565 5.074572 2.792729 5.196799 6.527666 24 C 4.939706 5.515338 7.018753 5.350278 3.585309 25 C 5.611831 3.474438 4.081598 6.529955 6.170507 26 C 6.160501 6.691903 8.323754 6.590170 4.723249 27 C 5.221288 5.704385 7.006041 5.432748 4.123496 28 C 7.353362 7.805111 9.420853 7.673848 5.972595 29 C 6.582635 6.973610 8.273999 6.700638 5.508400 30 C 7.535918 7.928868 9.400358 7.723049 6.301826 31 C 8.916498 9.252350 10.701924 9.036611 7.719020 32 H 1.093553 2.823098 2.632789 2.150148 2.110536 33 H 2.842336 1.091681 3.461936 4.181038 2.622442 34 H 2.745381 1.089068 2.864155 4.224529 3.066075 35 H 2.166653 4.187246 3.544081 1.090487 2.753840 36 H 2.171089 4.246158 2.707525 1.092597 3.447143 37 H 2.163885 4.705857 4.019956 1.092514 2.726154 38 H 3.223682 2.422574 2.716819 3.777592 3.753283 39 H 3.749650 3.881927 2.129870 3.625795 4.936106 40 H 5.162301 5.067204 3.424212 5.650184 6.473183 41 H 5.622200 5.708378 3.422398 5.388740 7.022037 42 H 4.984452 2.864655 3.746194 6.269063 5.564412 43 H 4.950382 5.416052 7.178550 5.814290 3.496004 44 H 6.467548 4.457536 4.880393 7.253680 7.020825 45 H 6.341113 6.908529 8.605009 6.867649 4.848168 46 H 4.575336 5.060442 6.144863 4.712111 3.721154 47 H 8.289912 8.729765 10.412224 8.632174 6.867117 48 H 7.048472 7.375075 8.509875 7.051732 6.140886 16 17 18 19 20 16 C 0.000000 17 C 2.369764 0.000000 18 C 6.627879 6.795744 0.000000 19 C 1.383854 2.782909 7.989711 0.000000 20 C 2.755814 1.390627 8.134320 2.424347 0.000000 21 C 3.502916 4.146656 6.833155 4.223191 4.779136 22 C 6.651606 7.278534 1.367503 8.006691 8.547998 23 C 2.364997 2.384289 8.633655 1.385974 1.385009 24 C 7.897362 7.768606 1.475705 9.251207 9.141413 25 C 4.678763 4.176873 7.307918 5.291098 4.839476 26 C 9.120435 9.132866 2.510412 10.486169 10.500222 27 C 8.070189 7.527350 2.483327 9.376970 8.905500 28 C 10.309160 10.121017 3.780797 11.667664 11.501365 29 C 9.388506 8.692468 3.763091 10.677184 10.059130 30 C 10.430929 9.926055 4.270049 11.756164 11.303553 31 C 11.778524 11.145287 5.705443 13.088788 12.512403 32 H 2.751869 3.845818 4.310388 3.980244 4.815503 33 H 4.137477 4.472671 3.612242 5.461050 5.724794 34 H 2.923983 4.162470 4.688069 4.204000 5.160451 35 H 4.570603 3.833763 4.107682 5.593183 4.991764 36 H 3.385989 3.002081 5.355745 4.172475 3.852999 37 H 4.564761 4.628268 4.321551 5.532689 5.583043 38 H 3.999069 2.878729 4.909105 5.048265 4.192875 39 H 3.350223 1.082989 6.586295 3.865857 2.145867 40 H 2.151661 3.865263 8.644455 1.082409 3.409614 41 H 3.838825 2.163327 8.901456 3.399421 1.083086 42 H 3.401049 4.630368 7.083749 4.047894 5.142852 43 H 7.568219 8.315436 2.212209 8.912890 9.571897 44 H 5.564024 4.717026 8.035050 6.059768 5.271051 45 H 9.258688 9.534486 2.740946 10.625035 10.874666 46 H 7.293172 6.556261 2.671598 8.557651 7.925930 47 H 11.248607 11.156177 4.655502 12.614817 12.534303 48 H 9.714045 8.763081 4.630238 10.948837 10.097450 21 22 23 24 25 21 C 0.000000 22 C 6.881778 0.000000 23 C 4.789390 8.840870 0.000000 24 C 7.836241 2.538632 9.781755 0.000000 25 C 2.090485 7.712075 5.337560 8.010743 0.000000 26 C 8.956975 3.032735 11.088811 1.400355 9.208157 27 C 7.909771 3.764122 9.719438 1.400046 7.723158 28 C 9.987262 4.413191 12.186906 2.421672 10.026517 29 C 9.056385 4.947407 10.949533 2.421687 8.676748 30 C 10.033256 5.209748 12.125454 2.794539 9.786632 31 C 11.265080 6.621293 13.397094 4.229956 10.866704 32 H 4.831385 4.221865 4.842707 5.693597 5.970241 33 H 3.241343 3.837406 6.111157 4.607643 3.883793 34 H 2.645703 4.508605 5.149160 5.945807 4.136110 35 H 6.339233 4.879255 5.740436 4.914228 6.510406 36 H 6.018706 5.792248 4.342074 6.410665 6.494532 37 H 6.909112 4.658470 5.958260 5.391528 7.550968 38 H 3.705475 5.652979 5.092316 5.582794 3.187079 39 H 4.598716 7.259583 3.369668 7.388554 4.191415 40 H 4.711551 8.511370 2.161179 9.970435 6.019319 41 H 5.585718 9.418357 2.143911 9.811658 5.316361 42 H 1.080347 6.928459 4.868073 8.206340 3.149863 43 H 7.620484 1.079845 9.810485 2.943745 8.516181 44 H 3.134605 8.550215 5.901742 8.602015 1.080365 45 H 9.169780 2.745280 11.342913 2.162016 9.645673 46 H 7.225017 4.025159 8.804786 2.146023 6.920771 47 H 10.884979 5.076734 13.182637 3.404486 10.986086 48 H 9.327217 5.885804 11.090809 3.404709 8.710305 26 27 28 29 30 26 C 0.000000 27 C 2.413225 0.000000 28 C 1.385559 2.788175 0.000000 29 C 2.788041 1.386019 2.425442 0.000000 30 C 2.408235 2.408268 1.399713 1.399178 0.000000 31 C 3.720300 3.721042 2.454090 2.454612 1.435417 32 H 6.805510 6.145740 8.074546 7.524248 8.389912 33 H 5.744550 4.821026 6.818609 6.058157 6.954062 34 H 7.008968 6.353939 8.216202 7.663197 8.505391 35 H 6.212098 4.750314 7.161439 5.930935 7.041909 36 H 7.671171 6.413310 8.738191 7.651568 8.731126 37 H 6.496475 5.644046 7.608747 6.890914 7.782282 38 H 6.939751 5.172931 7.780225 6.247675 7.480900 39 H 8.781329 6.969238 9.661713 8.041694 9.334364 40 H 11.147329 10.203872 12.377586 11.531343 12.554860 41 H 11.193401 9.448279 12.121861 10.523397 11.818599 42 H 9.259177 8.445646 10.371936 9.650215 10.550526 43 H 2.930500 4.301213 4.259973 5.302384 5.285852 44 H 9.802772 8.164278 10.513678 8.998669 10.147199 45 H 1.084333 3.401726 2.131844 3.872211 3.385173 46 H 3.391686 1.083520 3.871636 2.146748 3.393988 47 H 2.147089 3.872135 1.083978 3.407268 2.156993 48 H 3.872085 2.147827 3.407216 1.084053 2.156232 31 32 33 34 35 31 C 0.000000 32 H 9.796527 0.000000 33 H 8.268274 3.315304 0.000000 34 H 9.869733 2.595902 1.778601 0.000000 35 H 8.290809 3.058465 4.275951 4.727517 0.000000 36 H 10.018160 2.493500 4.741966 4.533272 1.776048 37 H 9.100726 2.475722 4.896099 4.857012 1.774469 38 H 8.647414 4.034973 2.567129 3.478038 3.476005 39 H 10.484629 4.300229 4.508297 4.619037 3.514607 40 H 13.914199 4.511789 6.141051 4.678929 6.470200 41 H 12.963944 5.790665 6.572375 6.160752 5.546359 42 H 11.830778 4.753574 3.635814 2.542178 6.737365 43 H 6.626250 5.157386 4.668379 5.282713 5.937421 44 H 11.131940 6.907596 4.773549 5.187727 7.117974 45 H 4.583888 6.832068 5.998309 7.060287 6.648632 46 H 4.598527 5.583263 4.280018 5.822080 3.941711 47 H 2.675147 8.949802 7.732091 9.073073 8.163886 48 H 2.675684 8.055037 6.511029 8.168479 6.172477 36 37 38 39 40 36 H 0.000000 37 H 1.772632 0.000000 38 H 3.977065 4.812671 0.000000 39 H 3.141108 4.682799 2.401090 0.000000 40 H 4.982964 6.189013 6.025005 4.948187 0.000000 41 H 4.514739 6.281945 4.740863 2.494901 4.297498 42 H 6.244062 7.040634 4.522072 5.253839 4.304226 43 H 6.831086 5.625393 6.641351 8.317487 9.350040 44 H 7.182312 8.307439 3.711520 4.567763 6.818697 45 H 7.955521 6.664836 7.491560 9.293623 11.198341 46 H 5.615956 5.082142 4.217571 5.942121 9.436902 47 H 9.708646 8.498084 8.825602 10.722683 13.287458 48 H 7.918160 7.334253 6.304373 8.006787 11.860352 41 42 43 44 45 41 H 0.000000 42 H 6.039977 0.000000 43 H 10.461325 7.599299 0.000000 44 H 5.548909 4.165599 9.357245 0.000000 45 H 11.637464 9.350002 2.294240 10.321860 0.000000 46 H 8.424644 7.829394 4.767170 7.332347 4.294237 47 H 13.175140 11.223261 4.716871 11.483162 2.455376 48 H 10.458803 10.014405 6.318694 8.909408 4.956224 46 47 48 46 H 0.000000 47 H 4.955601 0.000000 48 H 2.479224 4.301986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834902 0.0627612 0.0597121 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5109190526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.4687800095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000121 -0.000056 0.000995 Rot= 1.000000 0.000027 -0.000022 -0.000002 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363401 A.U. after 9 cycles NFock= 9 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 -0.000001732 -0.000019485 -0.000010372 2 9 -0.000031240 -0.000005896 0.000015479 3 9 0.000037613 0.000006858 0.000011877 4 8 0.000024523 0.000003873 0.000027988 5 7 -0.000019933 -0.000032251 -0.000060772 6 7 -0.000023965 0.000015173 0.000006222 7 7 0.000010884 -0.000014612 -0.000036391 8 7 0.000037129 -0.000021323 0.000035041 9 7 0.000017303 0.000003193 0.000010431 10 6 -0.000014931 0.000057691 -0.000009641 11 6 0.000007257 -0.000047106 0.000031815 12 6 0.000044718 0.000052723 0.000036877 13 6 -0.000000767 -0.000012444 -0.000045161 14 6 -0.000002145 -0.000027627 -0.000034043 15 6 -0.000016861 -0.000015108 0.000009293 16 6 -0.000060002 -0.000014125 0.000008263 17 6 -0.000026644 0.000005919 -0.000018298 18 6 -0.000001229 -0.000047245 0.000003684 19 6 0.000059781 0.000002910 0.000048287 20 6 0.000014800 0.000002595 0.000004175 21 6 -0.000040042 0.000010529 0.000052236 22 6 0.000010141 0.000033882 0.000010597 23 6 -0.000055417 0.000001409 -0.000042727 24 6 0.000031592 -0.000009785 0.000036261 25 6 0.000005120 0.000003228 0.000012752 26 6 0.000042209 -0.000014417 0.000023222 27 6 0.000019831 0.000060023 -0.000098270 28 6 -0.000015311 -0.000026098 0.000057154 29 6 -0.000038645 -0.000002782 -0.000012583 30 6 0.000012306 0.000010243 -0.000018535 31 6 -0.000057661 -0.000004865 -0.000013486 32 1 0.000032919 0.000021075 -0.000015769 33 1 0.000001161 0.000004590 0.000014756 34 1 -0.000001589 0.000007400 -0.000025433 35 1 0.000000017 -0.000002909 -0.000002776 36 1 0.000007894 0.000003974 0.000000255 37 1 -0.000011836 0.000009227 -0.000000908 38 1 -0.000027954 -0.000000142 0.000004410 39 1 0.000014922 0.000011718 0.000007621 40 1 -0.000011867 -0.000003729 0.000004098 41 1 -0.000007687 0.000002884 -0.000009830 42 1 -0.000003883 -0.000006088 -0.000003473 43 1 0.000019275 0.000003321 -0.000005611 44 1 0.000005651 -0.000007310 0.000000109 45 1 -0.000003263 -0.000004805 -0.000004532 46 1 0.000022255 0.000002587 0.000001728 47 1 0.000002349 -0.000006369 0.000009049 48 1 -0.000007045 0.000009494 -0.000015067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098270 RMS 0.000025368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094332 RMS 0.000019689 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.85D-06 DEPred=-2.04D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 4.2426D-01 5.5370D-02 Trust test= 9.06D-01 RLast= 1.85D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00336 0.00494 0.00679 0.00704 0.00743 Eigenvalues --- 0.00935 0.01084 0.01249 0.01482 0.01611 Eigenvalues --- 0.01657 0.01696 0.01736 0.01785 0.01809 Eigenvalues --- 0.02001 0.02091 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02204 0.02210 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02376 0.02430 0.02498 Eigenvalues --- 0.02563 0.02568 0.02764 0.03826 0.04863 Eigenvalues --- 0.05025 0.05412 0.05570 0.05618 0.05687 Eigenvalues --- 0.05886 0.06739 0.07431 0.09229 0.12677 Eigenvalues --- 0.14596 0.15804 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16034 0.16082 0.16209 0.16911 Eigenvalues --- 0.17436 0.18910 0.20093 0.21876 0.22297 Eigenvalues --- 0.22464 0.22511 0.23221 0.23556 0.23982 Eigenvalues --- 0.24118 0.24297 0.24715 0.24913 0.24983 Eigenvalues --- 0.24999 0.25000 0.25221 0.25242 0.26283 Eigenvalues --- 0.26938 0.27425 0.28616 0.29078 0.29505 Eigenvalues --- 0.29760 0.31623 0.32719 0.33595 0.34494 Eigenvalues --- 0.34523 0.34568 0.34634 0.34845 0.35146 Eigenvalues --- 0.35277 0.35392 0.35484 0.35492 0.35568 Eigenvalues --- 0.35638 0.35706 0.35738 0.35941 0.36042 Eigenvalues --- 0.36223 0.38925 0.40198 0.41955 0.42524 Eigenvalues --- 0.43048 0.43205 0.44913 0.45732 0.46410 Eigenvalues --- 0.46663 0.46840 0.47285 0.47623 0.47719 Eigenvalues --- 0.47910 0.48196 0.48775 0.49588 0.51974 Eigenvalues --- 0.52960 0.53219 0.54877 0.56407 0.60240 Eigenvalues --- 0.62087 0.65351 1.28082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.74769210D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36729 -0.04211 -0.14590 -0.13817 -0.00232 RFO-DIIS coefs: -0.00895 -0.02984 Iteration 1 RMS(Cart)= 0.00181699 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000185 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 3.29869 0.00000 -0.00028 0.00019 -0.00009 3.29861 R2 3.24261 0.00002 0.00000 0.00013 0.00013 3.24273 R3 2.55630 0.00001 -0.00011 0.00011 0.00000 2.55630 R4 2.53352 -0.00004 0.00014 -0.00021 -0.00007 2.53344 R5 2.65733 -0.00003 0.00018 -0.00019 -0.00001 2.65732 R6 1.83756 0.00000 0.00005 -0.00002 0.00003 1.83759 R7 2.55748 0.00000 0.00008 -0.00000 0.00007 2.55755 R8 2.73889 -0.00004 0.00016 -0.00026 -0.00009 2.73880 R9 2.53379 0.00002 -0.00013 0.00014 0.00000 2.53379 R10 2.45085 0.00001 0.00007 -0.00008 -0.00000 2.45084 R11 2.60615 0.00002 -0.00010 0.00007 -0.00003 2.60612 R12 2.49814 -0.00001 0.00001 -0.00002 -0.00001 2.49813 R13 2.50031 -0.00003 0.00010 -0.00016 -0.00006 2.50025 R14 2.56102 0.00002 -0.00009 0.00006 -0.00004 2.56098 R15 2.19183 0.00001 -0.00003 0.00001 -0.00002 2.19180 R16 2.94499 0.00006 -0.00015 0.00034 0.00019 2.94518 R17 2.92711 0.00000 -0.00002 -0.00002 -0.00004 2.92707 R18 2.90245 0.00007 -0.00020 0.00039 0.00019 2.90264 R19 2.89518 0.00003 -0.00005 0.00020 0.00015 2.89533 R20 2.84851 0.00001 0.00006 0.00000 0.00006 2.84858 R21 2.06652 -0.00004 0.00008 -0.00012 -0.00005 2.06647 R22 2.06298 0.00000 -0.00001 0.00003 0.00002 2.06300 R23 2.05804 -0.00003 0.00004 -0.00009 -0.00006 2.05798 R24 2.63367 0.00007 0.00001 0.00016 0.00016 2.63384 R25 2.63581 0.00002 -0.00014 0.00011 -0.00003 2.63578 R26 2.06072 -0.00000 -0.00004 0.00002 -0.00002 2.06070 R27 2.06471 -0.00001 0.00005 -0.00006 -0.00001 2.06470 R28 2.06455 -0.00001 0.00002 -0.00004 -0.00002 2.06453 R29 2.61510 -0.00003 0.00004 -0.00010 -0.00007 2.61504 R30 2.62790 -0.00001 0.00009 -0.00006 0.00002 2.62793 R31 2.04655 0.00001 0.00001 0.00001 0.00002 2.04657 R32 2.58421 -0.00001 0.00004 -0.00005 -0.00001 2.58420 R33 2.78868 0.00003 -0.00004 0.00012 0.00008 2.78876 R34 2.61911 0.00004 -0.00004 0.00011 0.00007 2.61918 R35 2.04546 0.00001 -0.00002 0.00004 0.00002 2.04548 R36 2.61729 0.00000 -0.00008 0.00004 -0.00005 2.61724 R37 2.04674 0.00001 -0.00003 0.00005 0.00002 2.04676 R38 2.04156 -0.00000 0.00002 -0.00000 0.00002 2.04158 R39 2.04061 0.00001 -0.00002 0.00003 0.00002 2.04063 R40 2.64629 0.00002 -0.00005 0.00004 -0.00001 2.64628 R41 2.64570 0.00009 -0.00014 0.00029 0.00015 2.64585 R42 2.04159 -0.00000 0.00002 -0.00001 0.00001 2.04160 R43 2.61833 -0.00004 0.00002 -0.00011 -0.00010 2.61823 R44 2.04909 -0.00000 0.00004 -0.00000 0.00004 2.04913 R45 2.61920 -0.00005 0.00008 -0.00015 -0.00007 2.61912 R46 2.04756 -0.00002 0.00005 -0.00008 -0.00003 2.04752 R47 2.64507 0.00006 -0.00008 0.00017 0.00010 2.64517 R48 2.04842 0.00001 -0.00000 0.00003 0.00003 2.04845 R49 2.64406 0.00002 -0.00006 0.00006 0.00001 2.64407 R50 2.04856 0.00002 -0.00001 0.00007 0.00005 2.04861 R51 2.71255 -0.00004 0.00009 -0.00012 -0.00003 2.71252 A1 1.56151 0.00001 0.00007 -0.00001 0.00006 1.56157 A2 1.87584 -0.00003 -0.00002 -0.00016 -0.00019 1.87565 A3 2.09711 -0.00002 0.00018 -0.00015 0.00002 2.09714 A4 1.91069 0.00003 -0.00008 0.00018 0.00011 1.91080 A5 2.26807 -0.00002 -0.00005 -0.00000 -0.00005 2.26801 A6 1.95285 0.00001 -0.00003 0.00012 0.00009 1.95294 A7 1.79190 -0.00003 0.00017 -0.00017 -0.00000 1.79190 A8 1.79087 0.00002 0.00015 0.00010 0.00025 1.79112 A9 1.87543 0.00000 0.00007 -0.00010 -0.00004 1.87539 A10 1.90178 -0.00002 0.00003 -0.00040 -0.00037 1.90141 A11 1.92953 -0.00001 0.00008 -0.00020 -0.00012 1.92941 A12 1.92495 0.00001 0.00023 -0.00006 0.00017 1.92512 A13 1.91027 0.00000 -0.00018 0.00036 0.00018 1.91045 A14 1.92142 0.00002 -0.00022 0.00038 0.00017 1.92158 A15 1.94454 -0.00001 -0.00011 0.00009 -0.00001 1.94453 A16 1.96015 0.00001 0.00027 -0.00022 0.00005 1.96020 A17 1.85634 0.00000 0.00011 -0.00004 0.00007 1.85641 A18 1.92561 -0.00000 0.00006 -0.00004 0.00002 1.92563 A19 1.89899 0.00000 -0.00022 0.00024 0.00002 1.89900 A20 1.87463 -0.00000 -0.00013 -0.00002 -0.00015 1.87448 A21 1.93251 -0.00005 0.00014 -0.00035 -0.00021 1.93230 A22 1.89685 0.00001 0.00010 0.00004 0.00014 1.89699 A23 1.87834 0.00001 -0.00020 0.00011 -0.00009 1.87825 A24 1.89937 0.00001 -0.00001 0.00003 0.00002 1.89939 A25 1.94850 0.00002 -0.00005 0.00012 0.00007 1.94857 A26 1.90750 -0.00001 0.00003 0.00005 0.00008 1.90758 A27 2.14522 0.00008 -0.00030 0.00045 0.00015 2.14536 A28 2.10660 -0.00006 0.00018 -0.00032 -0.00015 2.10646 A29 2.03135 -0.00001 0.00012 -0.00012 -0.00000 2.03135 A30 1.92470 0.00001 -0.00005 -0.00001 -0.00006 1.92464 A31 1.92865 -0.00000 -0.00004 0.00005 0.00001 1.92866 A32 1.91880 -0.00001 0.00005 -0.00006 -0.00001 1.91879 A33 1.90046 -0.00000 -0.00001 0.00004 0.00003 1.90049 A34 1.89808 0.00000 0.00001 0.00003 0.00004 1.89812 A35 1.89251 0.00000 0.00003 -0.00004 -0.00001 1.89250 A36 1.98574 -0.00002 0.00001 -0.00009 -0.00008 1.98566 A37 2.11359 0.00003 -0.00003 0.00017 0.00014 2.11372 A38 2.18383 -0.00002 0.00002 -0.00008 -0.00006 2.18377 A39 2.08215 0.00005 -0.00007 0.00024 0.00017 2.08232 A40 2.04226 -0.00004 0.00018 -0.00027 -0.00009 2.04216 A41 2.15876 -0.00001 -0.00011 0.00003 -0.00008 2.15868 A42 2.13247 0.00001 -0.00004 0.00009 0.00004 2.13252 A43 2.05936 -0.00002 0.00010 -0.00024 -0.00013 2.05922 A44 2.09133 0.00001 -0.00006 0.00015 0.00009 2.09142 A45 2.00348 -0.00000 0.00004 -0.00004 0.00000 2.00349 A46 2.07297 0.00005 -0.00003 0.00019 0.00015 2.07313 A47 2.20665 -0.00004 -0.00000 -0.00016 -0.00016 2.20649 A48 2.04665 0.00001 -0.00000 0.00007 0.00006 2.04671 A49 2.11186 0.00000 -0.00002 0.00005 0.00003 2.11189 A50 2.12467 -0.00001 0.00003 -0.00011 -0.00009 2.12458 A51 2.06665 -0.00000 -0.00004 0.00002 -0.00002 2.06663 A52 2.12023 0.00001 -0.00003 0.00008 0.00004 2.12028 A53 2.09630 -0.00000 0.00008 -0.00010 -0.00002 2.09628 A54 1.92805 -0.00003 -0.00003 -0.00019 -0.00022 1.92783 A55 2.14126 0.00002 0.00018 0.00003 0.00021 2.14147 A56 2.21385 0.00002 -0.00015 0.00016 0.00001 2.21386 A57 1.92117 -0.00000 -0.00010 0.00001 -0.00009 1.92109 A58 2.11083 0.00002 0.00002 0.00018 0.00021 2.11103 A59 2.25109 -0.00002 0.00007 -0.00019 -0.00012 2.25097 A60 2.06842 -0.00000 -0.00007 0.00003 -0.00004 2.06838 A61 2.08429 0.00000 -0.00000 0.00004 0.00004 2.08433 A62 2.13048 0.00000 0.00007 -0.00008 -0.00000 2.13048 A63 2.12170 -0.00005 0.00007 -0.00026 -0.00018 2.12152 A64 2.08409 0.00003 -0.00003 0.00012 0.00009 2.08419 A65 2.07739 0.00002 -0.00004 0.00014 0.00009 2.07748 A66 2.00312 0.00001 -0.00020 0.00005 -0.00015 2.00298 A67 2.12366 -0.00001 0.00012 -0.00010 0.00001 2.12368 A68 2.15638 0.00001 0.00008 0.00005 0.00014 2.15652 A69 2.10737 -0.00002 0.00003 -0.00008 -0.00006 2.10732 A70 2.10167 0.00000 -0.00004 -0.00000 -0.00004 2.10162 A71 2.07407 0.00001 0.00002 0.00009 0.00010 2.07417 A72 2.10721 -0.00001 -0.00000 -0.00007 -0.00007 2.10713 A73 2.07708 0.00002 -0.00001 0.00004 0.00003 2.07711 A74 2.09889 -0.00001 0.00001 0.00003 0.00004 2.09894 A75 2.08882 -0.00001 0.00006 -0.00006 0.00000 2.08882 A76 2.09951 -0.00000 0.00001 -0.00001 0.00000 2.09951 A77 2.09483 0.00002 -0.00007 0.00007 -0.00001 2.09483 A78 2.08896 -0.00002 0.00008 -0.00008 -0.00001 2.08895 A79 2.09995 0.00000 -0.00002 0.00002 -0.00000 2.09995 A80 2.09428 0.00002 -0.00005 0.00006 0.00001 2.09428 A81 2.09659 0.00004 -0.00012 0.00016 0.00004 2.09663 A82 2.09261 -0.00001 0.00007 -0.00007 -0.00000 2.09260 A83 2.09399 -0.00002 0.00005 -0.00009 -0.00004 2.09395 A84 3.14165 -0.00004 0.00018 -0.00231 -0.00213 3.13952 A85 3.14106 -0.00001 0.00004 -0.00040 -0.00035 3.14070 D1 0.00682 0.00000 -0.00006 0.00027 0.00021 0.00703 D2 3.14027 0.00000 -0.00008 0.00014 0.00007 3.14034 D3 -0.00519 -0.00001 0.00025 -0.00062 -0.00036 -0.00555 D4 3.12303 -0.00000 -0.00011 -0.00009 -0.00020 3.12283 D5 -2.83780 -0.00001 -0.00157 0.00014 -0.00143 -2.83923 D6 -0.75211 -0.00001 -0.00124 -0.00022 -0.00146 -0.75356 D7 1.36172 -0.00001 -0.00144 -0.00012 -0.00156 1.36016 D8 3.03487 0.00001 0.00005 0.00105 0.00109 3.03596 D9 0.01046 0.00001 -0.00035 0.00085 0.00050 0.01096 D10 -1.03094 0.00001 0.00102 0.00050 0.00151 -1.02943 D11 1.05440 0.00000 0.00114 0.00035 0.00150 1.05589 D12 3.11825 0.00001 0.00112 0.00049 0.00162 3.11987 D13 1.96636 0.00002 0.00151 0.00075 0.00226 1.96862 D14 -2.23149 0.00001 0.00164 0.00061 0.00224 -2.22924 D15 -0.16764 0.00002 0.00162 0.00075 0.00236 -0.16527 D16 -0.01667 -0.00001 0.00040 -0.00101 -0.00061 -0.01728 D17 3.13126 -0.00000 0.00017 -0.00032 -0.00015 3.13111 D18 -3.02600 -0.00002 -0.00007 -0.00122 -0.00129 -3.02729 D19 0.12193 -0.00001 -0.00030 -0.00053 -0.00083 0.12110 D20 -0.00637 0.00000 -0.00016 0.00016 0.00000 -0.00637 D21 -3.13944 0.00001 -0.00014 0.00029 0.00016 -3.13928 D22 0.00225 -0.00001 0.00037 -0.00067 -0.00030 0.00195 D23 -3.12689 -0.00000 0.00013 -0.00008 0.00004 -3.12684 D24 -0.00118 -0.00000 0.00020 -0.00045 -0.00024 -0.00142 D25 3.13483 0.00000 0.00007 -0.00009 -0.00002 3.13481 D26 0.01475 0.00001 -0.00025 0.00068 0.00042 0.01517 D27 -3.13351 0.00000 -0.00001 -0.00004 -0.00005 -3.13357 D28 -0.00839 -0.00001 0.00003 -0.00013 -0.00011 -0.00849 D29 3.13891 -0.00001 0.00016 -0.00050 -0.00033 3.13857 D30 -0.91556 -0.00001 -0.00077 -0.00010 -0.00087 -0.91644 D31 1.25480 -0.00001 -0.00057 -0.00025 -0.00082 1.25398 D32 -2.98243 -0.00001 -0.00051 -0.00042 -0.00093 -2.98336 D33 -2.98639 0.00001 -0.00098 0.00047 -0.00051 -2.98689 D34 -0.81603 0.00001 -0.00078 0.00032 -0.00045 -0.81648 D35 1.22993 0.00001 -0.00072 0.00016 -0.00056 1.22937 D36 1.18038 -0.00002 -0.00074 -0.00020 -0.00093 1.17945 D37 -2.93244 -0.00003 -0.00054 -0.00035 -0.00088 -2.93332 D38 -0.88648 -0.00002 -0.00048 -0.00051 -0.00099 -0.88748 D39 1.23177 -0.00000 0.00021 0.00007 0.00029 1.23206 D40 -0.85205 0.00000 0.00002 0.00022 0.00023 -0.85182 D41 -2.95895 -0.00001 0.00002 0.00006 0.00007 -2.95888 D42 -2.99677 -0.00001 0.00045 -0.00033 0.00012 -2.99664 D43 1.20260 -0.00000 0.00025 -0.00018 0.00007 1.20267 D44 -0.90430 -0.00002 0.00025 -0.00034 -0.00009 -0.90439 D45 -0.88700 0.00002 0.00023 0.00033 0.00056 -0.88644 D46 -2.97082 0.00002 0.00003 0.00048 0.00051 -2.97031 D47 1.20547 0.00001 0.00003 0.00032 0.00035 1.20582 D48 -3.06820 0.00001 -0.00021 0.00045 0.00024 -3.06796 D49 0.06796 0.00000 0.00001 -0.00011 -0.00010 0.06786 D50 1.15248 0.00001 -0.00023 0.00048 0.00025 1.15273 D51 -1.99455 0.00001 -0.00001 -0.00009 -0.00009 -1.99464 D52 -0.96607 -0.00001 -0.00026 0.00007 -0.00018 -0.96625 D53 2.17008 -0.00002 -0.00003 -0.00049 -0.00052 2.16956 D54 1.11771 0.00000 0.00024 0.00045 0.00068 1.11840 D55 -0.98434 0.00000 0.00030 0.00038 0.00068 -0.98366 D56 -3.07270 0.00001 0.00025 0.00043 0.00069 -3.07201 D57 -1.07197 0.00000 -0.00008 0.00070 0.00061 -1.07135 D58 3.10917 -0.00000 -0.00002 0.00062 0.00061 3.10977 D59 1.02081 0.00000 -0.00007 0.00068 0.00061 1.02142 D60 -3.12437 0.00000 0.00018 0.00060 0.00078 -3.12359 D61 1.05676 0.00000 0.00024 0.00053 0.00077 1.05754 D62 -1.03159 0.00001 0.00019 0.00058 0.00078 -1.03081 D63 1.92879 0.00001 0.00027 0.00068 0.00094 1.92973 D64 -1.22191 0.00001 0.00024 0.00054 0.00078 -1.22114 D65 -2.17359 0.00001 0.00037 0.00061 0.00098 -2.17261 D66 0.95889 0.00000 0.00035 0.00047 0.00081 0.95971 D67 -0.10623 0.00001 0.00006 0.00086 0.00092 -0.10531 D68 3.02626 0.00000 0.00003 0.00072 0.00075 3.02701 D69 -0.00347 -0.00000 -0.00023 0.00006 -0.00017 -0.00364 D70 3.13175 -0.00000 -0.00001 -0.00023 -0.00024 3.13151 D71 -3.13984 0.00001 -0.00044 0.00060 0.00016 -3.13969 D72 -0.00462 0.00000 -0.00023 0.00031 0.00009 -0.00454 D73 -3.13366 0.00000 -0.00001 0.00012 0.00011 -3.13355 D74 0.01556 -0.00000 0.00007 0.00004 0.00011 0.01567 D75 0.00284 -0.00000 0.00020 -0.00041 -0.00021 0.00263 D76 -3.13113 -0.00001 0.00028 -0.00048 -0.00020 -3.13133 D77 3.13828 -0.00000 0.00030 -0.00033 -0.00003 3.13826 D78 -0.00169 -0.00000 0.00022 -0.00025 -0.00003 -0.00173 D79 0.00293 0.00000 0.00009 -0.00005 0.00004 0.00297 D80 -3.13705 0.00000 0.00000 0.00003 0.00004 -3.13701 D81 0.00046 0.00000 -0.00004 0.00024 0.00019 0.00065 D82 -3.14095 0.00000 -0.00008 0.00011 0.00004 -3.14091 D83 3.13428 0.00000 -0.00012 0.00031 0.00019 3.13448 D84 -0.00712 0.00000 -0.00015 0.00019 0.00003 -0.00708 D85 0.00289 0.00001 -0.00040 0.00086 0.00045 0.00335 D86 -3.12394 0.00000 -0.00000 0.00027 0.00027 -3.12368 D87 3.13091 0.00000 -0.00014 0.00022 0.00008 3.13100 D88 0.00407 -0.00000 0.00026 -0.00036 -0.00010 0.00397 D89 -2.93558 0.00001 0.00107 0.00047 0.00154 -2.93405 D90 0.20760 0.00001 0.00113 0.00069 0.00182 0.20942 D91 0.22007 0.00002 0.00080 0.00112 0.00192 0.22199 D92 -2.91993 0.00002 0.00085 0.00135 0.00221 -2.91773 D93 -3.14139 0.00000 0.00007 0.00001 0.00008 -3.14130 D94 0.00071 -0.00000 0.00009 -0.00015 -0.00006 0.00065 D95 -0.00142 -0.00000 0.00016 -0.00007 0.00009 -0.00133 D96 3.14067 -0.00000 0.00017 -0.00023 -0.00005 3.14062 D97 3.13977 -0.00000 -0.00009 -0.00011 -0.00020 3.13958 D98 -0.00232 -0.00000 -0.00011 0.00005 -0.00005 -0.00238 D99 -0.00201 -0.00000 -0.00006 0.00001 -0.00005 -0.00205 D100 3.13908 0.00000 -0.00007 0.00017 0.00010 3.13918 D101 -3.13080 0.00000 0.00008 0.00023 0.00031 -3.13049 D102 0.02391 0.00000 0.00013 0.00021 0.00035 0.02426 D103 0.00921 0.00000 0.00002 0.00001 0.00002 0.00923 D104 -3.11927 0.00000 0.00008 -0.00001 0.00007 -3.11921 D105 3.13279 -0.00000 -0.00008 -0.00021 -0.00029 3.13250 D106 -0.00657 -0.00000 -0.00009 -0.00019 -0.00028 -0.00685 D107 -0.00725 -0.00000 -0.00003 0.00001 -0.00001 -0.00726 D108 3.13658 0.00000 -0.00004 0.00003 -0.00001 3.13657 D109 -0.00497 -0.00000 -0.00000 0.00001 0.00001 -0.00497 D110 -3.14004 -0.00000 0.00000 -0.00003 -0.00002 -3.14006 D111 3.12371 -0.00000 -0.00006 0.00003 -0.00003 3.12368 D112 -0.01135 -0.00000 -0.00005 -0.00001 -0.00006 -0.01142 D113 0.00110 -0.00000 0.00002 -0.00004 -0.00003 0.00107 D114 -3.13869 0.00000 0.00001 0.00007 0.00009 -3.13861 D115 3.14043 -0.00000 0.00003 -0.00007 -0.00004 3.14039 D116 0.00063 0.00000 0.00003 0.00005 0.00008 0.00071 D117 -0.00132 -0.00000 -0.00001 -0.00004 -0.00005 -0.00137 D118 -3.14001 -0.00000 0.00001 -0.00015 -0.00014 -3.14015 D119 3.13376 -0.00000 -0.00002 -0.00000 -0.00002 3.13374 D120 -0.00493 -0.00000 0.00000 -0.00011 -0.00011 -0.00504 D121 0.00325 0.00000 0.00000 0.00006 0.00006 0.00331 D122 -3.14125 0.00000 -0.00002 0.00016 0.00015 -3.14110 D123 -3.14014 -0.00000 0.00000 -0.00006 -0.00006 -3.14020 D124 -0.00145 0.00000 -0.00002 0.00005 0.00003 -0.00142 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.009263 0.000006 NO RMS Displacement 0.001817 0.000004 NO Predicted change in Energy=-3.768148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760235 -1.707731 2.595032 2 9 0 -3.549949 -0.989426 1.769628 3 9 0 -6.992685 -0.952132 -1.395297 4 8 0 -0.815041 0.234074 -1.268106 5 7 0 -2.114095 2.017806 0.701560 6 7 0 1.554530 -1.055044 0.250461 7 7 0 -1.845321 2.725373 -0.420397 8 7 0 -3.655367 3.569336 0.626683 9 7 0 8.629274 0.996756 -1.668058 10 6 0 -1.513129 -0.223654 -0.136500 11 6 0 -0.879235 -1.583521 0.285327 12 6 0 -1.362151 0.815781 1.001916 13 6 0 -2.998535 -0.432182 -0.467279 14 6 0 -0.817410 -2.561215 -0.892700 15 6 0 0.488145 -1.412478 0.896289 16 6 0 -3.943204 -0.799885 0.489267 17 6 0 -3.470743 -0.250614 -1.767091 18 6 0 2.657082 -0.986676 1.076063 19 6 0 -5.286686 -0.980712 0.211222 20 6 0 -4.810243 -0.421811 -2.099220 21 6 0 -3.199608 2.526793 1.301897 22 6 0 2.414760 -1.304582 2.383834 23 6 0 -5.696247 -0.783916 -1.098191 24 6 0 3.951747 -0.574772 0.499864 25 6 0 -2.796435 3.643489 -0.418943 26 6 0 5.149324 -0.718144 1.211367 27 6 0 3.987819 -0.025160 -0.787372 28 6 0 6.353938 -0.313663 0.659161 29 6 0 5.187288 0.380816 -1.350756 30 6 0 6.376095 0.239184 -0.626612 31 6 0 7.621719 0.658154 -1.203903 32 1 0 -1.532022 -2.001680 1.056570 33 1 0 -0.307266 1.078724 1.101278 34 1 0 -1.727210 0.427324 1.951567 35 1 0 -0.156780 -2.175322 -1.669737 36 1 0 -1.812691 -2.712149 -1.317421 37 1 0 -0.435689 -3.527610 -0.555162 38 1 0 -1.008082 1.182045 -1.366446 39 1 0 -2.756880 0.025951 -2.533117 40 1 0 -5.984053 -1.262815 0.989508 41 1 0 -5.164528 -0.278426 -3.112640 42 1 0 -3.608791 2.116221 2.213581 43 1 0 3.099237 -1.312075 3.219010 44 1 0 -2.865122 4.390463 -1.196447 45 1 0 5.150013 -1.160084 2.201576 46 1 0 3.061593 0.081270 -1.339420 47 1 0 7.276864 -0.429337 1.215822 48 1 0 5.207134 0.808070 -2.346894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446902 0.000000 3 F 8.752224 4.676598 0.000000 4 O 4.601732 4.266674 6.291784 0.000000 5 N 5.072142 3.499413 6.084240 2.957841 0.000000 6 N 2.560062 5.326151 8.704826 3.095599 4.806735 7 N 5.961052 4.636993 6.400768 2.826068 1.353396 8 N 7.156771 4.701036 5.972417 4.773013 2.188235 9 N 9.349329 12.809999 15.745417 9.483497 11.048873 10 C 3.851225 2.892813 5.669284 1.406192 2.467315 11 C 2.835141 3.112686 6.371610 2.391846 3.829841 12 C 3.662056 2.938472 6.369855 2.406390 1.449309 13 C 5.013295 2.370303 4.133376 2.419270 2.854971 14 C 3.921947 4.126171 6.401232 2.820386 5.019013 15 C 1.745547 4.153059 7.837481 3.015632 4.310037 16 C 5.232663 1.352738 3.588049 3.734011 3.366020 17 C 6.249198 3.613931 3.610323 2.745299 3.616692 18 C 2.534802 6.245661 9.961266 4.363599 5.650778 19 C 6.540364 2.333444 2.343534 4.864127 4.392821 20 C 7.397284 4.108346 2.353678 4.133107 4.589696 21 C 5.940012 3.564450 5.810783 4.188990 1.340825 22 C 1.715980 6.004526 10.144263 5.112313 5.863347 23 C 7.495298 3.587927 1.340641 4.989124 4.890866 24 C 3.982346 7.619691 11.113714 5.148030 6.599741 25 C 7.097148 5.178951 6.299326 4.033747 2.089010 26 C 4.707219 8.721387 12.420862 6.529023 7.778340 27 C 4.968803 8.017855 11.036318 4.833815 6.604845 28 C 6.081162 9.988832 13.518904 7.443697 8.783229 29 C 6.287294 9.378362 12.252774 6.004690 7.758990 30 C 6.760722 10.284834 13.443749 7.219693 8.775583 31 C 8.192026 11.677439 14.704096 8.447655 10.013267 32 H 2.776277 2.367518 6.077174 3.304055 4.076900 33 H 3.336943 3.903708 7.419710 2.566175 2.075158 34 H 3.340642 2.315742 6.389806 3.351969 2.059570 35 H 4.387233 4.974855 6.949900 2.529783 5.199659 36 H 4.789164 3.939000 5.471386 3.110944 5.151660 37 H 3.829611 4.641729 7.094583 3.847397 5.928578 38 H 5.212586 4.583812 6.353819 0.972412 2.489661 39 H 6.455514 4.491499 4.493698 2.326866 3.852764 40 H 6.947019 2.570640 2.607903 5.835768 5.081532 41 H 8.350044 5.191236 2.597172 4.752157 5.396846 42 H 5.818634 3.137770 5.821471 4.844550 2.128382 43 H 2.452922 6.812965 11.102625 6.151939 6.678659 44 H 8.044035 6.181408 6.754231 4.635034 3.129853 45 H 4.441270 8.712350 12.665933 7.040187 8.069467 46 H 4.896600 7.384109 10.107400 3.880299 5.890969 47 H 6.782549 10.855427 14.515898 8.490521 9.718183 48 H 7.108221 9.841913 12.362824 6.144904 8.022277 6 7 8 9 10 6 N 0.000000 7 N 5.128409 0.000000 8 N 6.976350 2.254977 0.000000 9 N 7.612003 10.689336 12.759170 0.000000 10 C 3.201793 2.981226 4.422488 10.329734 0.000000 11 C 2.490726 4.471905 5.863051 10.044166 1.558524 12 C 3.545659 2.429603 3.603013 10.343601 1.548938 13 C 4.651183 3.361882 4.200039 11.776657 1.536011 14 C 3.033392 5.406263 6.924318 10.124236 2.553440 15 C 1.296931 4.929558 6.485357 8.868949 2.546577 16 C 5.508830 4.201910 4.380847 12.882126 2.574663 17 C 5.474577 3.648573 4.511791 12.164545 2.547903 18 C 1.379099 6.024146 7.797833 6.865222 4.409441 19 C 6.841732 5.096764 4.851468 14.180833 3.864425 20 C 6.814126 4.638316 4.969259 13.521052 3.842199 21 C 6.044576 2.199961 1.323074 12.291627 3.532443 22 C 2.313773 6.500195 7.980545 7.767507 4.790491 23 C 7.380118 5.253965 5.107953 14.447010 4.328651 24 C 2.457542 6.733783 8.663597 5.389697 5.512995 25 C 6.438572 1.321952 1.355212 11.794588 4.084292 26 C 3.736226 7.965269 9.810551 4.831358 6.815390 27 C 2.838776 6.459537 8.563775 4.833531 5.542875 28 C 4.873499 8.810733 10.736150 3.508603 7.907712 29 C 4.221672 7.471285 9.605700 3.511030 6.836328 30 C 5.068705 8.591585 10.643820 2.595253 7.917972 31 C 6.470008 9.721734 11.789771 1.159852 9.239176 32 H 3.327572 4.962320 5.977426 10.939202 2.141297 33 H 2.956880 2.718927 4.199782 9.356157 2.163883 34 H 3.982586 3.304723 3.917314 10.985567 2.197641 35 H 2.805488 5.331869 7.107373 9.341135 2.828341 36 H 4.067239 5.511113 6.828767 11.086639 2.770726 37 H 3.274689 6.411320 7.882241 10.192251 3.500326 38 H 3.766422 1.994452 4.084096 9.643855 1.934898 39 H 5.244531 3.547028 4.831894 11.460161 2.711640 40 H 7.577572 5.917989 5.376254 15.023903 4.726195 41 H 7.553762 5.223803 5.573632 13.927737 4.710958 42 H 6.369509 3.227807 2.152198 12.887613 3.922970 43 H 3.356258 7.348123 8.727715 7.732751 5.806722 44 H 7.161034 2.101136 2.150010 11.994199 4.923561 45 H 4.092112 8.420583 10.118420 5.633052 7.123269 46 H 2.467827 5.649220 7.819828 5.652007 4.740050 47 H 5.836826 9.789978 11.655477 3.489916 8.895789 48 H 4.853757 7.558079 9.747342 3.493918 7.149282 11 12 13 14 15 11 C 0.000000 12 C 2.550168 0.000000 13 C 2.526545 2.528576 0.000000 14 C 1.532141 3.910296 3.077510 0.000000 15 C 1.507401 2.898257 3.870043 2.494905 0.000000 16 C 3.169161 3.087883 1.393767 3.844828 4.491970 17 C 3.564404 3.640159 1.394797 3.625412 4.910837 18 C 3.672469 4.405518 5.888580 4.292703 2.217637 19 C 4.449101 4.388002 2.448854 4.867347 5.831331 20 C 4.742200 4.799793 2.438365 4.687799 6.166637 21 C 4.828274 2.528596 3.453397 6.031497 5.411275 22 C 3.915602 4.546504 6.180104 4.770925 2.436447 23 C 5.075145 5.074827 2.792744 5.196545 6.528380 24 C 4.939837 5.515724 7.018698 5.350705 3.585449 25 C 5.611888 3.474470 4.080965 6.529881 6.170989 26 C 6.160353 6.692989 8.323894 6.589834 4.723130 27 C 5.221818 5.703587 7.005516 5.434417 4.123964 28 C 7.353304 7.805841 9.420809 7.673851 5.972533 29 C 6.583167 6.972762 8.273402 6.702369 5.508816 30 C 7.536159 7.928746 9.399989 7.723959 6.301997 31 C 8.916789 9.252048 10.701459 9.037703 7.719210 32 H 1.093529 2.823107 2.633648 2.150210 2.110432 33 H 2.842618 1.091694 3.462100 4.181549 2.623126 34 H 2.745708 1.089038 2.864583 4.224802 3.066966 35 H 2.166667 4.187762 3.544011 1.090474 2.753607 36 H 2.171162 4.246010 2.706883 1.092591 3.447246 37 H 2.163940 4.706152 4.019649 1.092503 2.726530 38 H 3.223866 2.422530 2.715903 3.777934 3.753694 39 H 3.749610 3.881437 2.129781 3.625733 4.935594 40 H 5.163128 5.067810 3.424252 5.650023 6.474600 41 H 5.622561 5.708321 3.422441 5.388571 7.022129 42 H 4.985653 2.864728 3.748838 6.270502 5.565237 43 H 4.950598 5.417311 7.179537 5.814347 3.496128 44 H 6.467449 4.457586 4.879282 7.253359 7.021259 45 H 6.340595 6.910247 8.605316 6.866429 4.847730 46 H 4.576184 5.058742 6.144054 4.714758 3.721870 47 H 8.289748 8.730903 10.412332 8.631804 6.866977 48 H 7.049268 7.373608 8.509064 7.054211 6.141492 16 17 18 19 20 16 C 0.000000 17 C 2.369824 0.000000 18 C 6.628952 6.795260 0.000000 19 C 1.383818 2.782879 7.990710 0.000000 20 C 2.755895 1.390639 8.134030 2.424357 0.000000 21 C 3.504296 4.148035 6.833468 4.224696 4.780795 22 C 6.653406 7.278748 1.367498 8.008584 8.548551 23 C 2.365045 2.384262 8.634038 1.386013 1.384984 24 C 7.898167 7.767724 1.475746 9.251852 9.140629 25 C 4.677980 4.175672 7.308510 5.289773 4.837914 26 C 9.121522 9.132105 2.510315 10.487113 10.499560 27 C 8.070386 7.526010 2.483498 9.376924 8.904166 28 C 10.310014 10.120031 3.780673 11.668322 11.500404 29 C 9.388590 8.691003 3.763167 10.676969 10.057585 30 C 10.431336 9.924758 4.269999 11.756300 11.302196 31 C 11.778800 11.143866 5.705377 13.088750 12.510859 32 H 2.753170 3.846808 4.310361 3.981770 4.816817 33 H 4.138089 4.472390 3.613015 5.461511 5.724648 34 H 2.924892 4.162682 4.689128 4.204906 5.160910 35 H 4.570573 3.833580 4.107325 5.592946 4.991390 36 H 3.385257 3.001749 5.355829 4.171723 3.852555 37 H 4.564425 4.628069 4.322324 5.532288 5.582726 38 H 3.998331 2.877104 4.909443 5.047079 4.191150 39 H 3.350249 1.082998 6.585027 3.865836 2.145940 40 H 2.151653 3.865245 8.645980 1.082420 3.409598 41 H 3.838917 2.163373 8.900811 3.399439 1.083097 42 H 3.404228 4.633219 7.084002 4.051637 5.146391 43 H 7.570324 8.315801 2.212150 8.915172 9.572670 44 H 5.562698 4.715084 8.035712 6.057642 5.268441 45 H 9.260040 9.533881 2.740721 10.626306 10.874217 46 H 7.292990 6.554728 2.671834 8.557223 7.924404 47 H 11.249672 11.155303 4.655378 12.615706 12.533464 48 H 9.713805 8.761423 4.630390 10.948240 10.095632 21 22 23 24 25 21 C 0.000000 22 C 6.882671 0.000000 23 C 4.791078 8.842174 0.000000 24 C 7.836125 2.538562 9.781683 0.000000 25 C 2.090658 7.713334 5.335935 8.010986 0.000000 26 C 8.957816 3.032561 11.088949 1.400350 9.209606 27 C 7.908010 3.764038 9.718717 1.400125 7.721452 28 C 9.987569 4.412883 12.186730 2.421584 10.027496 29 C 9.054381 4.947185 10.948595 2.421674 8.674857 30 C 10.032268 5.209431 12.124792 2.794447 9.786099 31 C 11.263746 6.620922 13.396229 4.229849 10.865833 32 H 4.831987 4.221927 4.844246 5.693656 5.970245 33 H 3.240802 3.838558 6.111319 4.608139 3.883949 34 H 2.645335 4.510241 5.149891 5.946612 4.135974 35 H 6.340292 4.878775 5.740068 4.914155 6.510824 36 H 6.019210 5.792398 4.341446 6.410902 6.493778 37 H 6.909683 4.658821 5.957870 5.392767 7.550917 38 H 3.705562 5.653650 5.090762 5.582959 3.186640 39 H 4.599734 7.258966 3.369685 7.386848 4.190212 40 H 4.712945 8.513869 2.161172 9.971624 6.018012 41 H 5.587334 9.418589 2.143887 9.810427 5.314629 42 H 1.080355 6.929217 4.871971 8.206096 3.150025 43 H 7.621527 1.079853 9.812121 2.943492 8.517703 44 H 3.134784 8.551556 5.899079 8.602368 1.080371 45 H 9.171623 2.745124 11.343338 2.162002 9.648185 46 H 7.222173 4.025121 8.803778 2.146097 6.917599 47 H 10.885890 5.076452 13.182640 3.404431 10.987799 48 H 9.324216 5.885613 11.089518 3.404743 8.707107 26 27 28 29 30 26 C 0.000000 27 C 2.413354 0.000000 28 C 1.385508 2.788227 0.000000 29 C 2.788123 1.385981 2.425518 0.000000 30 C 2.408238 2.408233 1.399765 1.399181 0.000000 31 C 3.720277 3.720974 2.454120 2.454575 1.435402 32 H 6.805278 6.146169 8.074385 7.524668 8.390047 33 H 5.745887 4.820095 6.819519 6.057200 6.953973 34 H 7.010471 6.353588 8.217318 7.662753 8.505643 35 H 6.211188 4.751785 7.160934 5.932507 7.042471 36 H 7.670755 6.414575 8.738045 7.652924 8.731770 37 H 6.496622 5.646991 7.609407 6.893956 7.784231 38 H 6.940424 5.172204 7.780717 6.246985 7.480803 39 H 8.779686 6.967151 9.659864 8.039509 9.332281 40 H 11.148900 10.204280 12.378855 11.531575 12.555521 41 H 11.192226 9.446505 12.120345 10.521355 11.816693 42 H 9.259732 8.443916 10.371910 9.648167 10.549309 43 H 2.930228 4.300793 4.259428 5.301754 5.285169 44 H 9.804426 8.162590 10.514901 8.996799 10.146819 45 H 1.084355 3.401846 2.131879 3.872315 3.385243 46 H 3.391784 1.083503 3.871670 2.146727 3.393959 47 H 2.147058 3.872204 1.083996 3.407345 2.157051 48 H 3.872194 2.147815 3.407316 1.084080 2.156263 31 32 33 34 35 31 C 0.000000 32 H 9.796705 0.000000 33 H 8.267983 3.315256 0.000000 34 H 9.869790 2.595993 1.778638 0.000000 35 H 8.291600 3.058463 4.276680 4.727987 0.000000 36 H 10.018978 2.493868 4.742060 4.533198 1.776050 37 H 9.102929 2.475498 4.896796 4.857285 1.774473 38 H 8.647216 4.035050 2.567388 3.477924 3.476868 39 H 10.482452 4.300862 4.507524 4.618843 3.514477 40 H 13.914676 4.513425 6.141760 4.680047 6.470037 41 H 12.961811 5.791979 6.572059 6.161122 5.545965 42 H 11.829181 4.754867 3.635063 2.541923 6.738983 43 H 6.625466 5.157544 4.669579 5.284554 5.936892 44 H 11.131218 6.907441 4.773865 5.187611 7.118192 45 H 4.583951 6.831465 6.000401 7.062476 6.646790 46 H 4.598468 5.583973 4.277982 5.820909 3.944520 47 H 2.675188 8.949531 7.733460 9.074610 8.162964 48 H 2.675654 8.055712 6.509359 8.167427 6.175009 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.976751 4.813176 0.000000 39 H 3.141114 4.682737 2.399160 0.000000 40 H 4.982244 6.188671 6.023965 4.948176 0.000000 41 H 4.514491 6.281704 4.739009 2.495047 4.297472 42 H 6.245568 7.041828 4.522496 5.256056 4.307913 43 H 6.831285 5.625716 6.642071 8.316933 9.353035 44 H 7.181181 8.307183 3.710990 4.565892 6.816575 45 H 7.954338 6.663697 7.492562 9.292091 11.200317 46 H 5.618035 5.086262 4.216004 5.939916 9.436853 47 H 9.708170 8.498186 8.826381 10.720907 13.289012 48 H 7.920208 7.338248 6.303178 8.004493 11.860136 41 42 43 44 45 41 H 0.000000 42 H 6.043449 0.000000 43 H 10.461741 7.600115 0.000000 44 H 5.545952 4.165755 9.358888 0.000000 45 H 11.636493 9.351522 2.294331 10.324608 0.000000 46 H 8.422752 7.826804 4.766772 7.329088 4.294312 47 H 13.173708 11.223764 4.716413 11.485182 2.455442 48 H 10.456491 10.011480 6.318032 8.906087 4.956356 46 47 48 46 H 0.000000 47 H 4.955653 0.000000 48 H 2.479231 4.302081 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834261 0.0627629 0.0597084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4371972413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3950608807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000070 0.000022 -0.000105 Rot= 1.000000 -0.000024 0.000021 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1433 726. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363422 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006374 0.000008814 0.000032996 2 9 0.000013216 0.000008601 -0.000013190 3 9 0.000009251 -0.000002394 -0.000000390 4 8 0.000034301 -0.000043731 -0.000010077 5 7 -0.000035303 -0.000052689 -0.000088084 6 7 0.000007635 0.000013048 -0.000044293 7 7 0.000042012 0.000022181 0.000059127 8 7 -0.000088368 0.000034186 0.000004884 9 7 0.000005338 0.000026147 -0.000076041 10 6 0.000021454 0.000022587 -0.000030085 11 6 -0.000010494 -0.000020621 0.000013713 12 6 0.000011887 -0.000011217 0.000025771 13 6 -0.000000344 -0.000016423 0.000044263 14 6 -0.000000839 0.000003790 0.000002768 15 6 -0.000002038 -0.000002781 -0.000017791 16 6 -0.000007166 0.000001835 -0.000010659 17 6 -0.000017707 -0.000008500 -0.000021226 18 6 -0.000002417 -0.000012410 0.000000979 19 6 0.000020415 -0.000005300 0.000017255 20 6 0.000018424 0.000014141 -0.000007251 21 6 0.000059592 0.000088577 0.000017492 22 6 -0.000014605 -0.000009325 -0.000004456 23 6 -0.000027238 0.000006217 0.000001098 24 6 -0.000014263 0.000020771 0.000006801 25 6 -0.000006432 -0.000049866 0.000040886 26 6 0.000005800 -0.000024374 0.000022656 27 6 -0.000000166 0.000008830 -0.000012718 28 6 0.000053945 0.000003478 0.000014166 29 6 -0.000024470 0.000007659 -0.000022749 30 6 -0.000036940 0.000016663 -0.000069861 31 6 0.000009513 -0.000046629 0.000153187 32 1 -0.000004871 0.000017779 -0.000014363 33 1 -0.000005176 -0.000005708 0.000014573 34 1 -0.000007048 -0.000010043 0.000006206 35 1 0.000003292 0.000001157 -0.000013419 36 1 0.000006030 0.000004165 0.000001595 37 1 -0.000003298 0.000004753 0.000000779 38 1 -0.000011939 0.000008300 0.000002626 39 1 -0.000011288 -0.000000480 -0.000001367 40 1 -0.000003775 -0.000001257 0.000001839 41 1 -0.000000743 0.000003094 -0.000004290 42 1 0.000008123 -0.000010627 -0.000012791 43 1 0.000000776 -0.000004673 -0.000001127 44 1 0.000001225 -0.000007125 0.000010593 45 1 0.000002818 0.000000886 -0.000018970 46 1 0.000005522 0.000002658 -0.000000502 47 1 -0.000004542 -0.000003792 -0.000001589 48 1 -0.000005470 -0.000000352 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153187 RMS 0.000027266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146646 RMS 0.000018168 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.15D-07 DEPred=-3.77D-07 R= 5.71D-01 Trust test= 5.71D-01 RLast= 8.46D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00264 0.00370 0.00517 0.00677 0.00741 Eigenvalues --- 0.00960 0.01079 0.01249 0.01487 0.01591 Eigenvalues --- 0.01612 0.01711 0.01784 0.01805 0.01994 Eigenvalues --- 0.02080 0.02104 0.02153 0.02160 0.02171 Eigenvalues --- 0.02189 0.02191 0.02202 0.02210 0.02211 Eigenvalues --- 0.02219 0.02237 0.02247 0.02272 0.02278 Eigenvalues --- 0.02288 0.02306 0.02418 0.02486 0.02514 Eigenvalues --- 0.02556 0.02733 0.03512 0.03824 0.04908 Eigenvalues --- 0.05037 0.05417 0.05617 0.05685 0.05831 Eigenvalues --- 0.06253 0.06935 0.07658 0.09252 0.12706 Eigenvalues --- 0.14642 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16021 0.16043 0.16088 0.16197 0.16946 Eigenvalues --- 0.17482 0.19100 0.19954 0.21899 0.22319 Eigenvalues --- 0.22452 0.22859 0.23249 0.23545 0.24096 Eigenvalues --- 0.24154 0.24433 0.24779 0.24914 0.24972 Eigenvalues --- 0.24999 0.25144 0.25187 0.25428 0.26807 Eigenvalues --- 0.27378 0.28257 0.28904 0.29060 0.29576 Eigenvalues --- 0.30933 0.31724 0.32806 0.33867 0.34494 Eigenvalues --- 0.34524 0.34599 0.34654 0.34981 0.35133 Eigenvalues --- 0.35341 0.35455 0.35486 0.35494 0.35568 Eigenvalues --- 0.35647 0.35723 0.35757 0.35952 0.36040 Eigenvalues --- 0.36526 0.39170 0.40309 0.41957 0.42513 Eigenvalues --- 0.43099 0.43443 0.45006 0.45848 0.46296 Eigenvalues --- 0.46776 0.47099 0.47212 0.47622 0.47727 Eigenvalues --- 0.47903 0.48199 0.48699 0.49564 0.52413 Eigenvalues --- 0.53133 0.53210 0.54880 0.56458 0.60798 Eigenvalues --- 0.62412 0.65598 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.95066092D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97431 0.59611 -0.28132 -0.18954 -0.13114 RFO-DIIS coefs: 0.03550 0.00951 -0.01343 Iteration 1 RMS(Cart)= 0.00104853 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29861 0.00002 -0.00016 0.00009 -0.00006 3.29854 R2 3.24273 -0.00002 0.00009 -0.00006 0.00003 3.24276 R3 2.55630 -0.00001 -0.00002 -0.00000 -0.00003 2.55628 R4 2.53344 -0.00001 0.00001 -0.00001 -0.00000 2.53344 R5 2.65732 0.00001 0.00014 -0.00011 0.00003 2.65735 R6 1.83759 0.00001 0.00004 -0.00002 0.00002 1.83762 R7 2.55755 -0.00006 0.00018 -0.00018 -0.00001 2.55754 R8 2.73880 0.00003 0.00007 -0.00004 0.00003 2.73882 R9 2.53379 0.00003 -0.00011 0.00010 -0.00001 2.53379 R10 2.45084 0.00002 -0.00001 0.00003 0.00002 2.45087 R11 2.60612 0.00001 -0.00007 0.00004 -0.00004 2.60608 R12 2.49813 0.00002 -0.00001 0.00002 0.00001 2.49814 R13 2.50025 0.00000 0.00007 -0.00008 -0.00001 2.50024 R14 2.56098 0.00000 -0.00009 0.00005 -0.00004 2.56094 R15 2.19180 0.00004 -0.00004 0.00004 -0.00001 2.19180 R16 2.94518 -0.00003 0.00010 -0.00012 -0.00002 2.94516 R17 2.92707 0.00004 0.00000 0.00002 0.00002 2.92709 R18 2.90264 0.00001 -0.00018 0.00021 0.00003 2.90267 R19 2.89533 -0.00001 0.00001 0.00002 0.00003 2.89536 R20 2.84858 -0.00001 0.00010 -0.00008 0.00002 2.84859 R21 2.06647 -0.00001 0.00009 -0.00009 -0.00000 2.06647 R22 2.06300 -0.00001 -0.00000 0.00000 0.00000 2.06301 R23 2.05798 0.00001 0.00003 -0.00004 -0.00000 2.05798 R24 2.63384 -0.00003 -0.00004 0.00008 0.00004 2.63388 R25 2.63578 0.00003 -0.00010 0.00007 -0.00002 2.63576 R26 2.06070 0.00001 -0.00006 0.00005 -0.00001 2.06069 R27 2.06470 -0.00001 0.00004 -0.00004 -0.00000 2.06470 R28 2.06453 -0.00000 0.00002 -0.00002 -0.00000 2.06453 R29 2.61504 -0.00001 0.00000 -0.00003 -0.00002 2.61501 R30 2.62793 -0.00001 0.00006 -0.00004 0.00002 2.62795 R31 2.04657 -0.00001 -0.00000 0.00000 0.00000 2.04657 R32 2.58420 0.00001 -0.00000 0.00001 0.00001 2.58420 R33 2.78876 -0.00000 -0.00000 0.00002 0.00001 2.78877 R34 2.61918 0.00002 0.00001 0.00002 0.00003 2.61921 R35 2.04548 0.00000 -0.00001 0.00002 0.00001 2.04548 R36 2.61724 0.00002 -0.00005 0.00003 -0.00002 2.61722 R37 2.04676 0.00000 -0.00002 0.00002 0.00000 2.04676 R38 2.04158 -0.00001 0.00004 -0.00005 -0.00000 2.04157 R39 2.04063 0.00000 -0.00001 0.00001 0.00000 2.04063 R40 2.64628 0.00002 -0.00007 0.00007 0.00000 2.64628 R41 2.64585 0.00001 -0.00006 0.00008 0.00002 2.64587 R42 2.04160 -0.00001 0.00005 -0.00005 -0.00000 2.04160 R43 2.61823 0.00001 -0.00002 -0.00000 -0.00002 2.61821 R44 2.04913 -0.00002 0.00006 -0.00006 0.00001 2.04914 R45 2.61912 -0.00001 0.00004 -0.00005 -0.00001 2.61911 R46 2.04752 -0.00000 0.00003 -0.00003 -0.00000 2.04752 R47 2.64517 0.00001 -0.00004 0.00006 0.00002 2.64519 R48 2.04845 -0.00000 0.00002 -0.00001 0.00001 2.04846 R49 2.64407 0.00003 -0.00005 0.00006 0.00001 2.64407 R50 2.04861 -0.00000 0.00001 0.00000 0.00001 2.04863 R51 2.71252 -0.00003 0.00008 -0.00008 -0.00001 2.71251 A1 1.56157 -0.00001 0.00009 -0.00007 0.00001 1.56159 A2 1.87565 -0.00001 0.00018 -0.00029 -0.00011 1.87554 A3 2.09714 0.00003 0.00019 -0.00009 0.00010 2.09723 A4 1.91080 -0.00002 -0.00012 0.00012 0.00000 1.91080 A5 2.26801 -0.00001 -0.00000 -0.00001 -0.00001 2.26800 A6 1.95294 -0.00003 0.00009 -0.00011 -0.00001 1.95293 A7 1.79190 -0.00001 0.00040 -0.00040 -0.00001 1.79189 A8 1.79112 -0.00007 0.00051 -0.00051 0.00000 1.79112 A9 1.87539 -0.00002 0.00031 -0.00034 -0.00003 1.87536 A10 1.90141 0.00004 0.00014 -0.00013 0.00001 1.90142 A11 1.92941 0.00001 0.00011 -0.00004 0.00007 1.92948 A12 1.92512 -0.00002 0.00015 -0.00016 -0.00001 1.92511 A13 1.91045 0.00000 -0.00034 0.00029 -0.00005 1.91040 A14 1.92158 -0.00001 -0.00035 0.00036 0.00001 1.92159 A15 1.94453 0.00001 -0.00007 0.00007 -0.00000 1.94453 A16 1.96020 -0.00001 0.00033 -0.00030 0.00002 1.96023 A17 1.85641 -0.00001 0.00004 -0.00004 -0.00000 1.85641 A18 1.92563 -0.00000 0.00009 -0.00008 0.00002 1.92565 A19 1.89900 0.00000 -0.00020 0.00020 -0.00000 1.89900 A20 1.87448 0.00001 -0.00021 0.00018 -0.00004 1.87444 A21 1.93230 0.00006 0.00016 -0.00009 0.00006 1.93236 A22 1.89699 -0.00001 0.00011 -0.00002 0.00008 1.89707 A23 1.87825 -0.00002 -0.00018 0.00007 -0.00011 1.87814 A24 1.89939 -0.00001 -0.00005 0.00006 0.00001 1.89939 A25 1.94857 -0.00002 -0.00008 0.00004 -0.00005 1.94853 A26 1.90758 0.00001 0.00006 -0.00005 0.00000 1.90759 A27 2.14536 -0.00004 -0.00036 0.00030 -0.00006 2.14530 A28 2.10646 0.00005 0.00024 -0.00020 0.00004 2.10650 A29 2.03135 -0.00000 0.00012 -0.00010 0.00002 2.03137 A30 1.92464 0.00001 -0.00017 0.00016 -0.00002 1.92463 A31 1.92866 -0.00000 0.00001 -0.00002 -0.00001 1.92865 A32 1.91879 -0.00001 0.00007 -0.00008 -0.00001 1.91878 A33 1.90049 -0.00000 0.00004 -0.00003 0.00001 1.90050 A34 1.89812 0.00000 0.00003 -0.00001 0.00002 1.89814 A35 1.89250 0.00000 0.00003 -0.00003 0.00000 1.89251 A36 1.98566 0.00002 -0.00008 0.00009 0.00001 1.98567 A37 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3.13497 D26 0.01517 -0.00002 -0.00029 0.00004 -0.00025 0.01492 D27 -3.13357 0.00001 0.00002 0.00004 0.00005 -3.13351 D28 -0.00849 0.00000 0.00006 -0.00004 0.00002 -0.00847 D29 3.13857 0.00001 0.00016 -0.00010 0.00007 3.13864 D30 -0.91644 0.00001 -0.00009 -0.00004 -0.00014 -0.91657 D31 1.25398 0.00000 0.00022 -0.00032 -0.00010 1.25388 D32 -2.98336 0.00000 0.00016 -0.00030 -0.00013 -2.98349 D33 -2.98689 -0.00002 -0.00053 0.00041 -0.00012 -2.98702 D34 -0.81648 -0.00002 -0.00022 0.00013 -0.00009 -0.81657 D35 1.22937 -0.00002 -0.00028 0.00015 -0.00012 1.22925 D36 1.17945 0.00001 0.00003 -0.00013 -0.00010 1.17935 D37 -2.93332 0.00001 0.00034 -0.00040 -0.00006 -2.93338 D38 -0.88748 0.00001 0.00028 -0.00038 -0.00009 -0.88757 D39 1.23206 0.00002 -0.00017 0.00024 0.00007 1.23213 D40 -0.85182 0.00000 -0.00037 0.00029 -0.00007 -0.85189 D41 -2.95888 0.00002 -0.00035 0.00030 -0.00005 -2.95893 D42 -2.99664 0.00001 0.00038 -0.00034 0.00004 -2.99661 D43 1.20267 -0.00001 0.00019 -0.00030 -0.00011 1.20256 D44 -0.90439 0.00001 0.00020 -0.00029 -0.00009 -0.90448 D45 -0.88644 -0.00001 -0.00018 0.00015 -0.00003 -0.88647 D46 -2.97031 -0.00003 -0.00037 0.00020 -0.00017 -2.97049 D47 1.20582 -0.00001 -0.00036 0.00020 -0.00015 1.20566 D48 -3.06796 -0.00001 0.00023 0.00010 0.00033 -3.06763 D49 0.06786 -0.00001 0.00037 -0.00003 0.00034 0.06820 D50 1.15273 -0.00000 -0.00000 0.00036 0.00036 1.15308 D51 -1.99464 0.00000 0.00013 0.00023 0.00036 -1.99428 D52 -0.96625 0.00003 0.00025 0.00015 0.00040 -0.96586 D53 2.16956 0.00003 0.00039 0.00001 0.00040 2.16996 D54 1.11840 -0.00000 0.00050 -0.00023 0.00027 1.11867 D55 -0.98366 -0.00000 0.00056 -0.00029 0.00028 -0.98338 D56 -3.07201 0.00000 0.00047 -0.00019 0.00028 -3.07173 D57 -1.07135 0.00001 0.00006 0.00017 0.00023 -1.07112 D58 3.10977 0.00000 0.00012 0.00011 0.00024 3.11001 D59 1.02142 0.00001 0.00003 0.00021 0.00024 1.02167 D60 -3.12359 -0.00001 0.00039 -0.00012 0.00027 -3.12333 D61 1.05754 -0.00001 0.00045 -0.00018 0.00027 1.05781 D62 -1.03081 -0.00000 0.00036 -0.00008 0.00028 -1.03054 D63 1.92973 -0.00001 0.00023 0.00008 0.00032 1.93005 D64 -1.22114 -0.00000 0.00006 0.00031 0.00037 -1.22076 D65 -2.17261 -0.00000 0.00045 -0.00011 0.00034 -2.17227 D66 0.95971 0.00000 0.00028 0.00012 0.00040 0.96010 D67 -0.10531 0.00000 0.00013 0.00020 0.00033 -0.10498 D68 3.02701 0.00001 -0.00004 0.00042 0.00039 3.02739 D69 -0.00364 0.00000 -0.00015 0.00009 -0.00007 -0.00370 D70 3.13151 0.00000 0.00003 -0.00007 -0.00004 3.13147 D71 -3.13969 0.00000 -0.00029 0.00021 -0.00007 -3.13976 D72 -0.00454 0.00000 -0.00011 0.00006 -0.00005 -0.00459 D73 -3.13355 0.00000 -0.00010 0.00012 0.00002 -3.13353 D74 0.01567 0.00000 -0.00003 0.00006 0.00003 0.01570 D75 0.00263 0.00000 0.00003 0.00000 0.00003 0.00266 D76 -3.13133 0.00000 0.00010 -0.00007 0.00004 -3.13130 D77 3.13826 -0.00000 0.00027 -0.00022 0.00005 3.13830 D78 -0.00173 -0.00000 0.00020 -0.00016 0.00003 -0.00170 D79 0.00297 -0.00000 0.00009 -0.00007 0.00002 0.00299 D80 -3.13701 -0.00000 0.00002 -0.00001 0.00001 -3.13700 D81 0.00065 -0.00000 0.00006 -0.00005 0.00002 0.00067 D82 -3.14091 0.00000 -0.00006 0.00006 -0.00000 -3.14091 D83 3.13448 -0.00000 -0.00001 0.00002 0.00001 3.13448 D84 -0.00708 0.00000 -0.00013 0.00012 -0.00001 -0.00709 D85 0.00335 -0.00001 -0.00067 0.00061 -0.00006 0.00329 D86 -3.12368 0.00000 -0.00022 0.00032 0.00011 -3.12357 D87 3.13100 -0.00001 -0.00019 0.00005 -0.00014 3.13085 D88 0.00397 -0.00000 0.00026 -0.00024 0.00003 0.00400 D89 -2.93405 0.00001 0.00104 0.00013 0.00116 -2.93288 D90 0.20942 0.00001 0.00126 -0.00007 0.00118 0.21061 D91 0.22199 0.00001 0.00054 0.00071 0.00125 0.22324 D92 -2.91773 0.00001 0.00076 0.00051 0.00127 -2.91646 D93 -3.14130 -0.00000 0.00014 -0.00014 -0.00000 -3.14130 D94 0.00065 0.00000 0.00001 0.00002 0.00002 0.00067 D95 -0.00133 -0.00000 0.00021 -0.00019 0.00001 -0.00132 D96 3.14062 -0.00000 0.00008 -0.00004 0.00004 3.14066 D97 3.13958 0.00000 -0.00021 0.00019 -0.00002 3.13956 D98 -0.00238 0.00000 -0.00008 0.00004 -0.00004 -0.00242 D99 -0.00205 0.00000 -0.00009 0.00009 0.00000 -0.00205 D100 3.13918 -0.00000 0.00004 -0.00006 -0.00002 3.13916 D101 -3.13049 -0.00000 0.00021 -0.00013 0.00009 -3.13041 D102 0.02426 -0.00000 0.00025 -0.00011 0.00014 0.02439 D103 0.00923 0.00000 -0.00001 0.00007 0.00007 0.00930 D104 -3.11921 0.00000 0.00003 0.00009 0.00012 -3.11909 D105 3.13250 0.00000 -0.00022 0.00014 -0.00007 3.13242 D106 -0.00685 0.00000 -0.00022 0.00015 -0.00008 -0.00692 D107 -0.00726 -0.00000 -0.00000 -0.00005 -0.00005 -0.00732 D108 3.13657 -0.00000 -0.00001 -0.00005 -0.00006 3.13652 D109 -0.00497 -0.00000 0.00003 -0.00005 -0.00002 -0.00499 D110 -3.14006 0.00000 -0.00002 0.00002 -0.00000 -3.14006 D111 3.12368 -0.00000 -0.00001 -0.00007 -0.00008 3.12360 D112 -0.01142 -0.00000 -0.00006 0.00000 -0.00005 -0.01147 D113 0.00107 0.00000 -0.00001 0.00001 0.00000 0.00107 D114 -3.13861 -0.00000 0.00005 -0.00002 0.00003 -3.13858 D115 3.14039 0.00000 -0.00000 0.00001 0.00001 3.14039 D116 0.00071 -0.00000 0.00006 -0.00003 0.00003 0.00075 D117 -0.00137 -0.00000 -0.00003 0.00001 -0.00003 -0.00140 D118 -3.14015 0.00000 -0.00008 0.00005 -0.00004 -3.14019 D119 3.13374 -0.00000 0.00001 -0.00006 -0.00005 3.13369 D120 -0.00504 -0.00000 -0.00004 -0.00002 -0.00006 -0.00510 D121 0.00331 0.00000 0.00003 0.00001 0.00004 0.00334 D122 -3.14110 0.00000 0.00007 -0.00003 0.00005 -3.14105 D123 -3.14020 0.00000 -0.00003 0.00005 0.00001 -3.14019 D124 -0.00142 0.00000 0.00001 0.00001 0.00002 -0.00140 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005833 0.000006 NO RMS Displacement 0.001049 0.000004 NO Predicted change in Energy=-3.716312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760231 -1.708031 2.595121 2 9 0 -3.550052 -0.988389 1.769721 3 9 0 -6.992624 -0.952306 -1.395383 4 8 0 -0.814789 0.233631 -1.268259 5 7 0 -2.113934 2.017869 0.701106 6 7 0 1.554432 -1.055089 0.250605 7 7 0 -1.845552 2.725046 -0.421187 8 7 0 -3.654458 3.570168 0.626912 9 7 0 8.627762 0.998371 -1.669707 10 6 0 -1.513059 -0.223820 -0.136632 11 6 0 -0.879315 -1.583652 0.285489 12 6 0 -1.362097 0.815802 1.001631 13 6 0 -2.998468 -0.432363 -0.467460 14 6 0 -0.817621 -2.561626 -0.892332 15 6 0 0.488083 -1.412648 0.896445 16 6 0 -3.943231 -0.799445 0.489262 17 6 0 -3.470569 -0.251474 -1.767391 18 6 0 2.657015 -0.986877 1.076145 19 6 0 -5.286707 -0.980232 0.211227 20 6 0 -4.810079 -0.422691 -2.099513 21 6 0 -3.198610 2.527726 1.302212 22 6 0 2.414791 -1.304979 2.383891 23 6 0 -5.696176 -0.784096 -1.098330 24 6 0 3.951666 -0.574822 0.500005 25 6 0 -2.796294 3.643552 -0.419374 26 6 0 5.149397 -0.719631 1.210956 27 6 0 3.987540 -0.023594 -0.786558 28 6 0 6.353993 -0.314913 0.658913 29 6 0 5.187001 0.382621 -1.349771 30 6 0 6.375967 0.239601 -0.626155 31 6 0 7.621601 0.658851 -1.203213 32 1 0 -1.532136 -2.001563 1.056835 33 1 0 -0.307185 1.078597 1.101123 34 1 0 -1.727365 0.427523 1.951273 35 1 0 -0.156748 -2.176096 -1.669339 36 1 0 -1.812888 -2.712320 -1.317170 37 1 0 -0.436273 -3.528070 -0.554521 38 1 0 -1.008497 1.181414 -1.367225 39 1 0 -2.756614 0.024561 -2.533525 40 1 0 -5.984178 -1.261828 0.989608 41 1 0 -5.164287 -0.279834 -3.113037 42 1 0 -3.607339 2.117704 2.214345 43 1 0 3.099343 -1.312514 3.219006 44 1 0 -2.865221 4.390264 -1.197108 45 1 0 5.150182 -1.162932 2.200562 46 1 0 3.061184 0.083889 -1.338183 47 1 0 7.277057 -0.431692 1.215123 48 1 0 5.206718 0.811156 -2.345368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447213 0.000000 3 F 8.752257 4.676589 0.000000 4 O 4.601787 4.266652 6.291920 0.000000 5 N 5.072518 3.498851 6.084310 2.957986 0.000000 6 N 2.560048 5.326154 8.704712 3.095311 4.806550 7 N 5.961576 4.636270 6.400338 2.826154 1.353392 8 N 7.157004 4.700782 5.973759 4.773664 2.188231 9 N 9.349408 12.809217 15.744106 9.481971 11.047360 10 C 3.851390 2.892764 5.669284 1.406208 2.467392 11 C 2.835132 3.112896 6.371537 2.391822 3.829879 12 C 3.662406 2.938063 6.369829 2.406423 1.449324 13 C 5.013436 2.370314 4.133360 2.419355 2.855097 14 C 3.921807 4.126473 6.401066 2.820424 5.019088 15 C 1.745513 4.153208 7.837434 3.015568 4.310115 16 C 5.232850 1.352725 3.588043 3.734069 3.365778 17 C 6.249219 3.613934 3.610323 2.745474 3.617161 18 C 2.534787 6.245697 9.961184 4.363404 5.650761 19 C 6.540497 2.333440 2.343529 4.864195 4.392617 20 C 7.397299 4.108363 2.353676 4.133290 4.590098 21 C 5.940174 3.564427 5.812244 4.189605 1.340822 22 C 1.715995 6.004731 10.144297 5.112310 5.863654 23 C 7.495360 3.587937 1.340639 4.989246 4.890954 24 C 3.982328 7.619645 11.113617 5.147761 6.599544 25 C 7.097570 5.178336 6.299499 4.034170 2.089004 26 C 4.707189 8.721517 12.420782 6.528915 7.778806 27 C 4.968763 8.017523 11.036176 4.833276 6.603688 28 C 6.081106 9.988872 13.518823 7.443542 8.783475 29 C 6.287233 9.378006 12.252648 6.004192 7.757821 30 C 6.760650 10.284651 13.443645 7.219370 8.775094 31 C 8.191940 11.677225 14.704025 8.447350 10.012692 32 H 2.776225 2.367850 6.077109 3.304050 4.076870 33 H 3.337170 3.903286 7.419718 2.566242 2.075232 34 H 3.341147 2.315159 6.389601 3.351981 2.059503 35 H 4.386975 4.975167 6.949958 2.529954 5.199897 36 H 4.789108 3.939361 5.471146 3.110823 5.151577 37 H 3.829414 4.641950 7.094177 3.847479 5.928624 38 H 5.213202 4.583445 6.353214 0.972424 2.489908 39 H 6.455469 4.491495 4.493708 2.327078 3.853460 40 H 6.947216 2.570664 2.607863 5.835832 5.081184 41 H 8.350013 5.191255 2.597185 4.752366 5.397386 42 H 5.818668 3.138277 5.823681 4.845265 2.128407 43 H 2.452981 6.813218 11.102709 6.151954 6.679036 44 H 8.044507 6.180693 6.754096 4.635399 3.129841 45 H 4.441225 8.712644 12.665817 7.040169 8.070517 46 H 4.896555 7.383583 10.107227 3.879495 5.889043 47 H 6.782512 10.855588 14.515839 8.490455 9.718811 48 H 7.108163 9.841409 12.362694 6.144285 8.020542 6 7 8 9 10 6 N 0.000000 7 N 5.128412 0.000000 8 N 6.976184 2.254970 0.000000 9 N 7.611590 10.687868 12.757020 0.000000 10 C 3.201634 2.981163 4.423000 10.328617 0.000000 11 C 2.490726 4.471899 5.863433 10.043612 1.558512 12 C 3.545478 2.429682 3.603036 10.342469 1.548950 13 C 4.651054 3.361634 4.200979 11.775467 1.536026 14 C 3.033577 5.406248 6.924929 10.123890 2.553440 15 C 1.296942 4.929758 6.485503 8.868627 2.546592 16 C 5.508775 4.201334 4.381307 12.881116 2.574649 17 C 5.474371 3.648646 4.513474 12.163111 2.547937 18 C 1.379079 6.024407 7.797638 6.865183 4.409377 19 C 6.841662 5.096134 4.852131 14.179748 3.864400 20 C 6.813955 4.638259 4.971094 13.519606 3.842238 21 C 6.044323 2.199956 1.323070 12.289602 3.533038 22 C 2.313779 6.500776 7.980591 7.767760 4.790611 23 C 7.379998 5.253561 5.109274 14.445721 4.328653 24 C 2.457557 6.733903 8.663150 5.389663 5.512869 25 C 6.438549 1.321957 1.355192 11.792768 4.084508 26 C 3.736118 7.966115 9.810777 4.832058 6.815434 27 C 2.838961 6.458596 8.562310 4.832808 5.542480 28 C 4.873434 8.811384 10.736106 3.509589 7.907698 29 C 4.221821 7.470342 9.604121 3.510035 6.835955 30 C 5.068741 8.591439 10.642946 2.595248 7.917773 31 C 6.470063 9.721507 11.788751 1.159850 9.238979 32 H 3.327570 4.962219 5.977731 10.938792 2.141285 33 H 2.956622 2.719337 4.199648 9.355064 2.163899 34 H 3.982537 3.304716 3.917121 10.984809 2.197618 35 H 2.805526 5.332085 7.108185 9.340496 2.828454 36 H 4.067330 5.510789 6.829384 11.086058 2.770595 37 H 3.275175 6.411342 7.882733 10.192598 3.500310 38 H 3.766686 1.994604 4.084585 9.642743 1.934844 39 H 5.244248 3.547481 4.833820 11.458557 2.711681 40 H 7.577566 5.917240 5.376553 15.022957 4.726180 41 H 7.553561 5.223922 5.575779 13.926149 4.711007 42 H 6.369204 3.227815 2.152166 12.885514 3.923753 43 H 3.356251 7.348801 8.727735 7.733248 5.806876 44 H 7.161080 2.101126 2.150001 11.992371 4.923689 45 H 4.091868 8.422009 10.119303 5.634162 7.123425 46 H 2.468161 5.647358 7.817646 5.650927 4.739421 47 H 5.836725 9.791042 11.655853 3.491666 8.895876 48 H 4.853981 7.556450 9.745103 3.492150 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.550160 0.000000 13 C 2.526501 2.528607 0.000000 14 C 1.532156 3.910316 3.077397 0.000000 15 C 1.507409 2.898313 3.870042 2.494941 0.000000 16 C 3.169240 3.087684 1.393787 3.844934 4.492032 17 C 3.564213 3.640360 1.394784 3.625005 4.910730 18 C 3.672452 4.405504 5.888522 4.292765 2.217621 19 C 4.449128 4.387829 2.448840 4.867380 5.831355 20 C 4.742044 4.799952 2.438366 4.687436 6.166547 21 C 4.828693 2.528599 3.454551 6.032133 5.411367 22 C 3.915620 4.546783 6.180213 4.770879 2.436452 23 C 5.075076 5.074815 2.792730 5.196378 6.528342 24 C 4.939851 5.515572 7.018592 5.350896 3.585460 25 C 5.612068 3.474529 4.081210 6.530167 6.171197 26 C 6.160226 6.693349 8.323899 6.589542 4.723033 27 C 5.222005 5.702702 7.005228 5.435289 4.124096 28 C 7.353222 7.806024 9.420776 7.673729 5.972466 29 C 6.583349 6.971902 8.273123 6.703232 5.508930 30 C 7.536210 7.928388 9.399827 7.724340 6.302018 31 C 8.916873 9.251638 10.701306 9.038174 7.719246 32 H 1.093527 2.823032 2.633628 2.150222 2.110410 33 H 2.842562 1.091696 3.462146 4.181582 2.623099 34 H 2.745697 1.089037 2.864503 4.224777 3.067100 35 H 2.166667 4.187887 3.544078 1.090470 2.753525 36 H 2.171167 4.245903 2.706623 1.092590 3.447274 37 H 2.163947 4.706165 4.019431 1.092500 2.726673 38 H 3.223932 2.422846 2.715480 3.777870 3.754079 39 H 3.749325 3.881761 2.129764 3.625130 4.935414 40 H 5.163234 5.067575 3.424255 5.650176 6.474688 41 H 5.622358 5.708551 3.422443 5.388099 7.022000 42 H 4.986244 2.864740 3.750419 6.271371 5.565314 43 H 4.950631 5.417649 7.179693 5.814291 3.496141 44 H 6.467579 4.457647 4.879331 7.253573 7.021495 45 H 6.340295 6.911049 8.605380 6.865639 4.847499 46 H 4.576520 5.057257 6.143619 4.716212 3.722101 47 H 8.289610 8.731369 10.412373 8.631442 6.866878 48 H 7.049560 7.372364 8.508698 7.055468 6.141675 16 17 18 19 20 16 C 0.000000 17 C 2.369845 0.000000 18 C 6.628937 6.795131 0.000000 19 C 1.383806 2.782872 7.990673 0.000000 20 C 2.755925 1.390651 8.133917 2.424365 0.000000 21 C 3.505055 4.149744 6.833146 4.225656 4.782627 22 C 6.653542 7.278769 1.367502 8.008684 8.548573 23 C 2.365058 2.384252 8.633960 1.386027 1.384972 24 C 7.898098 7.767574 1.475753 9.251772 9.140504 25 C 4.677746 4.176485 7.308628 5.289537 4.838650 26 C 9.121572 9.132006 2.510291 10.487118 10.499454 27 C 8.070116 7.525779 2.483520 9.376694 8.904001 28 C 10.310013 10.119930 3.780643 11.668289 11.500306 29 C 9.388314 8.690799 3.763166 10.676734 10.057448 30 C 10.431185 9.924608 4.269974 11.756155 11.302082 31 C 11.778643 11.143753 5.705349 13.088608 12.510786 32 H 2.753290 3.846634 4.310331 3.981831 4.816668 33 H 4.137903 4.472635 3.612933 5.461350 5.724858 34 H 2.924550 4.162723 4.689261 4.204576 5.160898 35 H 4.570796 3.833431 4.107211 5.593130 4.991290 36 H 3.385357 3.001061 5.355851 4.171755 3.851963 37 H 4.564387 4.627536 4.322634 5.532139 5.582165 38 H 3.997875 2.876647 4.909941 5.046514 4.190635 39 H 3.350266 1.082999 6.584839 3.865830 2.145954 40 H 2.151653 3.865241 8.645999 1.082422 3.409593 41 H 3.838949 2.163388 8.900670 3.399452 1.083098 42 H 3.405656 4.635293 7.083506 4.053390 5.148744 43 H 7.570508 8.315870 2.212136 8.915323 9.572742 44 H 5.562286 4.715654 8.035945 6.057164 5.268903 45 H 9.260174 9.533769 2.740655 10.626358 10.874070 46 H 7.292576 6.554425 2.671867 8.556887 7.924206 47 H 11.249755 11.155238 4.655355 12.615740 12.533386 48 H 9.713429 8.761195 4.630405 10.947932 10.095496 21 22 23 24 25 21 C 0.000000 22 C 6.882581 0.000000 23 C 4.792557 8.842226 0.000000 24 C 7.835546 2.538531 9.781580 0.000000 25 C 2.090643 7.713733 5.336138 8.010924 0.000000 26 C 8.957838 3.032569 11.088886 1.400350 9.210285 27 C 7.906512 3.763938 9.718534 1.400136 7.720310 28 C 9.987324 4.412832 12.186656 2.421565 10.027956 29 C 9.052787 4.947057 10.948424 2.421656 8.673656 30 C 10.031283 5.209321 12.124667 2.794416 9.785705 31 C 11.262629 6.620787 13.396129 4.229814 10.865330 32 H 4.832370 4.221912 4.844191 5.693657 5.970312 33 H 3.240486 3.838761 6.111337 4.607922 3.884144 34 H 2.645126 4.510674 5.149715 5.946618 4.135870 35 H 6.341055 4.878558 5.740120 4.914183 6.511369 36 H 6.019922 5.792386 4.341182 6.411014 6.493861 37 H 6.910183 4.658859 5.957491 5.393302 7.551168 38 H 3.706082 5.654372 5.090173 5.583379 3.186968 39 H 4.601529 7.258932 3.369678 7.386649 4.191457 40 H 4.713579 8.514022 2.161170 9.971593 6.017524 41 H 5.589338 9.418575 2.143882 9.810284 5.315653 42 H 1.080354 6.928893 4.874167 8.205316 3.149998 43 H 7.621401 1.079854 9.812225 2.943401 8.518154 44 H 3.134772 8.552069 5.898988 8.602454 1.080370 45 H 9.172258 2.745205 11.343266 2.161992 9.649500 46 H 7.220045 4.024999 8.803538 2.146111 6.915596 47 H 10.886016 5.076444 13.182603 3.404425 10.988704 48 H 9.322069 5.885471 11.089320 3.404737 8.705177 26 27 28 29 30 26 C 0.000000 27 C 2.413388 0.000000 28 C 1.385496 2.788253 0.000000 29 C 2.788135 1.385975 2.425538 0.000000 30 C 2.408232 2.408233 1.399775 1.399184 0.000000 31 C 3.720245 3.720986 2.454091 2.454600 1.435399 32 H 6.805144 6.146323 8.074290 7.524818 8.390076 33 H 5.746300 4.819006 6.819729 6.056182 6.953555 34 H 7.010983 6.352901 8.217648 7.662073 8.505436 35 H 6.210681 4.752651 7.160621 5.933364 7.042740 36 H 7.670439 6.415275 8.737872 7.653637 8.732049 37 H 6.496457 5.648479 7.609501 6.895443 7.785056 38 H 6.941228 5.172002 7.781419 6.246805 7.481077 39 H 8.779520 6.966909 9.659713 8.039310 9.332114 40 H 11.148966 10.204074 12.378871 11.531354 12.555404 41 H 11.192069 9.446380 12.120214 10.521269 11.816592 42 H 9.259464 8.442319 10.371361 9.646442 10.548086 43 H 2.930272 4.300552 4.259346 5.301464 5.284940 44 H 9.805299 8.161557 10.515579 8.995709 10.146603 45 H 1.084360 3.401869 2.131896 3.872332 3.385259 46 H 3.391812 1.083502 3.871695 2.146735 3.393968 47 H 2.147060 3.872234 1.084000 3.407363 2.157059 48 H 3.872213 2.147811 3.407341 1.084087 2.156273 31 32 33 34 35 31 C 0.000000 32 H 9.796761 0.000000 33 H 8.267515 3.315095 0.000000 34 H 9.869522 2.595881 1.778641 0.000000 35 H 8.291979 3.058460 4.276811 4.728055 0.000000 36 H 10.019350 2.493972 4.741975 4.533062 1.776052 37 H 9.103870 2.475401 4.896856 4.857226 1.774482 38 H 8.647460 4.035047 2.568102 3.478153 3.477014 39 H 10.482338 4.300606 4.507922 4.618999 3.514116 40 H 13.914550 4.513580 6.141520 4.679655 6.470303 41 H 12.961770 5.791779 6.572360 6.161171 5.545766 42 H 11.827808 4.755487 3.634560 2.541696 6.739903 43 H 6.625188 5.157555 4.669826 5.285072 5.936650 44 H 11.130899 6.907447 4.774155 5.187517 7.118701 45 H 4.583938 6.831163 6.001339 7.063451 6.645761 46 H 4.598500 5.584247 4.276163 5.819692 3.946173 47 H 2.675134 8.949382 7.733996 9.075229 8.162385 48 H 2.675701 8.055962 6.507914 8.166382 6.176363 36 37 38 39 40 36 H 0.000000 37 H 1.772611 0.000000 38 H 3.976268 4.813228 0.000000 39 H 3.140168 4.682053 2.398849 0.000000 40 H 4.982450 6.188654 6.023411 4.948174 0.000000 41 H 4.513757 6.281015 4.738533 2.495071 4.297468 42 H 6.246661 7.042517 4.523081 5.258065 4.309360 43 H 6.831278 5.625725 6.642856 8.316947 9.353242 44 H 7.181122 8.307389 3.711210 4.566965 6.815846 45 H 7.953577 6.662795 7.493623 9.291886 11.200453 46 H 5.619235 5.088475 4.215176 5.939625 9.436532 47 H 9.707774 8.497921 8.827290 10.720778 13.289106 48 H 7.921296 7.340256 6.302599 8.004298 11.859826 41 42 43 44 45 41 H 0.000000 42 H 6.045930 0.000000 43 H 10.461777 7.599692 0.000000 44 H 5.546737 4.165727 9.359474 0.000000 45 H 11.636256 9.351841 2.294677 10.326124 0.000000 46 H 8.422635 7.824708 4.766484 7.327144 4.294321 47 H 13.173575 11.223544 4.716428 11.486337 2.455484 48 H 10.456448 10.009278 6.317694 8.904196 4.956380 46 47 48 46 H 0.000000 47 H 4.955682 0.000000 48 H 2.479244 4.302101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833649 0.0627684 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195853189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774512263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000007 0.000105 -0.000051 Rot= 1.000000 0.000006 -0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3449 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3341 2932. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363445 A.U. after 7 cycles NFock= 7 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 0.000015611 -0.000002254 0.000043565 2 9 0.000010180 0.000003467 -0.000006988 3 9 0.000007690 -0.000001931 -0.000002673 4 8 0.000001896 -0.000031184 -0.000007925 5 7 -0.000006401 -0.000030000 -0.000064611 6 7 0.000002733 0.000003847 -0.000051694 7 7 0.000021135 -0.000004661 0.000041703 8 7 -0.000087169 0.000049537 0.000017439 9 7 0.000058676 0.000005299 0.000007880 10 6 0.000020882 0.000026463 -0.000031610 11 6 -0.000007150 -0.000023754 0.000017452 12 6 0.000010981 -0.000011934 0.000025203 13 6 0.000003920 -0.000010920 0.000064663 14 6 0.000000411 0.000009770 0.000012557 15 6 -0.000002739 0.000011702 -0.000033955 16 6 0.000000349 0.000008362 -0.000030711 17 6 -0.000020637 -0.000008347 -0.000025168 18 6 0.000010769 -0.000012026 0.000009257 19 6 0.000009641 -0.000006800 0.000012007 20 6 0.000027000 0.000017264 -0.000010479 21 6 0.000031998 0.000058696 -0.000003195 22 6 -0.000023792 -0.000003177 -0.000009999 23 6 -0.000027214 0.000001235 0.000014458 24 6 -0.000020077 0.000019700 0.000005892 25 6 0.000011799 -0.000042486 0.000033862 26 6 -0.000005018 -0.000029389 0.000029975 27 6 0.000006082 -0.000002273 0.000007773 28 6 0.000044258 0.000009193 0.000000014 29 6 -0.000012219 0.000022340 -0.000047217 30 6 0.000022101 -0.000017410 0.000046341 31 6 -0.000096894 0.000001285 -0.000031840 32 1 -0.000010004 0.000016017 -0.000015140 33 1 -0.000006488 -0.000002663 0.000008618 34 1 0.000002079 -0.000011257 0.000007335 35 1 0.000004263 0.000001442 -0.000016034 36 1 0.000007021 0.000002456 0.000001615 37 1 -0.000001007 0.000003775 0.000000218 38 1 0.000002516 0.000002384 0.000007333 39 1 -0.000010538 0.000000895 -0.000003220 40 1 -0.000001920 -0.000000598 0.000001494 41 1 0.000000195 0.000002923 -0.000003105 42 1 0.000011943 -0.000015509 -0.000012265 43 1 -0.000002463 -0.000005020 0.000000280 44 1 0.000000801 -0.000004981 0.000010936 45 1 0.000001604 0.000002188 -0.000020142 46 1 0.000004076 0.000003877 -0.000002527 47 1 -0.000007790 -0.000003664 -0.000002001 48 1 -0.000003090 -0.000001878 0.000004631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096894 RMS 0.000022664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075160 RMS 0.000014278 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= -2.27D-07 DEPred=-3.72D-07 R= 6.10D-01 Trust test= 6.10D-01 RLast= 5.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00354 0.00525 0.00677 0.00743 Eigenvalues --- 0.00958 0.01086 0.01249 0.01495 0.01575 Eigenvalues --- 0.01614 0.01722 0.01776 0.01816 0.02007 Eigenvalues --- 0.02091 0.02104 0.02154 0.02160 0.02177 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 0.02406 0.02448 0.02501 0.02550 Eigenvalues --- 0.02697 0.02750 0.03801 0.04902 0.05034 Eigenvalues --- 0.05417 0.05617 0.05684 0.05833 0.06077 Eigenvalues --- 0.06647 0.07456 0.07973 0.09257 0.12728 Eigenvalues --- 0.14742 0.15888 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16027 0.16066 0.16150 0.16172 0.16999 Eigenvalues --- 0.17470 0.19078 0.20145 0.22001 0.22325 Eigenvalues --- 0.22549 0.22886 0.23251 0.23553 0.24108 Eigenvalues --- 0.24155 0.24459 0.24888 0.24958 0.24999 Eigenvalues --- 0.25120 0.25145 0.25383 0.25795 0.26689 Eigenvalues --- 0.27414 0.28330 0.28785 0.29045 0.29575 Eigenvalues --- 0.31243 0.31781 0.32880 0.33660 0.34489 Eigenvalues --- 0.34528 0.34576 0.34621 0.34915 0.35186 Eigenvalues --- 0.35343 0.35475 0.35490 0.35555 0.35624 Eigenvalues --- 0.35640 0.35721 0.35787 0.35963 0.36042 Eigenvalues --- 0.36447 0.39190 0.40289 0.41959 0.42545 Eigenvalues --- 0.43105 0.43503 0.44727 0.45930 0.46269 Eigenvalues --- 0.46752 0.47052 0.47614 0.47706 0.47854 Eigenvalues --- 0.48151 0.48209 0.48790 0.49591 0.52665 Eigenvalues --- 0.53157 0.53458 0.54912 0.56290 0.60605 Eigenvalues --- 0.61652 0.65427 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.46280974D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91234 0.24904 0.10364 -0.13724 -0.08890 RFO-DIIS coefs: -0.05543 0.01606 0.00001 0.00049 Iteration 1 RMS(Cart)= 0.00082157 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29854 0.00003 -0.00006 0.00009 0.00003 3.29857 R2 3.24276 -0.00002 0.00008 -0.00009 -0.00001 3.24275 R3 2.55628 -0.00000 0.00001 -0.00002 -0.00001 2.55627 R4 2.53344 -0.00001 -0.00004 0.00002 -0.00002 2.53342 R5 2.65735 -0.00001 0.00003 -0.00003 -0.00000 2.65735 R6 1.83762 -0.00000 0.00002 -0.00001 0.00001 1.83762 R7 2.55754 -0.00006 0.00008 -0.00014 -0.00005 2.55749 R8 2.73882 0.00002 -0.00000 0.00002 0.00002 2.73884 R9 2.53379 0.00003 -0.00002 0.00005 0.00002 2.53381 R10 2.45087 0.00002 -0.00003 0.00005 0.00002 2.45088 R11 2.60608 0.00002 -0.00005 0.00005 -0.00000 2.60608 R12 2.49814 0.00001 -0.00000 0.00002 0.00001 2.49815 R13 2.50024 0.00001 -0.00001 0.00000 -0.00001 2.50023 R14 2.56094 0.00001 -0.00006 0.00006 -0.00000 2.56094 R15 2.19180 0.00005 -0.00003 0.00004 0.00001 2.19181 R16 2.94516 -0.00002 0.00008 -0.00011 -0.00004 2.94513 R17 2.92709 0.00002 -0.00002 0.00006 0.00004 2.92713 R18 2.90267 -0.00000 -0.00005 0.00008 0.00003 2.90270 R19 2.89536 -0.00001 0.00003 -0.00002 0.00000 2.89536 R20 2.84859 -0.00002 0.00004 -0.00006 -0.00001 2.84858 R21 2.06647 -0.00001 0.00004 -0.00006 -0.00002 2.06645 R22 2.06301 -0.00001 0.00001 -0.00001 -0.00000 2.06300 R23 2.05798 0.00001 0.00001 -0.00001 0.00000 2.05798 R24 2.63388 -0.00003 -0.00000 -0.00000 -0.00000 2.63387 R25 2.63576 0.00003 -0.00005 0.00007 0.00002 2.63578 R26 2.06069 0.00001 -0.00003 0.00004 0.00001 2.06070 R27 2.06470 -0.00001 0.00002 -0.00003 -0.00001 2.06468 R28 2.06453 -0.00000 0.00001 -0.00001 -0.00001 2.06452 R29 2.61501 -0.00000 -0.00001 -0.00001 -0.00002 2.61499 R30 2.62795 -0.00001 0.00002 -0.00003 -0.00000 2.62794 R31 2.04657 -0.00000 0.00000 -0.00001 -0.00000 2.04657 R32 2.58420 0.00000 -0.00000 0.00001 0.00000 2.58421 R33 2.78877 -0.00001 0.00001 -0.00001 0.00000 2.78877 R34 2.61921 0.00001 0.00002 0.00001 0.00003 2.61924 R35 2.04548 0.00000 -0.00000 0.00001 0.00001 2.04549 R36 2.61722 0.00002 -0.00003 0.00004 0.00001 2.61723 R37 2.04676 0.00000 -0.00001 0.00001 0.00001 2.04677 R38 2.04157 -0.00001 0.00002 -0.00004 -0.00002 2.04156 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64628 0.00002 -0.00005 0.00006 0.00002 2.64630 R41 2.64587 0.00000 -0.00002 0.00004 0.00003 2.64590 R42 2.04160 -0.00001 0.00002 -0.00003 -0.00001 2.04159 R43 2.61821 0.00002 -0.00002 0.00003 0.00000 2.61821 R44 2.04914 -0.00002 0.00004 -0.00006 -0.00002 2.04913 R45 2.61911 -0.00001 0.00001 -0.00003 -0.00002 2.61909 R46 2.04752 -0.00000 0.00001 -0.00002 -0.00001 2.04752 R47 2.64519 0.00001 -0.00001 0.00004 0.00002 2.64521 R48 2.04846 -0.00001 0.00001 -0.00002 -0.00000 2.04846 R49 2.64407 0.00002 -0.00003 0.00005 0.00002 2.64410 R50 2.04863 -0.00001 0.00001 -0.00001 0.00000 2.04863 R51 2.71251 -0.00002 0.00004 -0.00007 -0.00003 2.71248 A1 1.56159 -0.00001 0.00003 -0.00005 -0.00002 1.56157 A2 1.87554 -0.00001 0.00007 -0.00015 -0.00009 1.87545 A3 2.09723 0.00002 0.00008 0.00001 0.00008 2.09732 A4 1.91080 -0.00001 -0.00005 0.00004 -0.00001 1.91079 A5 2.26800 -0.00000 0.00000 0.00000 0.00001 2.26800 A6 1.95293 -0.00003 0.00007 -0.00012 -0.00005 1.95288 A7 1.79189 -0.00001 0.00016 -0.00021 -0.00005 1.79184 A8 1.79112 -0.00007 0.00025 -0.00037 -0.00012 1.79101 A9 1.87536 -0.00001 0.00012 -0.00015 -0.00003 1.87534 A10 1.90142 0.00003 -0.00001 0.00012 0.00012 1.90154 A11 1.92948 0.00000 0.00005 0.00004 0.00009 1.92957 A12 1.92511 -0.00002 0.00009 -0.00022 -0.00012 1.92499 A13 1.91040 0.00000 -0.00012 0.00005 -0.00007 1.91033 A14 1.92159 -0.00001 -0.00013 0.00015 0.00002 1.92161 A15 1.94453 0.00002 -0.00005 0.00009 0.00004 1.94457 A16 1.96023 -0.00001 0.00012 -0.00017 -0.00005 1.96018 A17 1.85641 -0.00001 0.00004 -0.00011 -0.00007 1.85634 A18 1.92565 -0.00001 0.00003 -0.00004 -0.00001 1.92564 A19 1.89900 0.00000 -0.00004 0.00009 0.00004 1.89905 A20 1.87444 0.00001 -0.00011 0.00015 0.00004 1.87448 A21 1.93236 0.00003 0.00004 0.00004 0.00007 1.93244 A22 1.89707 -0.00001 0.00008 -0.00003 0.00005 1.89712 A23 1.87814 -0.00001 -0.00009 0.00003 -0.00005 1.87809 A24 1.89939 0.00000 -0.00005 0.00007 0.00002 1.89941 A25 1.94853 -0.00002 -0.00003 -0.00003 -0.00006 1.94847 A26 1.90759 0.00000 0.00005 -0.00008 -0.00003 1.90756 A27 2.14530 -0.00002 -0.00012 0.00009 -0.00003 2.14527 A28 2.10650 0.00003 0.00007 -0.00003 0.00004 2.10654 A29 2.03137 -0.00001 0.00005 -0.00006 -0.00001 2.03136 A30 1.92463 0.00001 -0.00013 0.00015 0.00003 1.92465 A31 1.92865 -0.00000 0.00001 -0.00002 -0.00001 1.92864 A32 1.91878 -0.00001 0.00004 -0.00007 -0.00003 1.91875 A33 1.90050 -0.00000 0.00003 -0.00003 0.00000 1.90050 A34 1.89814 -0.00000 0.00002 -0.00001 0.00002 1.89816 A35 1.89251 0.00000 0.00002 -0.00003 -0.00000 1.89250 A36 1.98567 0.00002 -0.00004 0.00008 0.00003 1.98570 A37 2.11374 -0.00002 0.00005 -0.00007 -0.00002 2.11373 A38 2.18374 0.00000 -0.00001 -0.00001 -0.00002 2.18373 A39 2.08233 -0.00002 -0.00002 0.00000 -0.00002 2.08231 A40 2.04219 0.00001 0.00007 -0.00006 0.00001 2.04219 A41 2.15865 0.00002 -0.00005 0.00006 0.00001 2.15866 A42 2.13252 -0.00000 -0.00002 0.00003 0.00001 2.13253 A43 2.05921 0.00001 -0.00005 0.00005 0.00001 2.05922 A44 2.09143 -0.00001 0.00007 -0.00008 -0.00001 2.09142 A45 2.00351 0.00001 -0.00000 0.00003 0.00003 2.00354 A46 2.07316 -0.00001 0.00000 0.00001 0.00001 2.07318 A47 2.20643 -0.00001 0.00000 -0.00005 -0.00004 2.20638 A48 2.04672 -0.00001 0.00003 -0.00002 0.00000 2.04673 A49 2.11190 0.00000 0.00001 0.00001 0.00002 2.11192 A50 2.12456 0.00000 -0.00004 0.00002 -0.00002 2.12454 A51 2.06661 -0.00000 0.00001 -0.00001 -0.00000 2.06661 A52 2.12028 -0.00000 0.00002 -0.00002 0.00000 2.12028 A53 2.09629 0.00000 -0.00003 0.00003 0.00000 2.09629 A54 1.92784 0.00005 -0.00012 0.00020 0.00008 1.92792 A55 2.14152 -0.00004 0.00012 -0.00018 -0.00006 2.14146 A56 2.21381 -0.00001 -0.00000 -0.00001 -0.00002 2.21379 A57 1.92105 0.00002 -0.00005 0.00006 0.00001 1.92106 A58 2.11110 -0.00001 0.00010 -0.00008 0.00002 2.11112 A59 2.25094 -0.00000 -0.00004 0.00002 -0.00003 2.25091 A60 2.06836 0.00001 -0.00002 0.00002 0.00000 2.06836 A61 2.08434 -0.00000 0.00003 -0.00002 0.00001 2.08435 A62 2.13048 -0.00001 -0.00001 0.00001 -0.00001 2.13048 A63 2.12148 0.00000 -0.00000 -0.00002 -0.00002 2.12145 A64 2.08419 -0.00001 -0.00001 0.00000 -0.00001 2.08418 A65 2.07751 0.00001 0.00001 0.00002 0.00003 2.07755 A66 2.00298 0.00005 -0.00025 0.00035 0.00011 2.00309 A67 2.12366 -0.00002 0.00012 -0.00019 -0.00007 2.12359 A68 2.15653 -0.00002 0.00013 -0.00016 -0.00004 2.15650 A69 2.10730 -0.00001 -0.00000 -0.00002 -0.00002 2.10728 A70 2.10160 0.00000 -0.00005 0.00004 -0.00001 2.10159 A71 2.07421 0.00000 0.00005 -0.00003 0.00003 2.07423 A72 2.10710 0.00001 -0.00005 0.00004 -0.00000 2.10710 A73 2.07712 0.00000 -0.00005 0.00005 0.00001 2.07713 A74 2.09896 -0.00001 0.00009 -0.00009 -0.00000 2.09896 A75 2.08882 -0.00001 0.00005 -0.00007 -0.00003 2.08879 A76 2.09953 0.00000 0.00003 -0.00003 0.00001 2.09953 A77 2.09482 0.00001 -0.00008 0.00010 0.00002 2.09484 A78 2.08896 -0.00002 0.00007 -0.00010 -0.00003 2.08892 A79 2.09994 0.00001 0.00000 0.00001 0.00001 2.09995 A80 2.09429 0.00001 -0.00007 0.00010 0.00003 2.09431 A81 2.09664 0.00002 -0.00008 0.00013 0.00005 2.09669 A82 2.09255 0.00000 0.00003 -0.00006 -0.00002 2.09253 A83 2.09399 -0.00003 0.00004 -0.00007 -0.00003 2.09396 A84 3.14208 -0.00008 -0.00044 -0.00044 -0.00088 3.14119 A85 3.14090 0.00000 -0.00004 0.00015 0.00011 3.14101 D1 0.00690 -0.00000 0.00003 -0.00015 -0.00012 0.00678 D2 3.14025 -0.00000 -0.00002 -0.00008 -0.00009 3.14016 D3 -0.00545 0.00000 0.00009 -0.00001 0.00009 -0.00536 D4 3.12278 0.00000 -0.00004 0.00002 -0.00002 3.12276 D5 -2.84019 0.00001 -0.00070 0.00030 -0.00040 -2.84059 D6 -0.75454 -0.00001 -0.00052 0.00002 -0.00050 -0.75504 D7 1.35924 0.00001 -0.00065 0.00030 -0.00035 1.35889 D8 3.03629 -0.00000 0.00025 -0.00000 0.00024 3.03653 D9 0.01061 -0.00001 -0.00000 -0.00036 -0.00036 0.01025 D10 -1.02892 -0.00001 0.00048 -0.00044 0.00004 -1.02888 D11 1.05650 -0.00000 0.00049 -0.00036 0.00014 1.05664 D12 3.12046 -0.00001 0.00055 -0.00045 0.00010 3.12057 D13 1.96997 -0.00000 0.00078 -0.00000 0.00078 1.97075 D14 -2.22779 0.00001 0.00080 0.00008 0.00088 -2.22691 D15 -0.16383 0.00000 0.00085 -0.00001 0.00084 -0.16299 D16 -0.01688 0.00001 0.00001 0.00041 0.00043 -0.01646 D17 3.13122 0.00000 -0.00002 0.00009 0.00007 3.13129 D18 -3.02767 0.00000 -0.00027 0.00001 -0.00026 -3.02793 D19 0.12043 -0.00001 -0.00030 -0.00031 -0.00062 0.11981 D20 -0.00625 0.00000 -0.00014 0.00026 0.00011 -0.00613 D21 -3.13922 0.00000 -0.00010 0.00018 0.00009 -3.13913 D22 0.00191 0.00000 0.00022 -0.00027 -0.00004 0.00187 D23 -3.12681 0.00000 0.00010 -0.00006 0.00004 -3.12676 D24 -0.00121 0.00001 -0.00001 0.00020 0.00019 -0.00103 D25 3.13497 0.00000 -0.00000 0.00016 0.00016 3.13513 D26 0.01492 -0.00001 -0.00001 -0.00027 -0.00029 0.01463 D27 -3.13351 0.00000 0.00002 0.00007 0.00009 -3.13343 D28 -0.00847 0.00000 0.00001 0.00004 0.00006 -0.00842 D29 3.13864 0.00000 0.00001 0.00008 0.00009 3.13873 D30 -0.91657 0.00001 0.00017 0.00005 0.00022 -0.91635 D31 1.25388 0.00000 0.00026 -0.00006 0.00020 1.25408 D32 -2.98349 0.00001 0.00022 -0.00004 0.00018 -2.98331 D33 -2.98702 -0.00001 0.00005 0.00011 0.00016 -2.98686 D34 -0.81657 -0.00001 0.00014 0.00001 0.00015 -0.81642 D35 1.22925 -0.00001 0.00010 0.00003 0.00013 1.22938 D36 1.17935 0.00001 0.00023 0.00004 0.00027 1.17961 D37 -2.93338 0.00001 0.00032 -0.00007 0.00025 -2.93313 D38 -0.88757 0.00001 0.00028 -0.00005 0.00023 -0.88734 D39 1.23213 0.00001 0.00013 0.00015 0.00029 1.23241 D40 -0.85189 0.00000 0.00004 0.00013 0.00017 -0.85173 D41 -2.95893 0.00001 0.00003 0.00020 0.00023 -2.95870 D42 -2.99661 0.00001 0.00033 -0.00008 0.00025 -2.99636 D43 1.20256 -0.00000 0.00023 -0.00010 0.00013 1.20269 D44 -0.90448 0.00001 0.00022 -0.00003 0.00019 -0.90429 D45 -0.88647 -0.00001 0.00016 -0.00007 0.00009 -0.88637 D46 -2.97049 -0.00001 0.00006 -0.00009 -0.00003 -2.97051 D47 1.20566 -0.00001 0.00005 -0.00002 0.00004 1.20570 D48 -3.06763 -0.00001 0.00045 -0.00015 0.00030 -3.06733 D49 0.06820 -0.00001 0.00046 -0.00008 0.00037 0.06857 D50 1.15308 -0.00001 0.00035 -0.00003 0.00032 1.15341 D51 -1.99428 -0.00000 0.00035 0.00004 0.00040 -1.99388 D52 -0.96586 0.00002 0.00039 0.00012 0.00051 -0.96535 D53 2.16996 0.00003 0.00040 0.00019 0.00058 2.17055 D54 1.11867 -0.00000 0.00028 -0.00019 0.00009 1.11876 D55 -0.98338 -0.00000 0.00031 -0.00024 0.00007 -0.98331 D56 -3.07173 -0.00000 0.00025 -0.00015 0.00010 -3.07162 D57 -1.07112 0.00001 0.00013 -0.00001 0.00013 -1.07100 D58 3.11001 0.00000 0.00017 -0.00006 0.00011 3.11012 D59 1.02167 0.00001 0.00011 0.00004 0.00014 1.02181 D60 -3.12333 -0.00001 0.00027 -0.00022 0.00005 -3.12327 D61 1.05781 -0.00001 0.00031 -0.00027 0.00004 1.05785 D62 -1.03054 -0.00000 0.00024 -0.00017 0.00007 -1.03047 D63 1.93005 -0.00001 0.00019 -0.00007 0.00013 1.93018 D64 -1.22076 -0.00001 0.00015 0.00001 0.00016 -1.22061 D65 -2.17227 0.00000 0.00024 -0.00010 0.00014 -2.17213 D66 0.96010 0.00000 0.00019 -0.00002 0.00017 0.96028 D67 -0.10498 0.00001 0.00014 0.00007 0.00022 -0.10476 D68 3.02739 0.00001 0.00010 0.00015 0.00025 3.02764 D69 -0.00370 0.00000 -0.00006 0.00008 0.00002 -0.00369 D70 3.13147 0.00000 -0.00002 0.00006 0.00004 3.13151 D71 -3.13976 0.00000 -0.00007 0.00001 -0.00006 -3.13981 D72 -0.00459 0.00000 -0.00002 -0.00001 -0.00003 -0.00461 D73 -3.13353 -0.00000 -0.00004 0.00002 -0.00002 -3.13355 D74 0.01570 -0.00000 0.00001 -0.00005 -0.00004 0.01566 D75 0.00266 0.00000 -0.00004 0.00009 0.00005 0.00271 D76 -3.13130 0.00000 0.00002 0.00002 0.00003 -3.13126 D77 3.13830 -0.00000 0.00009 -0.00007 0.00002 3.13832 D78 -0.00170 -0.00000 0.00006 -0.00004 0.00002 -0.00168 D79 0.00299 -0.00000 0.00004 -0.00005 -0.00001 0.00298 D80 -3.13700 -0.00000 0.00002 -0.00003 -0.00001 -3.13701 D81 0.00067 -0.00000 0.00007 -0.00011 -0.00004 0.00063 D82 -3.14091 0.00000 -0.00002 0.00002 0.00001 -3.14090 D83 3.13448 -0.00000 0.00001 -0.00003 -0.00002 3.13447 D84 -0.00709 0.00000 -0.00007 0.00010 0.00003 -0.00706 D85 0.00329 -0.00000 -0.00020 0.00015 -0.00005 0.00324 D86 -3.12357 0.00000 -0.00004 0.00012 0.00008 -3.12350 D87 3.13085 -0.00000 -0.00006 -0.00008 -0.00014 3.13072 D88 0.00400 -0.00000 0.00009 -0.00011 -0.00002 0.00398 D89 -2.93288 0.00001 0.00060 0.00039 0.00099 -2.93189 D90 0.21061 0.00001 0.00075 0.00014 0.00089 0.21150 D91 0.22324 0.00001 0.00046 0.00062 0.00108 0.22432 D92 -2.91646 0.00001 0.00061 0.00037 0.00098 -2.91547 D93 -3.14130 -0.00000 0.00007 -0.00012 -0.00005 -3.14136 D94 0.00067 0.00000 -0.00001 0.00004 0.00003 0.00070 D95 -0.00132 -0.00000 0.00010 -0.00015 -0.00005 -0.00137 D96 3.14066 -0.00000 0.00002 0.00001 0.00002 3.14068 D97 3.13956 0.00000 -0.00013 0.00020 0.00008 3.13963 D98 -0.00242 0.00000 -0.00004 0.00004 -0.00000 -0.00242 D99 -0.00205 0.00000 -0.00004 0.00007 0.00003 -0.00202 D100 3.13916 -0.00000 0.00004 -0.00009 -0.00005 3.13911 D101 -3.13041 -0.00000 0.00015 -0.00016 -0.00001 -3.13042 D102 0.02439 -0.00000 0.00018 -0.00015 0.00004 0.02443 D103 0.00930 0.00000 0.00000 0.00008 0.00009 0.00938 D104 -3.11909 0.00000 0.00003 0.00010 0.00014 -3.11895 D105 3.13242 0.00000 -0.00015 0.00018 0.00003 3.13245 D106 -0.00692 0.00000 -0.00017 0.00019 0.00003 -0.00690 D107 -0.00732 -0.00000 -0.00001 -0.00006 -0.00007 -0.00739 D108 3.13652 -0.00000 -0.00002 -0.00005 -0.00007 3.13645 D109 -0.00499 -0.00000 0.00002 -0.00006 -0.00005 -0.00504 D110 -3.14006 0.00000 -0.00001 0.00002 0.00001 -3.14005 D111 3.12360 -0.00000 -0.00002 -0.00008 -0.00010 3.12350 D112 -0.01147 -0.00000 -0.00004 -0.00000 -0.00004 -0.01151 D113 0.00107 0.00000 -0.00000 0.00002 0.00001 0.00109 D114 -3.13858 -0.00000 0.00004 -0.00003 0.00000 -3.13857 D115 3.14039 0.00000 0.00001 0.00001 0.00002 3.14041 D116 0.00075 -0.00000 0.00005 -0.00004 0.00000 0.00075 D117 -0.00140 0.00000 -0.00003 0.00002 -0.00001 -0.00141 D118 -3.14019 0.00000 -0.00006 0.00008 0.00002 -3.14017 D119 3.13369 -0.00000 -0.00000 -0.00006 -0.00006 3.13363 D120 -0.00510 -0.00000 -0.00003 -0.00000 -0.00004 -0.00514 D121 0.00334 0.00000 0.00002 0.00000 0.00002 0.00337 D122 -3.14105 -0.00000 0.00005 -0.00005 -0.00000 -3.14106 D123 -3.14019 0.00000 -0.00002 0.00005 0.00004 -3.14015 D124 -0.00140 -0.00000 0.00001 -0.00000 0.00001 -0.00139 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.004130 0.000006 NO RMS Displacement 0.000822 0.000004 NO Predicted change in Energy=-1.465189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760002 -1.707876 2.594988 2 9 0 -3.549810 -0.987082 1.769899 3 9 0 -6.992821 -0.952692 -1.394740 4 8 0 -0.814786 0.233172 -1.268937 5 7 0 -2.113743 2.017887 0.700682 6 7 0 1.554328 -1.054989 0.250447 7 7 0 -1.845800 2.725077 -0.421674 8 7 0 -3.653994 3.570601 0.627505 9 7 0 8.628235 0.998362 -1.668358 10 6 0 -1.513012 -0.223907 -0.137135 11 6 0 -0.879378 -1.583691 0.285238 12 6 0 -1.361802 0.815827 1.001020 13 6 0 -2.998500 -0.432464 -0.467679 14 6 0 -0.817598 -2.561887 -0.892397 15 6 0 0.487968 -1.412593 0.896261 16 6 0 -3.943169 -0.798872 0.489392 17 6 0 -3.470766 -0.252375 -1.767673 18 6 0 2.656859 -0.986808 1.076057 19 6 0 -5.286690 -0.979718 0.211663 20 6 0 -4.810339 -0.423656 -2.099502 21 6 0 -3.197792 2.528173 1.302581 22 6 0 2.414584 -1.304916 2.383795 23 6 0 -5.696336 -0.784348 -1.097966 24 6 0 3.951539 -0.574668 0.500045 25 6 0 -2.796426 3.643714 -0.419287 26 6 0 5.149354 -0.720594 1.210645 27 6 0 3.987349 -0.022336 -0.786062 28 6 0 6.353988 -0.315797 0.658737 29 6 0 5.186832 0.383951 -1.349150 30 6 0 6.375876 0.239864 -0.625850 31 6 0 7.621532 0.659177 -1.202773 32 1 0 -1.532311 -2.001376 1.056600 33 1 0 -0.306868 1.078599 1.100318 34 1 0 -1.726878 0.427570 1.950746 35 1 0 -0.156560 -2.176589 -1.669388 36 1 0 -1.812812 -2.712556 -1.317349 37 1 0 -0.436420 -3.528299 -0.554315 38 1 0 -1.008731 1.180873 -1.368272 39 1 0 -2.756896 0.023093 -2.534087 40 1 0 -5.984087 -1.260780 0.990308 41 1 0 -5.164666 -0.281432 -3.113078 42 1 0 -3.606013 2.118220 2.214962 43 1 0 3.099115 -1.312395 3.218928 44 1 0 -2.865681 4.390384 -1.197022 45 1 0 5.150155 -1.164868 2.199805 46 1 0 3.060930 0.085938 -1.337419 47 1 0 7.277125 -0.433441 1.214642 48 1 0 5.206513 0.813342 -2.344380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446886 0.000000 3 F 8.751828 4.676585 0.000000 4 O 4.601907 4.266602 6.292075 0.000000 5 N 5.072290 3.497907 6.084450 2.958360 0.000000 6 N 2.560095 5.325933 8.704645 3.095252 4.806248 7 N 5.961673 4.635382 6.400364 2.826736 1.353364 8 N 7.156583 4.699828 5.974731 4.774519 2.188298 9 N 9.349275 12.808918 15.744804 9.482389 11.047256 10 C 3.851397 2.892707 5.669303 1.406207 2.467480 11 C 2.835126 3.113096 6.371394 2.391782 3.829832 12 C 3.662222 2.937521 6.369906 2.406537 1.449334 13 C 5.013277 2.370295 4.133361 2.419441 2.855185 14 C 3.921736 4.127083 6.401190 2.820309 5.019186 15 C 1.745528 4.153065 7.837244 3.015592 4.309912 16 C 5.232556 1.352720 3.588034 3.734115 3.365350 17 C 6.249056 3.613925 3.610317 2.745674 3.617786 18 C 2.534789 6.245330 9.961040 4.363447 5.650464 19 C 6.540102 2.333432 2.343532 4.864278 4.392308 20 C 7.397037 4.108363 2.353677 4.133485 4.590620 21 C 5.939577 3.563611 5.813278 4.190281 1.340835 22 C 1.715989 6.004322 10.143996 5.112436 5.863415 23 C 7.495007 3.587942 1.340629 4.989400 4.891077 24 C 3.982318 7.619242 11.113600 5.147791 6.599185 25 C 7.097433 5.177295 6.299855 4.034922 2.088947 26 C 4.707180 8.721195 12.420721 6.529086 7.778941 27 C 4.968733 8.017009 11.036312 4.833110 6.602745 28 C 6.081088 9.988519 13.518865 7.443697 8.783525 29 C 6.287193 9.377479 12.252862 6.004048 7.756930 30 C 6.760586 10.284174 13.443788 7.219365 8.774661 31 C 8.191857 11.676721 14.704226 8.447326 10.012233 32 H 2.776235 2.368099 6.076675 3.303963 4.076668 33 H 3.337169 3.902826 7.419799 2.566339 2.075276 34 H 3.340622 2.314525 6.389644 3.352023 2.059474 35 H 4.386876 4.975717 6.950382 2.529934 5.200137 36 H 4.789064 3.940244 5.471344 3.110581 5.151709 37 H 3.829292 4.642516 7.094115 3.847403 5.928627 38 H 5.213513 4.583145 6.353119 0.972429 2.490424 39 H 6.455404 4.491487 4.493698 2.327344 3.854423 40 H 6.946771 2.570676 2.607857 5.835902 5.080660 41 H 8.349758 5.191258 2.597195 4.752592 5.398126 42 H 5.817690 3.137537 5.825025 4.845813 2.128376 43 H 2.452989 6.812762 11.102364 6.152100 6.678790 44 H 8.044483 6.179627 6.754320 4.636136 3.129765 45 H 4.441224 8.712395 12.665608 7.040398 8.071029 46 H 4.896516 7.382999 10.107420 3.879117 5.887574 47 H 6.782509 10.855291 14.515849 8.490676 9.719134 48 H 7.108119 9.840833 12.363027 6.144039 8.019319 6 7 8 9 10 6 N 0.000000 7 N 5.128501 0.000000 8 N 6.976021 2.255051 0.000000 9 N 7.611717 10.688367 12.756981 0.000000 10 C 3.201483 2.981312 4.423434 10.328770 0.000000 11 C 2.490715 4.472044 5.863648 10.043816 1.558494 12 C 3.545014 2.429722 3.603115 10.342134 1.548970 13 C 4.650966 3.361681 4.201622 11.775817 1.536044 14 C 3.033622 5.406549 6.925508 10.124290 2.553463 15 C 1.296950 4.929883 6.485392 8.868705 2.546528 16 C 5.508644 4.200859 4.381209 12.881232 2.574642 17 C 5.474355 3.649308 4.515041 12.163883 2.547992 18 C 1.379078 6.024552 7.797310 6.865133 4.409272 19 C 6.841541 5.095718 4.852219 14.180001 3.864395 20 C 6.813943 4.638762 4.972705 13.520477 3.842284 21 C 6.043896 2.199934 1.323066 12.289090 3.533442 22 C 2.313801 6.500952 7.980155 7.767528 4.790583 23 C 7.379945 5.253576 5.110185 14.446340 4.328682 24 C 2.457565 6.734020 8.662773 5.389609 5.512744 25 C 6.438588 1.321964 1.355191 11.793259 4.084759 26 C 3.736043 7.966762 9.810879 4.831778 6.815448 27 C 2.839069 6.458072 8.561396 4.833022 5.542176 28 C 4.873381 8.811966 10.736144 3.509215 7.907689 29 C 4.221889 7.469873 9.603235 3.510363 6.835670 30 C 5.068715 8.591504 10.642510 2.595239 7.917606 31 C 6.470022 9.721545 11.788291 1.159857 9.238794 32 H 3.327592 4.962150 5.977675 10.938945 2.141208 33 H 2.956100 2.719497 4.199629 9.354575 2.163931 34 H 3.981872 3.304702 3.917063 10.984174 2.197591 35 H 2.805511 5.332602 7.109005 9.340928 2.828555 36 H 4.067326 5.511005 6.830115 11.086459 2.770588 37 H 3.275360 6.411604 7.883139 10.193121 3.500300 38 H 3.766776 1.995319 4.085504 9.643365 1.934788 39 H 5.244287 3.548676 4.835831 11.459575 2.711758 40 H 7.577429 5.916601 5.376170 15.023055 4.726176 41 H 7.553580 5.224712 5.577835 13.927283 4.711063 42 H 6.368492 3.227767 2.152146 12.884529 3.924101 43 H 3.356263 7.348970 8.727177 7.732808 5.806865 44 H 7.161266 2.101087 2.149973 11.993252 4.923897 45 H 4.091704 8.423017 10.119775 5.633763 7.123517 46 H 2.468377 5.646207 7.816266 5.651276 4.738949 47 H 5.836644 9.791912 11.656177 3.491024 8.895939 48 H 4.854096 7.555571 9.743879 3.492767 7.148415 11 12 13 14 15 11 C 0.000000 12 C 2.550052 0.000000 13 C 2.526437 2.528654 0.000000 14 C 1.532158 3.910261 3.077526 0.000000 15 C 1.507402 2.898013 3.869941 2.494930 0.000000 16 C 3.169295 3.087470 1.393786 3.845355 4.491900 17 C 3.564005 3.640666 1.394794 3.624811 4.910623 18 C 3.672416 4.405083 5.888421 4.292730 2.217590 19 C 4.449111 4.387689 2.448837 4.867750 5.831185 20 C 4.741847 4.800204 2.438377 4.687335 6.166413 21 C 4.828815 2.528622 3.455273 6.032576 5.411059 22 C 3.915590 4.546505 6.180094 4.770787 2.436432 23 C 5.074966 5.074888 2.792741 5.196536 6.528189 24 C 4.939841 5.515074 7.018529 5.350943 3.585447 25 C 5.612235 3.474531 4.081470 6.530626 6.171236 26 C 6.160108 6.693257 8.323901 6.589208 4.722947 27 C 5.222121 5.701718 7.005117 5.435820 4.124160 28 C 7.353138 7.805840 9.420800 7.673498 5.972401 29 C 6.583445 6.970970 8.273040 6.703712 5.508972 30 C 7.536189 7.927805 9.399786 7.724436 6.301976 31 C 8.916844 9.251029 10.701268 9.038279 7.719191 32 H 1.093518 2.822906 2.633368 2.150250 2.110426 33 H 2.842519 1.091694 3.462197 4.181495 2.622869 34 H 2.745422 1.089037 2.864517 4.224584 3.066542 35 H 2.166692 4.187868 3.544390 1.090477 2.753481 36 H 2.171156 4.245908 2.706772 1.092582 3.447254 37 H 2.163923 4.706042 4.019448 1.092497 2.726697 38 H 3.223916 2.423110 2.715346 3.777729 3.754235 39 H 3.749055 3.882228 2.129776 3.624658 4.935344 40 H 5.163278 5.067339 3.424261 5.650670 6.474518 41 H 5.622110 5.708901 3.422458 5.387847 7.021865 42 H 4.986233 2.864675 3.751216 6.271710 5.564736 43 H 4.950611 5.417400 7.179573 5.814195 3.496128 44 H 6.467771 4.457634 4.879492 7.254069 7.021634 45 H 6.340052 6.911282 8.605375 6.864943 4.847328 46 H 4.576757 5.055848 6.143443 4.717202 3.722238 47 H 8.289477 8.731401 10.412430 8.631016 6.866787 48 H 7.049732 7.371192 8.508600 7.056226 6.141760 16 17 18 19 20 16 C 0.000000 17 C 2.369845 0.000000 18 C 6.628715 6.795144 0.000000 19 C 1.383794 2.782872 7.990444 0.000000 20 C 2.755929 1.390648 8.133901 2.424376 0.000000 21 C 3.505153 4.151196 6.832521 4.225979 4.784117 22 C 6.653260 7.278727 1.367504 8.008341 8.548455 23 C 2.365061 2.384253 8.633842 1.386041 1.384978 24 C 7.897898 7.767691 1.475753 9.251600 9.140620 25 C 4.677316 4.177605 7.308632 5.289200 4.839676 26 C 9.121421 9.132145 2.510283 10.486950 10.499558 27 C 8.069876 7.525952 2.483525 9.376557 8.904240 28 C 10.309873 10.120142 3.780632 11.668164 11.500509 29 C 9.388090 8.691035 3.763161 10.676628 10.057767 30 C 10.430984 9.924838 4.269930 11.756030 11.302358 31 C 11.778439 11.144017 5.705288 13.088499 12.511117 32 H 2.753176 3.846184 4.310321 3.981591 4.816186 33 H 4.137731 4.472931 3.612502 5.461227 5.725109 34 H 2.924322 4.162944 4.688571 4.204418 5.161087 35 H 4.571306 3.833564 4.107112 5.593664 4.991535 36 H 3.385989 3.000682 5.355796 4.172341 3.851752 37 H 4.564689 4.627221 4.322692 5.532369 5.581897 38 H 3.997653 2.876688 4.910207 5.046313 4.190636 39 H 3.350267 1.082997 6.584966 3.865828 2.145943 40 H 2.151655 3.865245 8.645713 1.082426 3.409603 41 H 3.838956 2.163390 8.900711 3.399470 1.083102 42 H 3.405979 4.636744 7.082504 4.054023 5.150353 43 H 7.570194 8.315838 2.212124 8.914934 9.572618 44 H 5.561776 4.716671 8.036139 6.056705 5.269834 45 H 9.260022 9.533824 2.740628 10.626134 10.874046 46 H 7.292293 6.554589 2.671877 8.556754 7.924477 47 H 11.249646 11.155454 4.655350 12.615619 12.533572 48 H 9.713196 8.761479 4.630407 10.947864 10.095912 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.793553 8.841984 0.000000 24 C 7.834834 2.538505 9.781569 0.000000 25 C 2.090540 7.713679 5.336461 8.010927 0.000000 26 C 8.957555 3.032603 11.088857 1.400360 9.210824 27 C 7.905301 3.763853 9.718626 1.400151 7.719718 28 C 9.986952 4.412832 12.186708 2.421561 10.028457 29 C 9.051591 4.946970 10.948578 2.421657 8.673126 30 C 10.030470 5.209236 12.124777 2.794372 9.785703 31 C 11.261781 6.620683 13.396281 4.229753 10.865319 32 H 4.832304 4.221905 4.843802 5.693668 5.970199 33 H 3.240312 3.838588 6.111415 4.607347 3.884188 34 H 2.645040 4.510072 5.149756 5.945875 4.135767 35 H 6.341646 4.878410 5.740555 4.914170 6.512109 36 H 6.020586 5.792304 4.341414 6.411023 6.494319 37 H 6.910435 4.658771 5.957478 5.393495 7.551532 38 H 3.706840 5.654754 5.090069 5.583620 3.187791 39 H 4.603242 7.259020 3.369675 7.386905 4.193189 40 H 4.713504 8.513602 2.161175 9.971347 6.016826 41 H 5.591111 9.418501 2.143892 9.810496 5.317127 42 H 1.080345 6.927767 4.875433 8.204217 3.149894 43 H 7.620590 1.079855 9.811951 2.943330 8.518042 44 H 3.134668 8.552187 5.899176 8.602689 1.080363 45 H 9.172338 2.745326 11.343124 2.161990 9.650402 46 H 7.218429 4.024881 8.803661 2.146126 6.914431 47 H 10.885899 5.076485 13.182640 3.404427 10.989511 48 H 9.320586 5.885365 11.089557 3.404744 8.704253 26 27 28 29 30 26 C 0.000000 27 C 2.413432 0.000000 28 C 1.385498 2.788287 0.000000 29 C 2.788184 1.385965 2.425595 0.000000 30 C 2.408225 2.408211 1.399787 1.399196 0.000000 31 C 3.720217 3.720940 2.454071 2.454575 1.435382 32 H 6.805056 6.146433 8.074229 7.524912 8.390066 33 H 5.746271 4.817757 6.819555 6.055012 6.952855 34 H 7.010606 6.351765 8.217194 7.660979 8.504628 35 H 6.210252 4.753215 7.160304 5.933865 7.042793 36 H 7.670099 6.415716 8.737619 7.654043 8.732099 37 H 6.496088 5.649355 7.609291 6.896262 7.785342 38 H 6.941787 5.171798 7.781929 6.246636 7.481251 39 H 8.779800 6.967245 9.660082 8.039721 9.332518 40 H 11.148715 10.203860 12.378652 11.531159 12.555181 41 H 11.192250 9.446773 12.120526 10.521772 11.817028 42 H 9.258724 8.440810 10.370530 9.644932 10.546874 43 H 2.930343 4.300366 4.259340 5.301272 5.284788 44 H 9.806108 8.161189 10.516382 8.995422 10.146893 45 H 1.084351 3.401896 2.131906 3.872372 3.385260 46 H 3.391848 1.083498 3.871726 2.146720 3.393949 47 H 2.147064 3.872267 1.083999 3.407416 2.157082 48 H 3.872263 2.147807 3.407399 1.084088 2.156300 31 32 33 34 35 31 C 0.000000 32 H 9.796742 0.000000 33 H 8.266781 3.315098 0.000000 34 H 9.868693 2.595599 1.778622 0.000000 35 H 8.292045 3.058496 4.276694 4.727886 0.000000 36 H 10.019409 2.494011 4.741923 4.533014 1.776052 37 H 9.104177 2.475383 4.896745 4.856904 1.774494 38 H 8.647601 4.034953 2.568464 3.478373 3.476983 39 H 10.482784 4.300130 4.508395 4.619335 3.513979 40 H 13.914334 4.513445 6.141304 4.679401 6.470916 41 H 12.962286 5.791237 6.572716 6.161443 5.545898 42 H 11.826558 4.755325 3.634226 2.541506 6.740347 43 H 6.625012 5.157564 4.669698 5.284504 5.936488 44 H 11.131198 6.907336 4.774224 5.187409 7.119522 45 H 4.583926 6.830960 6.001759 7.063390 6.644957 46 H 4.598458 5.584449 4.274342 5.818234 3.947338 47 H 2.675131 8.949277 7.734099 9.074980 8.161855 48 H 2.675696 8.056119 6.506433 8.165099 6.177204 36 37 38 39 40 36 H 0.000000 37 H 1.772600 0.000000 38 H 3.975918 4.813145 0.000000 39 H 3.139350 4.681505 2.399096 0.000000 40 H 4.983219 6.189032 6.023183 4.948176 0.000000 41 H 4.513306 6.280583 4.738615 2.495059 4.297482 42 H 6.247334 7.042613 4.523722 5.259660 4.309600 43 H 6.831199 5.625620 6.643281 8.317065 9.352752 44 H 7.181558 8.307824 3.711947 4.568677 6.815022 45 H 7.952900 6.661892 7.494368 9.292063 11.200153 46 H 5.620083 5.089933 4.214496 5.939956 9.436329 47 H 9.707332 8.497420 8.827960 10.721147 13.288889 48 H 7.921974 7.341449 6.302153 8.004772 11.859665 41 42 43 44 45 41 H 0.000000 42 H 6.047788 0.000000 43 H 10.461705 7.598408 0.000000 44 H 5.548195 4.165629 9.359546 0.000000 45 H 11.636267 9.351437 2.295025 10.327289 0.000000 46 H 8.423085 7.822897 4.766244 7.326165 4.294336 47 H 13.173854 11.222937 4.716512 11.487469 2.455511 48 H 10.457092 10.007543 6.317458 8.903481 4.956420 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.479236 4.302155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833723 0.0627688 0.0597113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4176735275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3755402420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000016 0.000112 0.000063 Rot= 1.000000 0.000010 0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 814 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363459 A.U. after 7 cycles NFock= 7 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 0.000018157 -0.000011463 0.000028679 2 9 0.000004511 -0.000002506 0.000000233 3 9 0.000001249 0.000000656 -0.000003428 4 8 -0.000027558 0.000007764 -0.000003122 5 7 0.000008851 -0.000001626 -0.000018620 6 7 -0.000001616 -0.000009165 -0.000037300 7 7 -0.000011560 -0.000021943 0.000015021 8 7 -0.000036536 0.000037140 0.000018369 9 7 0.000027574 0.000014665 -0.000012802 10 6 0.000008822 0.000016897 -0.000014039 11 6 -0.000000699 -0.000019103 0.000011061 12 6 0.000004010 -0.000003095 0.000016810 13 6 0.000009214 -0.000001446 0.000050477 14 6 0.000000667 0.000012264 0.000016372 15 6 -0.000002789 0.000010682 -0.000030137 16 6 0.000007165 0.000009997 -0.000032929 17 6 -0.000012640 -0.000004297 -0.000015047 18 6 0.000018824 -0.000004481 0.000013452 19 6 -0.000005031 -0.000004665 0.000000851 20 6 0.000021231 0.000012930 -0.000009244 21 6 0.000002034 -0.000001157 -0.000000723 22 6 -0.000019519 0.000003473 -0.000010331 23 6 -0.000012845 -0.000004426 0.000020683 24 6 -0.000016707 0.000011099 -0.000002026 25 6 0.000023548 -0.000008077 -0.000003190 26 6 -0.000012885 -0.000020371 0.000014407 27 6 0.000000872 -0.000007547 0.000022207 28 6 0.000040789 0.000012679 -0.000011853 29 6 -0.000005485 0.000016857 -0.000030700 30 6 -0.000002002 -0.000004311 0.000016959 31 6 -0.000034323 -0.000019103 0.000014861 32 1 -0.000007572 0.000005686 -0.000010157 33 1 -0.000005942 0.000000850 0.000001718 34 1 0.000006406 -0.000009008 0.000004432 35 1 0.000001634 0.000000932 -0.000010445 36 1 0.000002211 0.000001219 -0.000001231 37 1 0.000000749 0.000001106 -0.000001411 38 1 0.000009378 -0.000006538 0.000006468 39 1 -0.000003396 0.000003901 -0.000003563 40 1 0.000000872 -0.000000052 0.000000487 41 1 0.000001084 0.000003014 -0.000000160 42 1 0.000008920 -0.000016817 -0.000004894 43 1 -0.000002560 -0.000003643 -0.000000341 44 1 0.000000159 0.000001018 0.000007316 45 1 0.000000932 0.000000356 -0.000013152 46 1 -0.000000906 0.000003145 -0.000002521 47 1 -0.000006219 -0.000001881 -0.000003740 48 1 -0.000001078 -0.000001610 0.000006243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050477 RMS 0.000013879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032940 RMS 0.000007558 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= -1.36D-07 DEPred=-1.47D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 3.28D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00230 0.00347 0.00525 0.00685 0.00750 Eigenvalues --- 0.00958 0.01059 0.01255 0.01515 0.01602 Eigenvalues --- 0.01651 0.01739 0.01793 0.01812 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02178 Eigenvalues --- 0.02189 0.02193 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02251 0.02277 0.02280 Eigenvalues --- 0.02291 0.02421 0.02471 0.02501 0.02540 Eigenvalues --- 0.02753 0.03304 0.03826 0.04890 0.05055 Eigenvalues --- 0.05421 0.05617 0.05683 0.05841 0.06197 Eigenvalues --- 0.07213 0.07699 0.08208 0.09266 0.12720 Eigenvalues --- 0.14759 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16011 0.16028 0.16080 0.16252 0.16956 Eigenvalues --- 0.17558 0.19031 0.20388 0.21994 0.22328 Eigenvalues --- 0.22659 0.23016 0.23324 0.23620 0.23985 Eigenvalues --- 0.24162 0.24544 0.24903 0.24967 0.25000 Eigenvalues --- 0.25046 0.25252 0.25669 0.25863 0.26614 Eigenvalues --- 0.27403 0.28384 0.29016 0.29485 0.30311 Eigenvalues --- 0.31172 0.32359 0.32965 0.33633 0.34497 Eigenvalues --- 0.34534 0.34540 0.34650 0.34862 0.35206 Eigenvalues --- 0.35356 0.35424 0.35490 0.35505 0.35599 Eigenvalues --- 0.35657 0.35744 0.35853 0.35948 0.36046 Eigenvalues --- 0.36222 0.39591 0.40187 0.41963 0.42554 Eigenvalues --- 0.43097 0.43300 0.44969 0.45827 0.46543 Eigenvalues --- 0.46737 0.47114 0.47617 0.47674 0.47785 Eigenvalues --- 0.48184 0.48329 0.49524 0.49599 0.52173 Eigenvalues --- 0.52965 0.53551 0.54909 0.56354 0.60448 Eigenvalues --- 0.62364 0.65326 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.29026499D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57183 -0.25233 -0.20301 -0.14408 0.02572 RFO-DIIS coefs: 0.00501 0.00032 -0.00160 -0.00299 0.00111 Iteration 1 RMS(Cart)= 0.00101984 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29857 0.00003 -0.00001 0.00009 0.00007 3.29864 R2 3.24275 -0.00002 0.00001 -0.00005 -0.00004 3.24271 R3 2.55627 0.00000 -0.00001 0.00001 -0.00000 2.55627 R4 2.53342 -0.00000 -0.00002 -0.00000 -0.00002 2.53340 R5 2.65735 -0.00001 -0.00000 -0.00001 -0.00002 2.65733 R6 1.83762 -0.00001 0.00002 -0.00002 -0.00001 1.83762 R7 2.55749 -0.00003 -0.00004 -0.00003 -0.00006 2.55742 R8 2.73884 -0.00000 0.00001 -0.00001 -0.00000 2.73884 R9 2.53381 0.00000 0.00002 -0.00001 0.00001 2.53382 R10 2.45088 0.00001 0.00001 0.00001 0.00002 2.45090 R11 2.60608 0.00002 -0.00002 0.00004 0.00002 2.60610 R12 2.49815 0.00000 0.00001 -0.00000 0.00001 2.49816 R13 2.50023 0.00002 -0.00002 0.00005 0.00003 2.50026 R14 2.56094 0.00002 -0.00002 0.00005 0.00003 2.56097 R15 2.19181 0.00003 0.00000 0.00002 0.00002 2.19184 R16 2.94513 0.00000 -0.00002 0.00003 0.00001 2.94514 R17 2.92713 -0.00001 0.00002 -0.00003 -0.00001 2.92712 R18 2.90270 -0.00001 0.00005 -0.00007 -0.00002 2.90268 R19 2.89536 -0.00002 0.00002 -0.00006 -0.00004 2.89532 R20 2.84858 -0.00001 -0.00000 -0.00001 -0.00002 2.84856 R21 2.06645 -0.00000 -0.00002 0.00000 -0.00002 2.06643 R22 2.06300 -0.00001 0.00000 -0.00002 -0.00001 2.06299 R23 2.05798 0.00000 -0.00000 0.00001 0.00001 2.05799 R24 2.63387 -0.00002 0.00003 -0.00007 -0.00003 2.63384 R25 2.63578 0.00002 -0.00000 0.00003 0.00003 2.63581 R26 2.06070 0.00001 0.00000 0.00001 0.00002 2.06072 R27 2.06468 -0.00000 -0.00001 -0.00000 -0.00001 2.06467 R28 2.06452 0.00000 -0.00001 0.00000 -0.00000 2.06452 R29 2.61499 0.00000 -0.00003 0.00001 -0.00001 2.61498 R30 2.62794 -0.00001 0.00001 -0.00003 -0.00002 2.62792 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58421 -0.00000 0.00001 -0.00001 -0.00001 2.58420 R33 2.78877 -0.00001 0.00001 -0.00003 -0.00002 2.78875 R34 2.61924 -0.00000 0.00003 -0.00001 0.00002 2.61926 R35 2.04549 -0.00000 0.00001 -0.00000 0.00000 2.04549 R36 2.61723 0.00002 -0.00001 0.00004 0.00003 2.61726 R37 2.04677 0.00000 0.00001 -0.00000 0.00001 2.04677 R38 2.04156 -0.00000 -0.00001 -0.00001 -0.00002 2.04154 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64630 0.00001 0.00001 0.00001 0.00002 2.64632 R41 2.64590 -0.00001 0.00003 -0.00003 0.00000 2.64590 R42 2.04159 -0.00000 -0.00001 0.00000 -0.00001 2.04158 R43 2.61821 0.00002 -0.00001 0.00005 0.00004 2.61825 R44 2.04913 -0.00001 -0.00000 -0.00003 -0.00003 2.04910 R45 2.61909 0.00000 -0.00002 0.00001 -0.00001 2.61908 R46 2.04752 0.00000 -0.00001 0.00001 0.00000 2.04752 R47 2.64521 -0.00001 0.00003 -0.00002 0.00000 2.64522 R48 2.04846 -0.00001 0.00000 -0.00002 -0.00001 2.04845 R49 2.64410 0.00001 0.00001 0.00002 0.00003 2.64413 R50 2.04863 -0.00001 0.00001 -0.00002 -0.00001 2.04862 R51 2.71248 -0.00001 -0.00002 -0.00001 -0.00003 2.71245 A1 1.56157 -0.00001 -0.00001 -0.00002 -0.00003 1.56154 A2 1.87545 0.00000 -0.00012 0.00006 -0.00006 1.87540 A3 2.09732 -0.00000 0.00008 -0.00002 0.00006 2.09737 A4 1.91079 0.00000 0.00001 -0.00002 -0.00002 1.91077 A5 2.26800 0.00000 -0.00001 0.00003 0.00002 2.26803 A6 1.95288 -0.00002 -0.00003 -0.00005 -0.00007 1.95281 A7 1.79184 0.00001 -0.00006 0.00005 -0.00000 1.79184 A8 1.79101 -0.00003 -0.00008 -0.00002 -0.00010 1.79091 A9 1.87534 0.00001 -0.00006 0.00015 0.00009 1.87543 A10 1.90154 0.00001 0.00002 0.00007 0.00009 1.90163 A11 1.92957 -0.00001 0.00006 -0.00007 -0.00001 1.92956 A12 1.92499 -0.00001 -0.00005 -0.00003 -0.00008 1.92491 A13 1.91033 -0.00000 -0.00002 -0.00006 -0.00008 1.91024 A14 1.92161 0.00000 0.00004 -0.00005 -0.00001 1.92161 A15 1.94457 0.00001 0.00001 0.00005 0.00007 1.94464 A16 1.96018 0.00000 -0.00003 0.00004 0.00001 1.96018 A17 1.85634 -0.00001 -0.00002 -0.00009 -0.00011 1.85623 A18 1.92564 -0.00001 -0.00000 -0.00004 -0.00005 1.92559 A19 1.89905 -0.00000 0.00004 -0.00003 0.00001 1.89906 A20 1.87448 0.00001 0.00001 0.00007 0.00007 1.87456 A21 1.93244 -0.00002 0.00004 -0.00010 -0.00006 1.93237 A22 1.89712 0.00000 0.00008 -0.00005 0.00003 1.89715 A23 1.87809 0.00001 -0.00007 0.00012 0.00005 1.87814 A24 1.89941 0.00001 0.00001 0.00001 0.00002 1.89944 A25 1.94847 0.00000 -0.00005 0.00002 -0.00002 1.94844 A26 1.90756 -0.00000 -0.00000 -0.00001 -0.00001 1.90754 A27 2.14527 0.00001 -0.00001 0.00002 0.00002 2.14529 A28 2.10654 -0.00001 0.00001 -0.00001 0.00000 2.10654 A29 2.03136 -0.00000 -0.00000 -0.00001 -0.00002 2.03134 A30 1.92465 0.00001 0.00000 0.00004 0.00004 1.92469 A31 1.92864 -0.00000 -0.00001 0.00000 -0.00001 1.92864 A32 1.91875 -0.00000 -0.00002 -0.00003 -0.00005 1.91871 A33 1.90050 -0.00000 0.00001 -0.00001 -0.00000 1.90050 A34 1.89816 -0.00000 0.00002 -0.00000 0.00002 1.89817 A35 1.89250 0.00000 0.00000 -0.00001 -0.00000 1.89250 A36 1.98570 0.00001 0.00002 0.00002 0.00004 1.98574 A37 2.11373 -0.00001 0.00001 -0.00005 -0.00004 2.11369 A38 2.18373 0.00001 -0.00003 0.00003 -0.00000 2.18373 A39 2.08231 -0.00001 0.00001 -0.00005 -0.00004 2.08228 A40 2.04219 -0.00000 -0.00000 0.00001 0.00001 2.04220 A41 2.15866 0.00001 -0.00001 0.00004 0.00003 2.15869 A42 2.13253 0.00000 0.00001 -0.00000 0.00001 2.13253 A43 2.05922 0.00000 -0.00002 0.00003 0.00001 2.05923 A44 2.09142 -0.00001 0.00001 -0.00003 -0.00002 2.09139 A45 2.00354 0.00001 0.00003 0.00002 0.00004 2.00358 A46 2.07318 -0.00001 0.00003 -0.00002 0.00000 2.07318 A47 2.20638 -0.00000 -0.00005 0.00001 -0.00005 2.20634 A48 2.04673 -0.00000 0.00001 -0.00002 -0.00001 2.04672 A49 2.11192 0.00000 0.00002 0.00000 0.00002 2.11194 A50 2.12454 0.00000 -0.00003 0.00002 -0.00001 2.12453 A51 2.06661 0.00000 -0.00001 0.00001 0.00000 2.06661 A52 2.12028 -0.00000 0.00001 -0.00001 -0.00001 2.12028 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09630 A54 1.92792 0.00001 0.00004 0.00002 0.00006 1.92798 A55 2.14146 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0.00011 0.00012 0.00024 1.20293 D44 -0.90429 0.00001 0.00014 0.00011 0.00025 -0.90403 D45 -0.88637 -0.00000 0.00021 -0.00012 0.00009 -0.88628 D46 -2.97051 0.00000 0.00009 -0.00001 0.00008 -2.97043 D47 1.20570 0.00000 0.00011 -0.00002 0.00009 1.20579 D48 -3.06733 -0.00000 0.00043 -0.00014 0.00029 -3.06704 D49 0.06857 0.00000 0.00044 0.00005 0.00048 0.06905 D50 1.15341 -0.00000 0.00048 -0.00024 0.00024 1.15364 D51 -1.99388 -0.00000 0.00048 -0.00005 0.00043 -1.99345 D52 -0.96535 0.00000 0.00052 -0.00013 0.00039 -0.96496 D53 2.17055 0.00001 0.00053 0.00006 0.00059 2.17113 D54 1.11876 0.00000 0.00018 -0.00015 0.00003 1.11879 D55 -0.98331 0.00000 0.00018 -0.00017 0.00001 -0.98330 D56 -3.07162 0.00000 0.00020 -0.00015 0.00005 -3.07157 D57 -1.07100 0.00000 0.00022 -0.00021 0.00001 -1.07099 D58 3.11012 -0.00000 0.00021 -0.00022 -0.00001 3.11011 D59 1.02181 0.00000 0.00023 -0.00020 0.00003 1.02183 D60 -3.12327 -0.00000 0.00019 -0.00024 -0.00006 -3.12333 D61 1.05785 -0.00000 0.00018 -0.00026 -0.00008 1.05777 D62 -1.03047 -0.00000 0.00020 -0.00024 -0.00004 -1.03050 D63 1.93018 -0.00000 0.00027 0.00000 0.00027 1.93045 D64 -1.22061 -0.00001 0.00032 -0.00025 0.00007 -1.22054 D65 -2.17213 0.00000 0.00026 0.00007 0.00033 -2.17180 D66 0.96028 0.00000 0.00031 -0.00019 0.00012 0.96040 D67 -0.10476 0.00000 0.00032 0.00004 0.00036 -0.10441 D68 3.02764 -0.00000 0.00036 -0.00021 0.00015 3.02779 D69 -0.00369 0.00000 -0.00002 0.00007 0.00005 -0.00363 D70 3.13151 0.00000 -0.00002 0.00017 0.00016 3.13167 D71 -3.13981 -0.00000 -0.00003 -0.00011 -0.00013 -3.13995 D72 -0.00461 0.00000 -0.00002 -0.00001 -0.00003 -0.00465 D73 -3.13355 -0.00000 0.00002 -0.00013 -0.00011 -3.13366 D74 0.01566 -0.00000 0.00001 -0.00015 -0.00013 0.01553 D75 0.00271 0.00000 0.00002 0.00005 0.00007 0.00278 D76 -3.13126 0.00000 0.00002 0.00003 0.00005 -3.13122 D77 3.13832 0.00000 0.00001 0.00008 0.00009 3.13841 D78 -0.00168 0.00000 0.00001 0.00008 0.00008 -0.00159 D79 0.00298 -0.00000 0.00000 -0.00002 -0.00001 0.00297 D80 -3.13701 -0.00000 0.00000 -0.00002 -0.00002 -3.13703 D81 0.00063 -0.00000 0.00000 -0.00007 -0.00007 0.00056 D82 -3.14090 0.00000 0.00001 0.00000 0.00001 -3.14089 D83 3.13447 -0.00000 0.00000 -0.00005 -0.00004 3.13442 D84 -0.00706 0.00000 0.00001 0.00002 0.00004 -0.00703 D85 0.00324 0.00000 0.00004 0.00001 0.00005 0.00329 D86 -3.12350 0.00000 0.00013 -0.00003 0.00010 -3.12340 D87 3.13072 0.00000 -0.00011 0.00005 -0.00006 3.13065 D88 0.00398 -0.00000 -0.00002 0.00000 -0.00001 0.00397 D89 -2.93189 0.00001 0.00108 0.00056 0.00164 -2.93025 D90 0.21150 0.00001 0.00105 0.00044 0.00149 0.21298 D91 0.22432 0.00001 0.00124 0.00052 0.00176 0.22608 D92 -2.91547 0.00001 0.00120 0.00040 0.00160 -2.91387 D93 -3.14136 -0.00000 -0.00003 -0.00002 -0.00005 -3.14141 D94 0.00070 0.00000 0.00002 -0.00000 0.00002 0.00071 D95 -0.00137 -0.00000 -0.00003 -0.00002 -0.00004 -0.00142 D96 3.14068 -0.00000 0.00002 0.00000 0.00002 3.14070 D97 3.13963 0.00000 0.00003 0.00006 0.00009 3.13972 D98 -0.00242 0.00000 -0.00002 0.00004 0.00002 -0.00240 D99 -0.00202 0.00000 0.00002 -0.00001 0.00001 -0.00201 D100 3.13911 -0.00000 -0.00003 -0.00003 -0.00006 3.13905 D101 -3.13042 -0.00000 0.00004 -0.00008 -0.00004 -3.13046 D102 0.02443 -0.00000 0.00010 -0.00006 0.00004 0.02447 D103 0.00938 0.00000 0.00008 0.00004 0.00011 0.00950 D104 -3.11895 0.00000 0.00013 0.00006 0.00020 -3.11876 D105 3.13245 0.00000 -0.00003 0.00009 0.00006 3.13251 D106 -0.00690 0.00000 -0.00004 0.00009 0.00006 -0.00684 D107 -0.00739 -0.00000 -0.00006 -0.00003 -0.00009 -0.00748 D108 3.13645 -0.00000 -0.00007 -0.00003 -0.00009 3.13635 D109 -0.00504 -0.00000 -0.00004 -0.00004 -0.00008 -0.00512 D110 -3.14005 0.00000 0.00001 0.00002 0.00002 -3.14003 D111 3.12350 -0.00000 -0.00009 -0.00007 -0.00016 3.12334 D112 -0.01151 -0.00000 -0.00005 -0.00001 -0.00006 -0.01157 D113 0.00109 0.00000 0.00001 0.00002 0.00003 0.00112 D114 -3.13857 -0.00000 0.00002 -0.00004 -0.00002 -3.13859 D115 3.14041 0.00000 0.00001 0.00002 0.00004 3.14045 D116 0.00075 -0.00000 0.00002 -0.00004 -0.00002 0.00073 D117 -0.00141 0.00000 -0.00002 0.00004 0.00002 -0.00139 D118 -3.14017 0.00000 -0.00001 0.00009 0.00008 -3.14009 D119 3.13363 -0.00000 -0.00006 -0.00002 -0.00008 3.13354 D120 -0.00514 0.00000 -0.00005 0.00003 -0.00002 -0.00516 D121 0.00337 -0.00000 0.00003 -0.00003 0.00000 0.00337 D122 -3.14106 -0.00000 0.00002 -0.00008 -0.00006 -3.14111 D123 -3.14015 0.00000 0.00002 0.00003 0.00006 -3.14009 D124 -0.00139 -0.00000 0.00002 -0.00002 -0.00001 -0.00139 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005952 0.000006 NO RMS Displacement 0.001020 0.000004 NO Predicted change in Energy=-6.340615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760016 -1.707705 2.595108 2 9 0 -3.549839 -0.985933 1.769992 3 9 0 -6.992626 -0.953547 -1.394918 4 8 0 -0.814759 0.233099 -1.269180 5 7 0 -2.113935 2.017963 0.700303 6 7 0 1.554322 -1.054948 0.250442 7 7 0 -1.846452 2.724884 -0.422292 8 7 0 -3.653731 3.571254 0.627901 9 7 0 8.628154 0.998561 -1.668197 10 6 0 -1.512957 -0.223785 -0.137292 11 6 0 -0.879413 -1.583519 0.285395 12 6 0 -1.361798 0.816056 1.000764 13 6 0 -2.998429 -0.432448 -0.467798 14 6 0 -0.817673 -2.562056 -0.891934 15 6 0 0.487949 -1.412387 0.896352 16 6 0 -3.943152 -0.798375 0.489377 17 6 0 -3.470602 -0.253175 -1.767956 18 6 0 2.656838 -0.986750 1.076088 19 6 0 -5.286632 -0.979485 0.211661 20 6 0 -4.810131 -0.424697 -2.099793 21 6 0 -3.197475 2.528688 1.302756 22 6 0 2.414567 -1.304742 2.383851 23 6 0 -5.696202 -0.784882 -1.098117 24 6 0 3.951516 -0.574582 0.500120 25 6 0 -2.796706 3.643911 -0.419388 26 6 0 5.149554 -0.722281 1.209998 27 6 0 3.987092 -0.020589 -0.785279 28 6 0 6.354211 -0.317464 0.658110 29 6 0 5.186564 0.385713 -1.348371 30 6 0 6.375828 0.239901 -0.625746 31 6 0 7.621492 0.659137 -1.202663 32 1 0 -1.532444 -2.000886 1.056835 33 1 0 -0.306900 1.078971 1.099995 34 1 0 -1.726765 0.427805 1.950538 35 1 0 -0.156581 -2.177075 -1.669048 36 1 0 -1.812885 -2.712781 -1.316852 37 1 0 -0.436598 -3.528385 -0.553504 38 1 0 -1.008972 1.180711 -1.368798 39 1 0 -2.756693 0.021864 -2.534490 40 1 0 -5.984073 -1.260171 0.990406 41 1 0 -5.164368 -0.283117 -3.113493 42 1 0 -3.605301 2.118814 2.215340 43 1 0 3.099116 -1.312085 3.218971 44 1 0 -2.866127 4.390505 -1.197178 45 1 0 5.150492 -1.168018 2.198483 46 1 0 3.060496 0.088961 -1.336086 47 1 0 7.277529 -0.436489 1.213406 48 1 0 5.206081 0.816376 -2.343047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447091 0.000000 3 F 8.751715 4.676590 0.000000 4 O 4.602104 4.266529 6.292057 0.000000 5 N 5.072522 3.497063 6.084526 2.958456 0.000000 6 N 2.560170 5.325997 8.704471 3.095297 4.806377 7 N 5.962066 4.634415 6.399998 2.826766 1.353330 8 N 7.156708 4.699268 5.976106 4.775139 2.188362 9 N 9.349184 12.808703 15.744655 9.482286 11.047236 10 C 3.851550 2.892662 5.669299 1.406198 2.467422 11 C 2.835123 3.113248 6.371161 2.391858 3.829734 12 C 3.662430 2.937073 6.370009 2.406603 1.449333 13 C 5.013340 2.370253 4.133365 2.419417 2.855049 14 C 3.921540 4.127316 6.400808 2.820499 5.019172 15 C 1.745568 4.153173 7.837057 3.015659 4.309935 16 C 5.232664 1.352718 3.588027 3.734074 3.364860 17 C 6.249008 3.613902 3.610310 2.745676 3.618137 18 C 2.534785 6.245346 9.960880 4.363520 5.650645 19 C 6.540113 2.333428 2.343541 4.864247 4.391979 20 C 7.396941 4.108352 2.353682 4.133474 4.590926 21 C 5.939607 3.563008 5.814342 4.190695 1.340839 22 C 1.715969 6.004382 10.143852 5.112548 5.863619 23 C 7.494949 3.587944 1.340617 4.989392 4.891103 24 C 3.982288 7.619193 11.113462 5.147830 6.599322 25 C 7.097694 5.176491 6.300320 4.035332 2.088921 26 C 4.707190 8.721384 12.420612 6.529327 7.779910 27 C 4.968642 8.016647 11.036136 4.832835 6.601907 28 C 6.081099 9.988661 13.518787 7.443904 8.784389 29 C 6.287110 9.377117 12.252691 6.003785 7.756196 30 C 6.760505 10.284021 13.443642 7.219321 8.774736 31 C 8.191756 11.676539 14.704087 8.447264 10.012304 32 H 2.776258 2.368249 6.076315 3.303953 4.076321 33 H 3.337549 3.902483 7.419883 2.566401 2.075291 34 H 3.340652 2.314055 6.389797 3.352052 2.059512 35 H 4.386740 4.975943 6.950085 2.530223 5.200327 36 H 4.788885 3.940510 5.470898 3.110745 5.151649 37 H 3.828905 4.642733 7.093609 3.847592 5.928530 38 H 5.213906 4.582832 6.352940 0.972426 2.490605 39 H 6.455341 4.491470 4.493683 2.327388 3.855053 40 H 6.946805 2.570692 2.607866 5.835871 5.080186 41 H 8.349605 5.191251 2.597211 4.752585 5.398625 42 H 5.817428 3.137016 5.826435 4.846125 2.128305 43 H 2.452980 6.812820 11.102242 6.152196 6.678982 44 H 8.044782 6.178806 6.754701 4.636520 3.129726 45 H 4.441268 8.712779 12.665459 7.040742 8.072603 46 H 4.896377 7.382387 10.107203 3.878512 5.885802 47 H 6.782557 10.855578 14.515786 8.490979 9.720453 48 H 7.108014 9.840302 12.362849 6.143608 8.018006 6 7 8 9 10 6 N 0.000000 7 N 5.128837 0.000000 8 N 6.976248 2.255106 0.000000 9 N 7.611648 10.688771 12.756782 0.000000 10 C 3.201463 2.981123 4.423884 10.328597 0.000000 11 C 2.490717 4.471949 5.863943 10.043778 1.558499 12 C 3.545052 2.429733 3.603207 10.341943 1.548964 13 C 4.650904 3.361231 4.202333 11.775660 1.536034 14 C 3.033605 5.406542 6.926082 10.124437 2.553510 15 C 1.296962 4.930037 6.485542 8.868625 2.546531 16 C 5.508642 4.200077 4.381394 12.881065 2.574630 17 C 5.474178 3.649317 4.516627 12.163744 2.547999 18 C 1.379088 6.025031 7.797407 6.865069 4.409263 19 C 6.841480 5.095007 4.852716 14.179838 3.864386 20 C 6.813741 4.638671 4.974455 13.520334 3.842282 21 C 6.043954 2.199897 1.323081 12.288749 3.533758 22 C 2.313839 6.501431 7.980159 7.767429 4.790624 23 C 7.379813 5.253168 5.111433 14.446205 4.328690 24 C 2.457566 6.734519 8.662797 5.389557 5.512696 25 C 6.438897 1.321969 1.355207 11.793422 4.084931 26 C 3.735922 7.968150 9.811784 4.831766 6.815625 27 C 2.839189 6.457524 8.560408 4.832977 5.541815 28 C 4.873296 8.813287 10.736943 3.509193 7.907830 29 C 4.221953 7.469448 9.602298 3.510330 6.835333 30 C 5.068656 8.591998 10.642443 2.595234 7.917482 31 C 6.469943 9.722050 11.788216 1.159870 9.238654 32 H 3.327640 4.961786 5.977674 10.938931 2.141123 33 H 2.956264 2.719671 4.199479 9.354386 2.163938 34 H 3.981760 3.304726 3.917120 10.983868 2.197571 35 H 2.805495 5.332848 7.109804 9.341105 2.828670 36 H 4.067296 5.510860 6.830803 11.086604 2.770635 37 H 3.275359 6.411575 7.883561 10.193405 3.500309 38 H 3.767040 1.995424 4.086104 9.643496 1.934739 39 H 5.244065 3.549118 4.837723 11.459456 2.711785 40 H 7.577405 5.915766 5.376297 15.022890 4.726170 41 H 7.553315 5.224864 5.579985 13.927140 4.711061 42 H 6.368304 3.227688 2.152183 12.883875 3.924354 43 H 3.356288 7.349460 8.727060 7.732642 5.806903 44 H 7.161629 2.101066 2.149978 11.993566 4.924032 45 H 4.091466 8.424985 10.121352 5.633774 7.123831 46 H 2.468636 5.644577 7.814374 5.651237 4.738289 47 H 5.836514 9.793713 11.657498 3.491016 8.896195 48 H 4.854214 7.554464 9.742286 3.492735 7.147920 11 12 13 14 15 11 C 0.000000 12 C 2.549982 0.000000 13 C 2.526359 2.528635 0.000000 14 C 1.532139 3.910245 3.077469 0.000000 15 C 1.507393 2.898004 3.869886 2.494866 0.000000 16 C 3.169315 3.087280 1.393768 3.845414 4.491915 17 C 3.563751 3.640895 1.394811 3.624414 4.910441 18 C 3.672384 4.405136 5.888368 4.292660 2.217555 19 C 4.449031 4.387593 2.448834 4.867653 5.831123 20 C 4.741575 4.800408 2.438387 4.686890 6.166203 21 C 4.828942 2.528640 3.455836 6.032893 5.411062 22 C 3.915551 4.546608 6.180075 4.770638 2.436411 23 C 5.074779 5.074974 2.792757 5.196239 6.528047 24 C 4.939831 5.515054 7.018461 5.350984 3.585416 25 C 5.612375 3.474559 4.081635 6.530995 6.171409 26 C 6.159956 6.693875 8.323979 6.588679 4.722836 27 C 5.222257 5.700925 7.004850 5.436562 4.124195 28 C 7.353035 7.806348 9.420868 7.673119 5.972323 29 C 6.583550 6.970270 8.272780 6.704367 5.508985 30 C 7.536151 7.927695 9.399665 7.724525 6.301901 31 C 8.916794 9.250903 10.701136 9.038371 7.719100 32 H 1.093510 2.822663 2.633176 2.150234 2.110468 33 H 2.842569 1.091687 3.462180 4.181597 2.622999 34 H 2.745202 1.089041 2.864526 4.224377 3.066362 35 H 2.166712 4.187992 3.544407 1.090486 2.753442 36 H 2.171128 4.245882 2.706719 1.092575 3.447192 37 H 2.163872 4.705945 4.019347 1.092495 2.726595 38 H 3.223989 2.423280 2.715147 3.777870 3.754442 39 H 3.748758 3.882589 2.129801 3.624146 4.935124 40 H 5.163250 5.067174 3.424260 5.650646 6.474496 41 H 5.621772 5.709189 3.422470 5.387267 7.021595 42 H 4.986224 2.864556 3.751861 6.271887 5.564514 43 H 4.950580 5.417488 7.179560 5.814052 3.496114 44 H 6.467922 4.457650 4.879587 7.254477 7.021841 45 H 6.339740 6.912380 8.605523 6.863892 4.847119 46 H 4.577038 5.054327 6.142993 4.718619 3.722340 47 H 8.289306 8.732243 10.412578 8.630342 6.866680 48 H 7.049925 7.370082 8.508238 7.057277 6.141812 16 17 18 19 20 16 C 0.000000 17 C 2.369831 0.000000 18 C 6.628694 6.795015 0.000000 19 C 1.383787 2.782872 7.990370 0.000000 20 C 2.755919 1.390638 8.133741 2.424389 0.000000 21 C 3.505277 4.152425 6.832472 4.226386 4.785445 22 C 6.653273 7.278633 1.367501 8.008288 8.548322 23 C 2.365059 2.384260 8.633724 1.386050 1.384995 24 C 7.897847 7.767580 1.475741 9.251515 9.140485 25 C 4.676976 4.178523 7.308941 5.289022 4.840580 26 C 9.121535 9.132105 2.510280 10.486983 10.499456 27 C 8.069602 7.525752 2.483492 9.376318 8.904065 28 C 10.309968 10.120122 3.780637 11.668197 11.500437 29 C 9.387816 8.690842 3.763132 10.676390 10.057599 30 C 10.430862 9.924714 4.269871 11.755898 11.302220 31 C 11.778300 11.143896 5.705212 13.088356 12.510986 32 H 2.753100 3.845828 4.310328 3.981396 4.815797 33 H 4.137585 4.473116 3.612689 5.461146 5.725273 34 H 2.924189 4.163159 4.688455 4.204380 5.161306 35 H 4.571404 3.833263 4.107064 5.593631 4.991181 36 H 3.386068 3.000197 5.355723 4.172240 3.851209 37 H 4.564700 4.626778 4.322595 5.532197 5.581369 38 H 3.997375 2.876625 4.910552 5.046055 4.190524 39 H 3.350262 1.082999 6.584823 3.865830 2.145923 40 H 2.151661 3.865248 8.645661 1.082429 3.409616 41 H 3.838950 2.163380 8.900503 3.399489 1.083106 42 H 3.406330 4.638008 7.082148 4.054758 5.151838 43 H 7.570213 8.315763 2.212103 8.914893 9.572507 44 H 5.561378 4.717514 8.036527 6.056440 5.270677 45 H 9.260240 9.533773 2.740609 10.626221 10.873900 46 H 7.291829 6.554297 2.671830 8.556381 7.924258 47 H 11.249839 11.155467 4.655366 12.615724 12.533513 48 H 9.712802 8.761249 4.630377 10.947542 10.095738 21 22 23 24 25 21 C 0.000000 22 C 6.881785 0.000000 23 C 4.794536 8.841885 0.000000 24 C 7.834704 2.538462 9.781464 0.000000 25 C 2.090484 7.713928 5.336849 8.011222 0.000000 26 C 8.958253 3.032712 11.088811 1.400370 9.212034 27 C 7.904221 3.763677 9.718446 1.400151 7.718960 28 C 9.987535 4.412901 12.186684 2.421573 10.029595 29 C 9.050576 4.946825 10.948402 2.421658 8.672453 30 C 10.030244 5.209144 12.124654 2.794324 9.785972 31 C 11.261545 6.620572 13.396160 4.229688 10.865599 32 H 4.832167 4.221905 4.843487 5.693688 5.970036 33 H 3.240095 3.838848 6.111483 4.607407 3.884144 34 H 2.645055 4.510002 5.149887 5.945702 4.135778 35 H 6.342149 4.878295 5.740345 4.914238 6.512740 36 H 6.020999 5.792161 4.341059 6.411053 6.494681 37 H 6.910592 4.658518 5.957084 5.393572 7.551817 38 H 3.707262 5.655128 5.089887 5.583937 3.188217 39 H 4.604662 7.258918 3.369677 7.386790 4.194578 40 H 4.713612 8.513568 2.161179 9.971276 6.016382 41 H 5.592689 9.418321 2.143912 9.810325 5.318419 42 H 1.080337 6.927333 4.876712 8.203770 3.149848 43 H 7.620398 1.079855 9.811871 2.943238 8.518232 44 H 3.134617 8.552505 5.899471 8.603091 1.080360 45 H 9.173686 2.745603 11.343066 2.161978 9.652247 46 H 7.216506 4.024619 8.803408 2.146126 6.912656 47 H 10.886964 5.076633 13.182648 3.404440 10.991174 48 H 9.318994 5.885173 11.089349 3.404747 8.702874 26 27 28 29 30 26 C 0.000000 27 C 2.413466 0.000000 28 C 1.385517 2.788325 0.000000 29 C 2.788238 1.385960 2.425659 0.000000 30 C 2.408215 2.408187 1.399789 1.399213 0.000000 31 C 3.720179 3.720900 2.454022 2.454561 1.435364 32 H 6.804953 6.146563 8.074170 7.525020 8.390052 33 H 5.747130 4.816810 6.820242 6.054192 6.952775 34 H 7.011053 6.350899 8.217541 7.660201 8.504385 35 H 6.209702 4.754105 7.159905 5.934637 7.042913 36 H 7.669590 6.416401 8.737246 7.654668 8.732181 37 H 6.495325 5.650433 7.608752 6.897240 7.785522 38 H 6.942551 5.171487 7.782632 6.246367 7.481479 39 H 8.779731 6.967078 9.660042 8.039564 9.332405 40 H 11.148776 10.203615 12.378707 11.530912 12.555052 41 H 11.192070 9.446625 12.120389 10.521634 11.816876 42 H 9.259051 8.439502 10.370743 9.643680 10.546328 43 H 2.930552 4.300056 4.259452 5.300997 5.284634 44 H 9.807457 8.160516 10.517685 8.994834 10.147305 45 H 1.084336 3.401901 2.131932 3.872409 3.385256 46 H 3.391875 1.083499 3.871764 2.146713 3.393935 47 H 2.147084 3.872298 1.083992 3.407470 2.157093 48 H 3.872311 2.147810 3.407453 1.084082 2.156329 31 32 33 34 35 31 C 0.000000 32 H 9.796713 0.000000 33 H 8.266674 3.315017 0.000000 34 H 9.868440 2.595189 1.778611 0.000000 35 H 8.292167 3.058509 4.276919 4.727820 0.000000 36 H 10.019498 2.493959 4.741996 4.532829 1.776053 37 H 9.104371 2.475343 4.896796 4.856563 1.774511 38 H 8.647807 4.034882 2.568696 3.478518 3.477276 39 H 10.482681 4.299758 4.508707 4.619633 3.513531 40 H 13.914191 4.513322 6.141164 4.679294 6.470941 41 H 12.962150 5.790789 6.572957 6.161731 5.545397 42 H 11.826001 4.755082 3.633829 2.541363 6.740683 43 H 6.624836 5.157579 4.669920 5.284437 5.936371 44 H 11.131635 6.907182 4.774192 5.187412 7.120211 45 H 4.583900 6.830714 6.003229 7.064333 6.643871 46 H 4.598433 5.584678 4.272466 5.816750 3.949097 47 H 2.675089 8.949161 7.735183 9.075665 8.161139 48 H 2.675708 8.056295 6.505110 8.163959 6.178444 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.975960 4.813305 0.000000 39 H 3.138742 4.680963 2.399227 0.000000 40 H 4.983205 6.188937 6.022904 4.948180 0.000000 41 H 4.512608 6.279898 4.738572 2.495027 4.297504 42 H 6.247676 7.042588 4.524048 5.261010 4.310054 43 H 6.831061 5.625373 6.643647 8.316984 9.352728 44 H 7.181944 8.308174 3.712311 4.570055 6.814488 45 H 7.951886 6.660356 7.495400 9.291955 11.200290 46 H 5.621385 5.091885 4.213498 5.939727 9.435940 47 H 9.706665 8.496443 8.828886 10.721121 13.289029 48 H 7.922999 7.342972 6.301491 8.004603 11.859322 41 42 43 44 45 41 H 0.000000 42 H 6.049498 0.000000 43 H 10.461551 7.597865 0.000000 44 H 5.549497 4.165601 9.359809 0.000000 45 H 11.635999 9.352404 2.295712 10.329273 0.000000 46 H 8.422945 7.820856 4.765812 7.324441 4.294328 47 H 13.173701 11.223611 4.716789 11.489324 2.455565 48 H 10.456992 10.005783 6.317096 8.902132 4.956452 46 47 48 46 H 0.000000 47 H 4.955742 0.000000 48 H 2.479242 4.302201 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833492 0.0627696 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4083009602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3661684823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000003 0.000074 -0.000024 Rot= 1.000000 0.000020 0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363464 A.U. after 7 cycles NFock= 7 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 0.000006294 0.000003164 0.000007901 2 9 -0.000002350 -0.000004423 0.000009289 3 9 -0.000006674 0.000002532 -0.000003461 4 8 -0.000021827 0.000005927 0.000004339 5 7 -0.000015862 0.000008395 0.000003315 6 7 -0.000012440 0.000000843 -0.000005251 7 7 0.000002216 0.000009757 0.000015910 8 7 -0.000001958 -0.000000091 0.000005247 9 7 0.000003749 -0.000005935 -0.000002906 10 6 0.000001339 -0.000000905 -0.000001895 11 6 0.000005142 -0.000004091 -0.000001753 12 6 -0.000002528 -0.000007033 -0.000004988 13 6 0.000002633 -0.000003599 0.000022107 14 6 -0.000000534 0.000009888 0.000008808 15 6 -0.000001421 -0.000007497 -0.000021729 16 6 0.000011990 0.000003197 -0.000026797 17 6 -0.000004623 0.000003205 -0.000005827 18 6 0.000020830 -0.000000876 0.000012867 19 6 -0.000019762 -0.000000958 -0.000010677 20 6 0.000008536 0.000004597 -0.000003606 21 6 0.000006394 -0.000008114 0.000019352 22 6 -0.000006377 -0.000002466 -0.000011213 23 6 0.000006734 -0.000005021 0.000021443 24 6 -0.000003781 -0.000002506 -0.000004873 25 6 0.000013164 -0.000003174 -0.000022564 26 6 -0.000012711 -0.000004932 -0.000003527 27 6 0.000000251 -0.000002545 0.000021758 28 6 0.000011336 0.000007152 -0.000018084 29 6 0.000003365 0.000005902 -0.000011123 30 6 -0.000002842 -0.000013644 0.000012862 31 6 -0.000000370 0.000018427 0.000000004 32 1 -0.000003147 -0.000002394 -0.000002198 33 1 -0.000000119 0.000003320 -0.000000765 34 1 0.000006528 -0.000000338 -0.000000368 35 1 -0.000000912 0.000000774 -0.000004495 36 1 -0.000001664 -0.000000869 -0.000004854 37 1 0.000002578 -0.000001092 -0.000005278 38 1 0.000009458 -0.000003115 0.000005146 39 1 -0.000001188 0.000004679 -0.000000247 40 1 0.000003158 -0.000000167 -0.000000037 41 1 0.000000703 0.000003366 0.000002315 42 1 0.000003095 -0.000008955 0.000004737 43 1 0.000000495 -0.000002816 -0.000002119 44 1 -0.000001559 0.000003339 0.000005383 45 1 -0.000000782 -0.000003349 -0.000000655 46 1 -0.000003257 0.000002807 -0.000002660 47 1 -0.000002210 -0.000001252 -0.000002636 48 1 0.000000913 0.000000883 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026797 RMS 0.000008257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024385 RMS 0.000004779 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= -5.64D-08 DEPred=-6.34D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 4.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00340 0.00526 0.00686 0.00752 Eigenvalues --- 0.00952 0.00992 0.01266 0.01507 0.01641 Eigenvalues --- 0.01702 0.01760 0.01792 0.01872 0.02024 Eigenvalues --- 0.02091 0.02107 0.02154 0.02159 0.02177 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02218 0.02245 0.02251 0.02277 0.02287 Eigenvalues --- 0.02297 0.02423 0.02501 0.02513 0.02541 Eigenvalues --- 0.02750 0.03778 0.03849 0.04881 0.05059 Eigenvalues --- 0.05448 0.05617 0.05687 0.05847 0.06459 Eigenvalues --- 0.07170 0.07730 0.08271 0.09285 0.12668 Eigenvalues --- 0.14772 0.15719 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16026 0.16046 0.16086 0.16248 0.16949 Eigenvalues --- 0.17594 0.18939 0.20250 0.21963 0.22349 Eigenvalues --- 0.22704 0.23149 0.23539 0.23727 0.23952 Eigenvalues --- 0.24201 0.24531 0.24847 0.24924 0.24983 Eigenvalues --- 0.25015 0.25229 0.25690 0.25889 0.26938 Eigenvalues --- 0.27486 0.28533 0.29000 0.29507 0.30220 Eigenvalues --- 0.31437 0.32645 0.33071 0.33544 0.34496 Eigenvalues --- 0.34537 0.34588 0.34655 0.34857 0.35183 Eigenvalues --- 0.35356 0.35490 0.35494 0.35557 0.35597 Eigenvalues --- 0.35667 0.35761 0.35886 0.36048 0.36059 Eigenvalues --- 0.36394 0.39456 0.40404 0.41972 0.42550 Eigenvalues --- 0.43070 0.43426 0.44978 0.45705 0.46624 Eigenvalues --- 0.46709 0.46937 0.47625 0.47651 0.47762 Eigenvalues --- 0.48219 0.48524 0.49582 0.50370 0.52147 Eigenvalues --- 0.52954 0.53418 0.54921 0.56714 0.61379 Eigenvalues --- 0.62606 0.65745 1.28218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.70829601D-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: 1.19327 0.16207 -0.32379 -0.10013 0.06858 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051763 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29864 0.00001 0.00003 0.00003 0.00006 3.29870 R2 3.24271 -0.00001 -0.00002 -0.00000 -0.00002 3.24269 R3 2.55627 0.00001 -0.00000 0.00002 0.00002 2.55628 R4 2.53340 0.00001 -0.00001 -0.00000 -0.00001 2.53339 R5 2.65733 -0.00001 -0.00000 -0.00003 -0.00003 2.65730 R6 1.83762 -0.00001 0.00000 -0.00001 -0.00001 1.83761 R7 2.55742 0.00000 -0.00004 0.00002 -0.00002 2.55740 R8 2.73884 0.00000 0.00001 -0.00002 -0.00000 2.73884 R9 2.53382 -0.00001 0.00001 -0.00001 -0.00001 2.53381 R10 2.45090 -0.00000 0.00001 -0.00001 0.00000 2.45091 R11 2.60610 0.00002 0.00000 0.00003 0.00003 2.60613 R12 2.49816 -0.00001 0.00001 -0.00002 -0.00001 2.49815 R13 2.50026 0.00001 0.00001 0.00001 0.00002 2.50028 R14 2.56097 0.00002 0.00001 0.00003 0.00003 2.56100 R15 2.19184 0.00000 0.00001 -0.00000 0.00001 2.19185 R16 2.94514 0.00000 -0.00002 0.00004 0.00002 2.94515 R17 2.92712 -0.00000 0.00001 -0.00002 -0.00000 2.92712 R18 2.90268 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89532 -0.00001 -0.00001 -0.00001 -0.00002 2.89530 R20 2.84856 -0.00000 -0.00001 0.00000 -0.00001 2.84855 R21 2.06643 0.00000 -0.00001 -0.00000 -0.00001 2.06643 R22 2.06299 0.00000 -0.00001 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00001 -0.00001 -0.00000 2.05798 R24 2.63384 -0.00001 -0.00002 -0.00001 -0.00002 2.63382 R25 2.63581 0.00001 0.00001 0.00001 0.00003 2.63584 R26 2.06072 0.00000 0.00001 -0.00000 0.00001 2.06073 R27 2.06467 0.00000 -0.00001 0.00001 -0.00000 2.06466 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61498 0.00001 -0.00001 0.00002 0.00001 2.61499 R30 2.62792 -0.00001 -0.00001 -0.00001 -0.00002 2.62791 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58420 -0.00001 0.00000 -0.00002 -0.00002 2.58419 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00002 2.78873 R34 2.61926 -0.00001 0.00001 -0.00002 -0.00001 2.61925 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61726 0.00001 0.00001 0.00001 0.00002 2.61728 R37 2.04677 -0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04154 0.00000 -0.00001 0.00001 -0.00000 2.04154 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64632 -0.00001 0.00001 -0.00001 -0.00000 2.64632 R41 2.64590 -0.00001 0.00000 -0.00001 -0.00001 2.64589 R42 2.04158 0.00000 -0.00001 0.00001 0.00000 2.04158 R43 2.61825 0.00001 0.00001 0.00001 0.00003 2.61827 R44 2.04910 0.00000 -0.00001 0.00001 -0.00001 2.04909 R45 2.61908 0.00001 -0.00000 0.00001 0.00000 2.61909 R46 2.04752 0.00000 -0.00000 0.00001 0.00001 2.04752 R47 2.64522 -0.00001 0.00000 -0.00002 -0.00001 2.64520 R48 2.04845 -0.00000 -0.00001 -0.00000 -0.00001 2.04844 R49 2.64413 -0.00000 0.00001 -0.00000 0.00001 2.64414 R50 2.04862 -0.00000 -0.00000 -0.00001 -0.00001 2.04861 R51 2.71245 0.00001 -0.00002 0.00001 -0.00000 2.71244 A1 1.56154 0.00000 -0.00002 0.00001 -0.00001 1.56153 A2 1.87540 0.00000 -0.00003 0.00004 0.00001 1.87540 A3 2.09737 -0.00001 0.00004 -0.00005 -0.00000 2.09737 A4 1.91077 0.00001 -0.00001 0.00003 0.00002 1.91078 A5 2.26803 0.00000 0.00001 0.00001 0.00002 2.26804 A6 1.95281 -0.00000 -0.00004 0.00002 -0.00002 1.95279 A7 1.79184 0.00001 -0.00002 0.00003 0.00001 1.79185 A8 1.79091 0.00001 -0.00008 0.00008 -0.00000 1.79091 A9 1.87543 0.00000 0.00001 0.00001 0.00002 1.87544 A10 1.90163 -0.00000 0.00008 -0.00008 0.00000 1.90163 A11 1.92956 -0.00001 0.00004 -0.00008 -0.00004 1.92952 A12 1.92491 -0.00000 -0.00007 0.00005 -0.00002 1.92489 A13 1.91024 -0.00000 -0.00006 0.00005 -0.00000 1.91024 A14 1.92161 0.00001 -0.00001 0.00005 0.00004 1.92165 A15 1.94464 0.00000 0.00003 0.00000 0.00003 1.94467 A16 1.96018 -0.00000 -0.00002 -0.00000 -0.00002 1.96016 A17 1.85623 -0.00000 -0.00005 0.00002 -0.00004 1.85619 A18 1.92559 -0.00000 -0.00001 -0.00001 -0.00002 1.92557 A19 1.89906 -0.00000 0.00002 -0.00001 0.00001 1.89907 A20 1.87456 0.00000 0.00004 0.00000 0.00004 1.87460 A21 1.93237 0.00000 0.00003 -0.00004 -0.00001 1.93237 A22 1.89715 -0.00001 0.00002 -0.00005 -0.00004 1.89711 A23 1.87814 0.00000 -0.00001 0.00005 0.00004 1.87819 A24 1.89944 0.00000 0.00001 -0.00000 0.00001 1.89945 A25 1.94844 0.00000 -0.00003 0.00004 0.00000 1.94844 A26 1.90754 -0.00000 -0.00002 0.00001 -0.00001 1.90753 A27 2.14529 0.00002 -0.00002 0.00009 0.00007 2.14536 A28 2.10654 -0.00002 0.00003 -0.00007 -0.00004 2.10650 A29 2.03134 -0.00001 -0.00001 -0.00002 -0.00003 2.03132 A30 1.92469 0.00000 0.00002 -0.00000 0.00002 1.92471 A31 1.92864 0.00000 -0.00001 0.00002 0.00001 1.92865 A32 1.91871 0.00000 -0.00002 0.00001 -0.00001 1.91870 A33 1.90050 -0.00000 -0.00000 -0.00001 -0.00001 1.90049 A34 1.89817 -0.00000 0.00001 -0.00001 -0.00001 1.89817 A35 1.89250 -0.00000 -0.00000 -0.00001 -0.00001 1.89249 A36 1.98574 -0.00000 0.00003 -0.00002 0.00000 1.98574 A37 2.11369 -0.00000 -0.00002 0.00000 -0.00002 2.11367 A38 2.18373 0.00001 -0.00000 0.00002 0.00002 2.18374 A39 2.08228 0.00000 -0.00003 0.00002 -0.00000 2.08227 A40 2.04220 -0.00001 0.00001 -0.00004 -0.00003 2.04217 A41 2.15869 0.00001 0.00001 0.00001 0.00003 2.15872 A42 2.13253 0.00000 0.00000 0.00001 0.00001 2.13254 A43 2.05923 0.00000 0.00001 -0.00001 0.00000 2.05924 A44 2.09139 -0.00000 -0.00001 0.00000 -0.00001 2.09138 A45 2.00358 -0.00000 0.00002 -0.00001 0.00001 2.00359 A46 2.07318 0.00000 -0.00000 0.00001 0.00001 2.07319 A47 2.20634 0.00000 -0.00002 -0.00000 -0.00002 2.20632 A48 2.04672 -0.00000 -0.00000 -0.00000 -0.00001 2.04671 A49 2.11194 -0.00000 0.00001 -0.00001 0.00000 2.11194 A50 2.12453 0.00000 -0.00000 0.00001 0.00001 2.12453 A51 2.06661 0.00000 0.00000 0.00001 0.00001 2.06662 A52 2.12028 -0.00000 -0.00000 -0.00000 -0.00001 2.12027 A53 2.09630 -0.00000 0.00000 -0.00001 -0.00000 2.09629 A54 1.92798 -0.00001 0.00006 -0.00007 -0.00001 1.92797 A55 2.14134 -0.00000 -0.00006 0.00000 -0.00006 2.14128 A56 2.21385 0.00001 0.00000 0.00007 0.00007 2.21392 A57 1.92108 0.00000 0.00001 0.00001 0.00002 1.92110 A58 2.11114 -0.00000 -0.00000 0.00001 0.00001 2.11114 A59 2.25087 -0.00000 -0.00001 -0.00001 -0.00002 2.25085 A60 2.06837 0.00000 0.00001 0.00001 0.00002 2.06839 A61 2.08435 -0.00000 0.00000 -0.00001 -0.00001 2.08435 A62 2.13046 -0.00000 -0.00001 -0.00001 -0.00001 2.13045 A63 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A64 2.08415 0.00000 -0.00002 0.00001 -0.00001 2.08414 A65 2.07758 -0.00000 0.00001 -0.00001 0.00001 2.07759 A66 2.00314 -0.00001 0.00006 -0.00007 -0.00001 2.00313 A67 2.12355 0.00001 -0.00003 0.00004 0.00001 2.12355 A68 2.15648 0.00000 -0.00002 0.00003 0.00000 2.15649 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10726 A70 2.10158 -0.00000 -0.00000 -0.00001 -0.00001 2.10157 A71 2.07427 0.00000 0.00001 0.00001 0.00002 2.07429 A72 2.10711 0.00000 0.00000 0.00001 0.00001 2.10712 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07712 A74 2.09895 -0.00000 -0.00000 -0.00000 -0.00001 2.09894 A75 2.08875 0.00000 -0.00002 0.00001 -0.00001 2.08874 A76 2.09955 -0.00000 0.00000 -0.00000 0.00000 2.09955 A77 2.09487 -0.00000 0.00001 -0.00000 0.00001 2.09488 A78 2.08888 -0.00000 -0.00002 -0.00000 -0.00002 2.08885 A79 2.09997 0.00000 0.00001 0.00001 0.00002 2.09998 A80 2.09434 -0.00000 0.00001 -0.00001 0.00001 2.09435 A81 2.09676 -0.00000 0.00003 -0.00000 0.00002 2.09678 A82 2.09248 0.00000 -0.00002 0.00000 -0.00002 2.09247 A83 2.09394 -0.00000 -0.00001 0.00000 -0.00001 2.09393 A84 3.14126 -0.00000 -0.00008 0.00001 -0.00006 3.14120 A85 3.14069 0.00002 0.00001 0.00055 0.00056 3.14125 D1 0.00694 -0.00000 -0.00003 -0.00007 -0.00010 0.00683 D2 3.14013 -0.00000 -0.00005 0.00002 -0.00002 3.14011 D3 -0.00547 0.00000 0.00004 0.00004 0.00008 -0.00539 D4 3.12261 0.00000 -0.00003 0.00001 -0.00001 3.12259 D5 -2.84092 0.00001 -0.00014 0.00029 0.00015 -2.84077 D6 -0.75537 0.00000 -0.00017 0.00031 0.00014 -0.75523 D7 1.35861 0.00001 -0.00010 0.00027 0.00017 1.35878 D8 3.03716 -0.00000 0.00014 -0.00004 0.00010 3.03727 D9 0.01037 -0.00000 -0.00015 0.00000 -0.00015 0.01023 D10 -1.02857 -0.00000 -0.00002 -0.00005 -0.00007 -1.02864 D11 1.05696 -0.00000 0.00003 -0.00011 -0.00009 1.05687 D12 3.12091 -0.00000 0.00001 -0.00011 -0.00010 3.12081 D13 1.97168 0.00000 0.00034 -0.00011 0.00024 1.97192 D14 -2.22597 -0.00000 0.00039 -0.00017 0.00022 -2.22575 D15 -0.16202 -0.00000 0.00037 -0.00016 0.00021 -0.16181 D16 -0.01657 0.00000 0.00018 -0.00005 0.00013 -0.01643 D17 3.13109 0.00000 0.00000 -0.00003 -0.00003 3.13107 D18 -3.02862 0.00000 -0.00015 0.00000 -0.00015 -3.02877 D19 0.11904 -0.00000 -0.00033 0.00003 -0.00031 0.11873 D20 -0.00629 0.00000 0.00001 0.00008 0.00010 -0.00620 D21 -3.13910 0.00000 0.00003 -0.00002 0.00001 -3.13908 D22 0.00194 -0.00000 0.00002 -0.00005 -0.00003 0.00191 D23 -3.12659 -0.00000 0.00005 -0.00004 0.00001 -3.12658 D24 -0.00113 0.00000 0.00007 0.00005 0.00012 -0.00101 D25 3.13511 0.00000 0.00006 -0.00002 0.00004 3.13515 D26 0.01468 -0.00000 -0.00013 0.00008 -0.00005 0.01462 D27 -3.13330 0.00000 0.00006 0.00005 0.00011 -3.13318 D28 -0.00838 -0.00000 0.00004 -0.00008 -0.00005 -0.00842 D29 3.13868 0.00000 0.00005 -0.00001 0.00004 3.13872 D30 -0.91639 0.00000 0.00013 -0.00012 0.00000 -0.91639 D31 1.25404 -0.00000 0.00012 -0.00014 -0.00002 1.25402 D32 -2.98332 0.00000 0.00012 -0.00013 -0.00000 -2.98333 D33 -2.98701 0.00001 0.00006 -0.00006 0.00000 -2.98701 D34 -0.81658 0.00000 0.00005 -0.00007 -0.00002 -0.81660 D35 1.22924 0.00001 0.00005 -0.00006 -0.00000 1.22924 D36 1.17957 -0.00000 0.00015 -0.00018 -0.00004 1.17954 D37 -2.93318 -0.00001 0.00014 -0.00020 -0.00006 -2.93324 D38 -0.88736 -0.00000 0.00014 -0.00019 -0.00004 -0.88741 D39 1.23255 -0.00001 0.00011 -0.00016 -0.00005 1.23249 D40 -0.85161 -0.00000 0.00006 -0.00007 -0.00001 -0.85161 D41 -2.95857 -0.00000 0.00010 -0.00010 0.00000 -2.95856 D42 -2.99611 -0.00001 0.00013 -0.00017 -0.00004 -2.99615 D43 1.20293 -0.00000 0.00008 -0.00008 0.00000 1.20293 D44 -0.90403 -0.00000 0.00012 -0.00011 0.00001 -0.90402 D45 -0.88628 -0.00000 0.00001 -0.00004 -0.00003 -0.88631 D46 -2.97043 0.00000 -0.00003 0.00005 0.00001 -2.97042 D47 1.20579 0.00000 0.00000 0.00002 0.00002 1.20582 D48 -3.06704 -0.00000 0.00016 -0.00018 -0.00002 -3.06706 D49 0.06905 -0.00000 0.00024 -0.00019 0.00005 0.06910 D50 1.15364 -0.00000 0.00015 -0.00017 -0.00002 1.15362 D51 -1.99345 -0.00000 0.00024 -0.00019 0.00006 -1.99340 D52 -0.96496 -0.00000 0.00028 -0.00030 -0.00002 -0.96498 D53 2.17113 -0.00000 0.00037 -0.00031 0.00006 2.17119 D54 1.11879 -0.00000 -0.00000 -0.00014 -0.00014 1.11865 D55 -0.98330 -0.00000 -0.00001 -0.00014 -0.00015 -0.98345 D56 -3.07157 -0.00000 0.00001 -0.00016 -0.00015 -3.07172 D57 -1.07099 0.00000 0.00001 -0.00013 -0.00012 -1.07111 D58 3.11011 0.00000 0.00000 -0.00014 -0.00013 3.10998 D59 1.02183 -0.00000 0.00002 -0.00015 -0.00013 1.02171 D60 -3.12333 -0.00000 -0.00004 -0.00013 -0.00016 -3.12349 D61 1.05777 -0.00000 -0.00004 -0.00013 -0.00017 1.05760 D62 -1.03050 -0.00000 -0.00003 -0.00014 -0.00017 -1.03067 D63 1.93045 -0.00000 0.00004 -0.00005 -0.00000 1.93045 D64 -1.22054 0.00000 0.00003 0.00006 0.00009 -1.22045 D65 -2.17180 -0.00000 0.00006 -0.00005 0.00000 -2.17179 D66 0.96040 0.00000 0.00004 0.00005 0.00009 0.96049 D67 -0.10441 -0.00000 0.00009 -0.00007 0.00003 -0.10438 D68 3.02779 0.00000 0.00008 0.00004 0.00012 3.02791 D69 -0.00363 0.00000 0.00003 0.00005 0.00008 -0.00355 D70 3.13167 0.00000 0.00006 0.00002 0.00008 3.13175 D71 -3.13995 -0.00000 -0.00006 0.00007 0.00001 -3.13994 D72 -0.00465 -0.00000 -0.00002 0.00003 0.00001 -0.00464 D73 -3.13366 -0.00000 -0.00003 -0.00004 -0.00007 -3.13373 D74 0.01553 -0.00000 -0.00005 -0.00004 -0.00009 0.01544 D75 0.00278 -0.00000 0.00005 -0.00005 -0.00000 0.00278 D76 -3.13122 -0.00000 0.00004 -0.00005 -0.00002 -3.13123 D77 3.13841 0.00000 0.00003 -0.00002 0.00000 3.13841 D78 -0.00159 0.00000 0.00003 -0.00002 0.00001 -0.00159 D79 0.00297 0.00000 -0.00001 0.00001 0.00001 0.00298 D80 -3.13703 0.00000 -0.00001 0.00002 0.00001 -3.13702 D81 0.00056 0.00000 -0.00004 0.00003 -0.00001 0.00055 D82 -3.14089 -0.00000 0.00000 0.00001 0.00001 -3.14088 D83 3.13442 0.00000 -0.00003 0.00003 0.00000 3.13442 D84 -0.00703 0.00000 0.00001 0.00001 0.00002 -0.00700 D85 0.00329 -0.00000 -0.00004 -0.00001 -0.00005 0.00324 D86 -3.12340 0.00000 0.00003 0.00002 0.00005 -3.12334 D87 3.13065 -0.00000 -0.00007 -0.00002 -0.00009 3.13056 D88 0.00397 0.00000 -0.00000 0.00001 0.00001 0.00398 D89 -2.93025 0.00000 0.00060 0.00024 0.00084 -2.92941 D90 0.21298 0.00001 0.00052 0.00030 0.00082 0.21380 D91 0.22608 0.00000 0.00063 0.00025 0.00088 0.22696 D92 -2.91387 0.00001 0.00055 0.00031 0.00086 -2.91301 D93 -3.14141 0.00000 -0.00003 0.00003 -0.00000 -3.14141 D94 0.00071 -0.00000 0.00002 -0.00004 -0.00002 0.00069 D95 -0.00142 0.00000 -0.00003 0.00003 -0.00001 -0.00142 D96 3.14070 -0.00000 0.00002 -0.00004 -0.00003 3.14068 D97 3.13972 -0.00000 0.00006 -0.00005 0.00000 3.13973 D98 -0.00240 0.00000 0.00001 0.00002 0.00002 -0.00238 D99 -0.00201 -0.00000 0.00002 -0.00003 -0.00002 -0.00203 D100 3.13905 0.00000 -0.00004 0.00004 0.00000 3.13905 D101 -3.13046 0.00000 -0.00003 0.00003 -0.00000 -3.13046 D102 0.02447 0.00000 0.00000 0.00003 0.00003 0.02450 D103 0.00950 -0.00000 0.00005 -0.00004 0.00002 0.00951 D104 -3.11876 -0.00000 0.00009 -0.00004 0.00005 -3.11871 D105 3.13251 -0.00000 0.00004 -0.00002 0.00002 3.13253 D106 -0.00684 -0.00000 0.00004 -0.00002 0.00001 -0.00683 D107 -0.00748 0.00000 -0.00004 0.00004 -0.00000 -0.00748 D108 3.13635 0.00000 -0.00005 0.00004 -0.00001 3.13634 D109 -0.00512 0.00000 -0.00003 0.00002 -0.00002 -0.00514 D110 -3.14003 0.00000 0.00001 -0.00000 0.00001 -3.14002 D111 3.12334 0.00000 -0.00007 0.00002 -0.00005 3.12329 D112 -0.01157 -0.00000 -0.00002 -0.00000 -0.00002 -0.01159 D113 0.00112 -0.00000 0.00001 -0.00002 -0.00001 0.00111 D114 -3.13859 -0.00000 -0.00001 -0.00000 -0.00001 -3.13861 D115 3.14045 -0.00000 0.00002 -0.00002 -0.00000 3.14045 D116 0.00073 -0.00000 -0.00001 -0.00000 -0.00001 0.00072 D117 -0.00139 0.00000 0.00000 0.00000 0.00001 -0.00138 D118 -3.14009 -0.00000 0.00003 -0.00002 0.00001 -3.14008 D119 3.13354 0.00000 -0.00004 0.00002 -0.00002 3.13352 D120 -0.00516 -0.00000 -0.00001 -0.00000 -0.00002 -0.00517 D121 0.00337 0.00000 0.00001 -0.00000 0.00000 0.00338 D122 -3.14111 0.00000 -0.00002 0.00002 0.00000 -3.14111 D123 -3.14009 -0.00000 0.00003 -0.00002 0.00001 -3.14008 D124 -0.00139 0.00000 0.00000 0.00001 0.00001 -0.00139 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003255 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-2.686661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760017 -1.707487 2.595261 2 9 0 -3.550070 -0.985798 1.770033 3 9 0 -6.992579 -0.953911 -1.395179 4 8 0 -0.814839 0.232938 -1.269178 5 7 0 -2.113866 2.018001 0.700155 6 7 0 1.554256 -1.054902 0.250493 7 7 0 -1.846282 2.724846 -0.422450 8 7 0 -3.653386 3.571563 0.627768 9 7 0 8.628124 0.998274 -1.668359 10 6 0 -1.513002 -0.223839 -0.137245 11 6 0 -0.879467 -1.583550 0.285566 12 6 0 -1.361792 0.816085 1.000727 13 6 0 -2.998470 -0.432526 -0.467757 14 6 0 -0.817740 -2.562225 -0.891633 15 6 0 0.487914 -1.412353 0.896448 16 6 0 -3.943266 -0.798391 0.489352 17 6 0 -3.470559 -0.253406 -1.767981 18 6 0 2.656799 -0.986665 1.076129 19 6 0 -5.286722 -0.979595 0.211556 20 6 0 -4.810043 -0.425021 -2.099908 21 6 0 -3.197239 2.528978 1.302689 22 6 0 2.414562 -1.304598 2.383904 23 6 0 -5.696195 -0.785159 -1.098270 24 6 0 3.951453 -0.574474 0.500147 25 6 0 -2.796415 3.643992 -0.419603 26 6 0 5.149618 -0.723051 1.209625 27 6 0 3.986876 -0.019586 -0.784865 28 6 0 6.354271 -0.318196 0.657720 29 6 0 5.186323 0.386751 -1.347985 30 6 0 6.375721 0.240063 -0.625743 31 6 0 7.621369 0.659323 -1.202669 32 1 0 -1.532509 -2.000798 1.057055 33 1 0 -0.306890 1.078990 1.099918 34 1 0 -1.726735 0.427914 1.950540 35 1 0 -0.156764 -2.177292 -1.668876 36 1 0 -1.812972 -2.713125 -1.316438 37 1 0 -0.436527 -3.528466 -0.553104 38 1 0 -1.008933 1.180569 -1.368797 39 1 0 -2.756610 0.021598 -2.534491 40 1 0 -5.984208 -1.260220 0.990282 41 1 0 -5.164197 -0.283566 -3.113656 42 1 0 -3.605065 2.119139 2.215288 43 1 0 3.099140 -1.311850 3.219001 44 1 0 -2.865752 4.390544 -1.197440 45 1 0 5.150654 -1.169528 2.197772 46 1 0 3.060171 0.090634 -1.335361 47 1 0 7.277691 -0.437906 1.212693 48 1 0 5.205729 0.818099 -2.342362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447323 0.000000 3 F 8.751812 4.676585 0.000000 4 O 4.602099 4.266569 6.291975 0.000000 5 N 5.072464 3.497160 6.084778 2.958411 0.000000 6 N 2.560199 5.326154 8.704413 3.095245 4.806250 7 N 5.961959 4.634517 6.400299 2.826735 1.353319 8 N 7.156642 4.699466 5.976825 4.775162 2.188359 9 N 9.349156 12.808883 15.744587 9.482333 11.047174 10 C 3.851547 2.892738 5.669318 1.406183 2.467413 11 C 2.835129 3.113369 6.371145 2.391869 3.829725 12 C 3.662380 2.937205 6.370165 2.406592 1.449331 13 C 5.013365 2.370248 4.133384 2.419372 2.855105 14 C 3.921520 4.127373 6.400692 2.820548 5.019184 15 C 1.745597 4.153361 7.837059 3.015640 4.309886 16 C 5.232799 1.352726 3.588028 3.734049 3.364997 17 C 6.249000 3.613898 3.610306 2.745575 3.618232 18 C 2.534784 6.245536 9.960870 4.363504 5.650541 19 C 6.540254 2.333420 2.343545 4.864211 4.392190 20 C 7.396952 4.108339 2.353684 4.133362 4.591088 21 C 5.939550 3.563222 5.814947 4.190719 1.340836 22 C 1.715958 6.004607 10.143902 5.112539 5.863560 23 C 7.495034 3.587934 1.340613 4.989325 4.891331 24 C 3.982271 7.619359 11.113418 5.147812 6.599168 25 C 7.097601 5.176626 6.300813 4.035307 2.088918 26 C 4.707197 8.721678 12.420597 6.529405 7.780175 27 C 4.968589 8.016646 11.036026 4.832680 6.601219 28 C 6.081108 9.988939 13.518762 7.443980 8.784587 29 C 6.287067 9.377126 12.252561 6.003650 7.755554 30 C 6.760469 10.284152 13.443550 7.219294 8.774517 31 C 8.191717 11.676662 14.703981 8.447239 10.012070 32 H 2.776289 2.368357 6.076330 3.303936 4.076285 33 H 3.337484 3.902643 7.420015 2.566405 2.075262 34 H 3.340589 2.314242 6.390023 3.352038 2.059541 35 H 4.386807 4.975970 6.949815 2.530224 5.200292 36 H 4.788838 3.940491 5.470773 3.110915 5.151771 37 H 3.828823 4.642874 7.093606 3.847603 5.928527 38 H 5.213809 4.582878 6.353009 0.972420 2.490528 39 H 6.455289 4.491476 4.493672 2.327263 3.855085 40 H 6.946983 2.570670 2.607884 5.835842 5.080399 41 H 8.349586 5.191238 2.597211 4.752451 5.398786 42 H 5.817335 3.137182 5.827037 4.846093 2.128270 43 H 2.452973 6.813062 11.102322 6.152183 6.678916 44 H 8.044673 6.178935 6.755220 4.636494 3.129722 45 H 4.441294 8.713169 12.665460 7.040864 8.073193 46 H 4.896299 7.382239 10.107049 3.878187 5.884618 47 H 6.782581 10.855930 14.515779 8.491099 9.720880 48 H 7.107958 9.840216 12.362681 6.143401 8.017054 6 7 8 9 10 6 N 0.000000 7 N 5.128645 0.000000 8 N 6.976105 2.255108 0.000000 9 N 7.611645 10.688617 12.756548 0.000000 10 C 3.201418 2.981134 4.423976 10.328616 0.000000 11 C 2.490724 4.471945 5.864036 10.043800 1.558509 12 C 3.544965 2.429719 3.603215 10.341936 1.548963 13 C 4.650865 3.361337 4.202596 11.775666 1.536035 14 C 3.033618 5.406585 6.926242 10.124466 2.553535 15 C 1.296963 4.929947 6.485520 8.868618 2.546517 16 C 5.508684 4.200229 4.381744 12.881133 2.574669 17 C 5.474065 3.649482 4.517015 12.163666 2.547980 18 C 1.379106 6.024848 7.797237 6.865051 4.409242 19 C 6.841503 5.095241 4.853252 14.179880 3.864426 20 C 6.813621 4.638902 4.975014 13.520220 3.842265 21 C 6.043841 2.199898 1.323091 12.288588 3.533846 22 C 2.313853 6.501295 7.980035 7.767394 4.790615 23 C 7.379767 5.253446 5.112074 14.446167 4.328713 24 C 2.457578 6.734273 8.662533 5.389547 5.512665 25 C 6.438708 1.321964 1.355224 11.793189 4.084971 26 C 3.735866 7.968330 9.811990 4.831745 6.815701 27 C 2.839275 6.456700 8.559526 4.832990 5.541641 28 C 4.873266 8.813396 10.737054 3.509152 7.907899 29 C 4.222015 7.468657 9.601411 3.510355 6.835179 30 C 5.068653 8.591670 10.642047 2.595237 7.917435 31 C 6.469939 9.721705 11.787780 1.159875 9.238606 32 H 3.327669 4.961764 5.977760 10.938957 2.141102 33 H 2.956160 2.719590 4.199390 9.354376 2.163942 34 H 3.981683 3.304734 3.917172 10.983845 2.197570 35 H 2.805589 5.332824 7.109871 9.341225 2.828649 36 H 4.067334 5.511067 6.831132 11.086696 2.770744 37 H 3.275287 6.411583 7.883721 10.193286 3.500328 38 H 3.766877 1.995374 4.086105 9.643435 1.934727 39 H 5.243906 3.549221 4.838010 11.459330 2.711750 40 H 7.577458 5.915995 5.376827 15.022963 4.726212 41 H 7.553149 5.225103 5.580576 13.926957 4.711031 42 H 6.368167 3.227671 2.152228 12.883710 3.924371 43 H 3.356297 7.349305 8.726902 7.732569 5.806893 44 H 7.161415 2.101066 2.149996 11.993267 4.924072 45 H 4.091347 8.425487 10.121955 5.633750 7.123970 46 H 2.468799 5.643205 7.812976 5.651265 4.737962 47 H 5.836456 9.794058 11.657891 3.490952 8.896316 48 H 4.854306 7.553318 9.741004 3.492783 7.147694 11 12 13 14 15 11 C 0.000000 12 C 2.549969 0.000000 13 C 2.526366 2.528673 0.000000 14 C 1.532127 3.910242 3.077478 0.000000 15 C 1.507387 2.897968 3.869882 2.494829 0.000000 16 C 3.169365 3.087401 1.393756 3.845406 4.491997 17 C 3.563719 3.640941 1.394824 3.624373 4.910381 18 C 3.672389 4.405073 5.888354 4.292656 2.217557 19 C 4.449060 4.387748 2.448847 4.867601 5.831189 20 C 4.741530 4.800492 2.438396 4.686796 6.166143 21 C 4.829026 2.528646 3.456081 6.033027 5.411051 22 C 3.915541 4.546573 6.180080 4.770592 2.436413 23 C 5.074771 5.075118 2.792780 5.196151 6.528053 24 C 4.939844 5.514962 7.018433 5.351019 3.585414 25 C 5.612410 3.474556 4.081806 6.531087 6.171339 26 C 6.159887 6.694105 8.324023 6.588415 4.722786 27 C 5.222365 5.700432 7.004722 5.436980 4.124239 28 C 7.352999 7.806528 9.420910 7.672934 5.972296 29 C 6.583645 6.969834 8.272657 6.704737 5.509020 30 C 7.536166 7.927566 9.399616 7.724597 6.301889 31 C 8.916812 9.250768 10.701084 9.038456 7.719088 32 H 1.093507 2.822613 2.633168 2.150228 2.110491 33 H 2.842558 1.091685 3.462209 4.181590 2.622957 34 H 2.745176 1.089038 2.864582 4.224352 3.066327 35 H 2.166719 4.187980 3.544317 1.090491 2.753476 36 H 2.171126 4.245956 2.706806 1.092574 3.447165 37 H 2.163854 4.705914 4.019413 1.092496 2.726487 38 H 3.223977 2.423221 2.715180 3.777929 3.754348 39 H 3.748718 3.882588 2.129816 3.624133 4.935027 40 H 5.163288 5.067334 3.424265 5.650594 6.474589 41 H 5.621706 5.709261 3.422476 5.387148 7.021499 42 H 4.986243 2.864504 3.752024 6.271947 5.564463 43 H 4.950573 5.417450 7.179571 5.814009 3.496120 44 H 6.467955 4.457645 4.879760 7.254576 7.021756 45 H 6.339582 6.912852 8.605605 6.863364 4.847015 46 H 4.577231 5.053449 6.142765 4.719402 3.722425 47 H 8.289227 8.732588 10.412656 8.630001 6.866632 48 H 7.050073 7.369436 8.508060 7.057860 6.141872 16 17 18 19 20 16 C 0.000000 17 C 2.369813 0.000000 18 C 6.628772 6.794935 0.000000 19 C 1.383791 2.782870 7.990435 0.000000 20 C 2.755898 1.390628 8.133658 2.424385 0.000000 21 C 3.505632 4.152755 6.832338 4.226889 4.785908 22 C 6.653387 7.278585 1.367492 8.008402 8.548284 23 C 2.365053 2.384267 8.633720 1.386045 1.385006 24 C 7.897901 7.767480 1.475732 9.251555 9.140374 25 C 4.677203 4.178792 7.308744 5.289381 4.840970 26 C 9.121678 9.132040 2.510271 10.487094 10.499366 27 C 8.069530 7.525591 2.483474 9.376251 8.903904 28 C 10.310103 10.120055 3.780637 11.668300 11.500341 29 C 9.387746 8.690673 3.763123 10.676317 10.057420 30 C 10.430883 9.924588 4.269848 11.755900 11.302071 31 C 11.778313 11.143766 5.705187 13.088350 12.510830 32 H 2.753148 3.845809 4.310352 3.981437 4.815779 33 H 4.137703 4.473134 3.612610 5.461290 5.725324 34 H 2.924365 4.163234 4.688390 4.204599 5.161437 35 H 4.571314 3.833065 4.107163 5.593475 4.990916 36 H 3.386036 3.000284 5.355735 4.172149 3.851192 37 H 4.564784 4.626802 4.322478 5.532255 5.581364 38 H 3.997413 2.876671 4.910413 5.046118 4.190571 39 H 3.350248 1.083000 6.584692 3.865829 2.145908 40 H 2.151664 3.865245 8.645762 1.082428 3.409618 41 H 3.838930 2.163368 8.900372 3.399486 1.083106 42 H 3.406643 4.638264 7.081995 4.055252 5.152247 43 H 7.570344 8.315722 2.212083 8.915032 9.572484 44 H 5.561596 4.717795 8.036297 6.056795 5.271090 45 H 9.260444 9.533719 2.740590 10.626379 10.873814 46 H 7.291644 6.554079 2.671809 8.556224 7.924059 47 H 11.250024 11.155417 4.655365 12.615869 12.533428 48 H 9.712660 8.761051 4.630367 10.947408 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.881689 0.000000 23 C 4.795090 8.841930 0.000000 24 C 7.834493 2.538435 9.781433 0.000000 25 C 2.090504 7.713785 5.337292 8.010937 0.000000 26 C 8.958481 3.032764 11.088819 1.400370 9.212214 27 C 7.903453 3.763578 9.718342 1.400147 7.718047 28 C 9.987679 4.412936 12.186685 2.421579 10.029687 29 C 9.049825 4.946748 10.948284 2.421663 8.671540 30 C 10.029932 5.209100 12.124583 2.794311 9.785565 31 C 11.261204 6.620523 13.396079 4.229672 10.865158 32 H 4.832239 4.221918 4.843499 5.693714 5.970061 33 H 3.240015 3.838804 6.111603 4.607293 3.884058 34 H 2.645102 4.509960 5.150088 5.945606 4.135813 35 H 6.342213 4.878355 5.740114 4.914381 6.512740 36 H 6.021268 5.792109 4.340975 6.411116 6.494953 37 H 6.910726 4.658359 5.957101 5.393493 7.551891 38 H 3.707253 5.655010 5.089960 5.583776 3.188183 39 H 4.604895 7.258817 3.369681 7.386639 4.194767 40 H 4.714108 8.513723 2.161177 9.971350 6.016734 41 H 5.593159 9.418241 2.143920 9.810161 5.318837 42 H 1.080336 6.927216 4.877237 8.203550 3.149879 43 H 7.620276 1.079855 9.811939 2.943183 8.518062 44 H 3.134638 8.552332 5.899928 8.602761 1.080360 45 H 9.174281 2.745740 11.343093 2.161968 9.652799 46 H 7.215263 4.024477 8.803248 2.146122 6.911191 47 H 10.887362 5.076702 13.182672 3.404443 10.991537 48 H 9.317907 5.885069 11.089191 3.404751 8.701551 26 27 28 29 30 26 C 0.000000 27 C 2.413467 0.000000 28 C 1.385531 2.788330 0.000000 29 C 2.788258 1.385961 2.425677 0.000000 30 C 2.408213 2.408177 1.399782 1.399221 0.000000 31 C 3.720172 3.720890 2.454003 2.454559 1.435362 32 H 6.804906 6.146664 8.074152 7.525113 8.390075 33 H 5.747423 4.816191 6.820465 6.053661 6.952624 34 H 7.011270 6.350436 8.217708 7.659787 8.504252 35 H 6.209532 4.754674 7.159810 5.935139 7.043088 36 H 7.669358 6.416850 8.737097 7.655088 8.732300 37 H 6.494812 5.650880 7.608342 6.897623 7.785487 38 H 6.942606 5.171020 7.782663 6.245941 7.481296 39 H 8.779598 6.966885 9.659908 8.039360 9.332229 40 H 11.148934 10.203569 12.378856 11.530862 12.555087 41 H 11.191903 9.446432 12.120214 10.521416 11.816666 42 H 9.259259 8.438757 10.370873 9.642956 10.546017 43 H 2.930654 4.299879 4.259505 5.300843 5.284550 44 H 9.807598 8.159533 10.517732 8.993828 10.146830 45 H 1.084333 3.401892 2.131953 3.872425 3.385258 46 H 3.391877 1.083502 3.871771 2.146711 3.393929 47 H 2.147093 3.872298 1.083987 3.407484 2.157090 48 H 3.872326 2.147817 3.407464 1.084077 2.156337 31 32 33 34 35 31 C 0.000000 32 H 9.796739 0.000000 33 H 8.266518 3.314978 0.000000 34 H 9.868299 2.595127 1.778600 0.000000 35 H 8.292352 3.058517 4.276931 4.727799 0.000000 36 H 10.019638 2.493900 4.742067 4.532848 1.776050 37 H 9.104351 2.475391 4.896728 4.856523 1.774510 38 H 8.647624 4.034847 2.568605 3.478466 3.477279 39 H 10.482504 4.299735 4.508673 4.619658 3.513346 40 H 13.914216 4.513373 6.141324 4.679527 6.470799 41 H 12.961929 5.790758 6.572990 6.161853 5.545085 42 H 11.825664 4.755090 3.633720 2.541350 6.740685 43 H 6.624745 5.157599 4.669868 5.284396 5.936434 44 H 11.131116 6.907210 4.774099 5.187444 7.120206 45 H 4.583899 6.830587 6.003824 7.064801 6.643437 46 H 4.598428 5.584842 4.271362 5.815958 3.950113 47 H 2.675070 8.949105 7.735603 9.075998 8.160884 48 H 2.675710 8.056431 6.504331 8.163352 6.179182 36 37 38 39 40 36 H 0.000000 37 H 1.772586 0.000000 38 H 3.976189 4.813317 0.000000 39 H 3.138920 4.680987 2.399257 0.000000 40 H 4.983081 6.189002 6.022961 4.948179 0.000000 41 H 4.512589 6.279862 4.738612 2.495002 4.297508 42 H 6.247837 7.042662 4.523989 5.261175 4.310572 43 H 6.831005 5.625220 6.643516 8.316884 9.352917 44 H 7.182244 8.308251 3.712288 4.570264 6.814839 45 H 7.951381 6.659467 7.495591 9.291820 11.200509 46 H 5.622184 5.092809 4.212681 5.939496 9.435794 47 H 9.706352 8.495808 8.829025 10.720994 13.289229 48 H 7.923651 7.343645 6.300892 8.004384 11.859200 41 42 43 44 45 41 H 0.000000 42 H 6.049920 0.000000 43 H 10.461484 7.597730 0.000000 44 H 5.549959 4.165642 9.359604 0.000000 45 H 11.635822 9.352981 2.296056 10.329793 0.000000 46 H 8.422742 7.819675 4.765574 7.322897 4.294317 47 H 13.173522 11.223995 4.716920 11.489652 2.455593 48 H 10.456765 10.004748 6.316895 8.900676 4.956462 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479249 4.302207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833326 0.0627707 0.0597121 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3984127820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3562809786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000011 0.000016 -0.000024 Rot= 1.000000 0.000016 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3156 2854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2811 2472. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363466 A.U. after 6 cycles NFock= 6 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 0.000001162 -0.000005343 -0.000005503 2 9 0.000001236 -0.000002791 0.000005233 3 9 -0.000009420 0.000001622 -0.000003004 4 8 -0.000008765 0.000003720 0.000000136 5 7 -0.000007352 0.000015971 0.000020230 6 7 -0.000006453 -0.000006079 0.000003912 7 7 -0.000003528 -0.000000156 0.000001002 8 7 0.000005527 -0.000006263 0.000001348 9 7 -0.000011320 0.000009549 0.000008366 10 6 -0.000000677 -0.000006419 0.000003316 11 6 0.000003792 0.000006061 -0.000004889 12 6 -0.000002777 -0.000007179 -0.000010088 13 6 -0.000001598 -0.000002420 0.000006967 14 6 -0.000001649 0.000006027 0.000001802 15 6 0.000000413 0.000001621 -0.000005384 16 6 0.000013231 0.000001720 -0.000009847 17 6 0.000000711 0.000004649 -0.000001192 18 6 0.000010522 -0.000001347 0.000004468 19 6 -0.000018939 -0.000000101 -0.000012876 20 6 -0.000000691 0.000001114 -0.000000677 21 6 -0.000000249 -0.000013775 0.000001005 22 6 -0.000001446 0.000002735 -0.000004651 23 6 0.000014395 -0.000000585 0.000014992 24 6 0.000001665 -0.000004184 -0.000004319 25 6 0.000009011 0.000004301 -0.000000947 26 6 -0.000005814 -0.000001114 -0.000010165 27 6 -0.000000704 -0.000000952 0.000012061 28 6 -0.000004171 0.000004297 -0.000012695 29 6 0.000004203 0.000001965 0.000001887 30 6 -0.000006007 0.000006329 0.000011370 31 6 0.000020764 -0.000014275 -0.000018064 32 1 -0.000000818 -0.000006020 0.000001590 33 1 0.000002002 0.000000122 -0.000000812 34 1 0.000001059 0.000000887 0.000001127 35 1 -0.000001678 0.000001107 -0.000001258 36 1 -0.000002834 -0.000000267 -0.000005013 37 1 0.000001968 -0.000001224 -0.000006059 38 1 0.000007498 0.000002401 0.000002508 39 1 -0.000002108 0.000003081 0.000001065 40 1 0.000003520 -0.000000631 0.000000289 41 1 0.000000203 0.000003724 0.000002438 42 1 -0.000000280 -0.000001699 0.000006539 43 1 0.000001505 -0.000001812 -0.000002584 44 1 -0.000002261 0.000002974 0.000005975 45 1 -0.000000701 -0.000005259 0.000002843 46 1 -0.000003056 0.000001554 -0.000002495 47 1 0.000000336 -0.000000773 -0.000001292 48 1 0.000000575 0.000003137 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020764 RMS 0.000006314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020979 RMS 0.000003184 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= -2.09D-08 DEPred=-2.69D-08 R= 7.79D-01 Trust test= 7.79D-01 RLast= 2.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00330 0.00523 0.00685 0.00735 Eigenvalues --- 0.00805 0.00963 0.01268 0.01493 0.01652 Eigenvalues --- 0.01674 0.01758 0.01821 0.02000 0.02090 Eigenvalues --- 0.02099 0.02152 0.02159 0.02176 0.02189 Eigenvalues --- 0.02192 0.02204 0.02214 0.02217 0.02218 Eigenvalues --- 0.02244 0.02252 0.02277 0.02287 0.02295 Eigenvalues --- 0.02405 0.02437 0.02501 0.02512 0.02757 Eigenvalues --- 0.02948 0.03818 0.04846 0.04978 0.05266 Eigenvalues --- 0.05568 0.05618 0.05690 0.05945 0.06470 Eigenvalues --- 0.07215 0.07824 0.08314 0.09269 0.12694 Eigenvalues --- 0.14766 0.15673 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16084 0.16109 0.16300 0.17084 Eigenvalues --- 0.17614 0.19107 0.20725 0.21960 0.22330 Eigenvalues --- 0.22780 0.23152 0.23472 0.23730 0.24109 Eigenvalues --- 0.24348 0.24527 0.24793 0.24972 0.24985 Eigenvalues --- 0.25057 0.25222 0.25761 0.25879 0.26947 Eigenvalues --- 0.27521 0.28775 0.28984 0.29526 0.30371 Eigenvalues --- 0.31482 0.32735 0.33034 0.33633 0.34504 Eigenvalues --- 0.34544 0.34620 0.34656 0.34892 0.35133 Eigenvalues --- 0.35397 0.35490 0.35491 0.35589 0.35623 Eigenvalues --- 0.35676 0.35773 0.35906 0.36017 0.36049 Eigenvalues --- 0.36517 0.39556 0.40582 0.41970 0.42592 Eigenvalues --- 0.43026 0.43615 0.44880 0.45772 0.46423 Eigenvalues --- 0.46681 0.46833 0.47623 0.47647 0.47790 Eigenvalues --- 0.48353 0.48581 0.49451 0.49837 0.52689 Eigenvalues --- 0.52897 0.53349 0.55036 0.56751 0.61535 Eigenvalues --- 0.62552 0.65931 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.49212138D-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: 1.55751 -0.32298 -0.21480 -0.15506 0.13533 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048417 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29870 -0.00000 0.00006 -0.00001 0.00004 3.29875 R2 3.24269 0.00000 -0.00002 0.00001 -0.00001 3.24268 R3 2.55628 0.00001 0.00001 0.00001 0.00002 2.55630 R4 2.53339 0.00001 -0.00001 0.00001 0.00000 2.53339 R5 2.65730 0.00000 -0.00002 0.00000 -0.00002 2.65728 R6 1.83761 -0.00000 -0.00001 0.00000 -0.00001 1.83760 R7 2.55740 0.00000 -0.00003 0.00001 -0.00002 2.55739 R8 2.73884 0.00000 -0.00001 0.00001 0.00000 2.73884 R9 2.53381 -0.00001 0.00000 -0.00001 -0.00001 2.53380 R10 2.45091 -0.00001 0.00000 -0.00001 -0.00000 2.45090 R11 2.60613 0.00000 0.00003 0.00000 0.00003 2.60616 R12 2.49815 -0.00001 -0.00000 -0.00001 -0.00001 2.49814 R13 2.50028 0.00000 0.00002 -0.00001 0.00001 2.50029 R14 2.56100 0.00000 0.00003 -0.00001 0.00003 2.56103 R15 2.19185 -0.00001 0.00001 -0.00001 0.00000 2.19185 R16 2.94515 -0.00000 0.00001 -0.00001 0.00001 2.94516 R17 2.92712 -0.00000 -0.00001 0.00001 -0.00000 2.92711 R18 2.90269 -0.00000 -0.00001 0.00001 0.00000 2.90269 R19 2.89530 -0.00000 -0.00003 0.00001 -0.00002 2.89528 R20 2.84855 0.00000 -0.00001 0.00000 -0.00001 2.84854 R21 2.06643 0.00000 -0.00001 0.00001 0.00000 2.06643 R22 2.06299 0.00000 -0.00001 0.00001 0.00000 2.06299 R23 2.05798 -0.00000 -0.00000 -0.00000 -0.00000 2.05798 R24 2.63382 -0.00001 -0.00003 -0.00000 -0.00003 2.63379 R25 2.63584 0.00000 0.00003 -0.00000 0.00002 2.63586 R26 2.06073 -0.00000 0.00001 -0.00001 0.00000 2.06073 R27 2.06466 0.00000 -0.00000 0.00001 0.00000 2.06467 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61499 0.00001 0.00000 0.00001 0.00002 2.61500 R30 2.62791 -0.00000 -0.00002 0.00000 -0.00002 2.62789 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58419 -0.00001 -0.00001 -0.00001 -0.00002 2.58417 R33 2.78873 -0.00000 -0.00002 -0.00000 -0.00002 2.78871 R34 2.61925 -0.00001 -0.00000 -0.00002 -0.00002 2.61922 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61728 0.00000 0.00002 -0.00000 0.00002 2.61730 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 -0.00000 0.00001 0.00000 2.04154 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64632 -0.00001 0.00000 -0.00001 -0.00001 2.64630 R41 2.64589 -0.00001 -0.00001 -0.00001 -0.00001 2.64588 R42 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61827 0.00000 0.00003 -0.00000 0.00002 2.61830 R44 2.04909 0.00001 -0.00001 0.00002 0.00000 2.04910 R45 2.61909 0.00001 0.00000 0.00001 0.00001 2.61909 R46 2.04752 0.00000 0.00000 0.00001 0.00001 2.04753 R47 2.64520 -0.00001 -0.00001 -0.00001 -0.00002 2.64519 R48 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R49 2.64414 -0.00000 0.00002 -0.00001 0.00001 2.64415 R50 2.04861 -0.00000 -0.00001 0.00000 -0.00001 2.04860 R51 2.71244 0.00001 -0.00001 0.00002 0.00001 2.71245 A1 1.56153 0.00000 -0.00001 0.00001 -0.00000 1.56152 A2 1.87540 0.00001 0.00000 0.00003 0.00003 1.87544 A3 2.09737 -0.00001 -0.00000 -0.00002 -0.00002 2.09735 A4 1.91078 0.00000 0.00000 0.00001 0.00002 1.91080 A5 2.26804 0.00000 0.00002 0.00000 0.00002 2.26807 A6 1.95279 0.00000 -0.00003 0.00002 -0.00001 1.95278 A7 1.79185 0.00000 0.00001 0.00000 0.00001 1.79185 A8 1.79091 0.00001 -0.00003 0.00003 0.00001 1.79091 A9 1.87544 -0.00000 0.00003 -0.00003 -0.00000 1.87544 A10 1.90163 -0.00000 0.00002 -0.00001 0.00001 1.90164 A11 1.92952 0.00000 -0.00003 0.00003 -0.00001 1.92951 A12 1.92489 0.00000 -0.00003 0.00001 -0.00002 1.92487 A13 1.91024 -0.00000 -0.00002 0.00001 -0.00001 1.91023 A14 1.92165 -0.00000 0.00002 0.00000 0.00002 1.92167 A15 1.94467 -0.00000 0.00003 -0.00002 0.00001 1.94468 A16 1.96016 0.00000 -0.00001 -0.00001 -0.00002 1.96014 A17 1.85619 0.00000 -0.00005 0.00004 -0.00001 1.85618 A18 1.92557 0.00000 -0.00003 0.00002 -0.00001 1.92556 A19 1.89907 -0.00000 0.00001 -0.00000 0.00000 1.89907 A20 1.87460 -0.00000 0.00005 -0.00002 0.00002 1.87462 A21 1.93237 0.00000 -0.00003 0.00005 0.00002 1.93239 A22 1.89711 -0.00000 -0.00002 -0.00001 -0.00003 1.89708 A23 1.87819 -0.00000 0.00005 -0.00003 0.00002 1.87820 A24 1.89945 -0.00000 0.00001 0.00000 0.00001 1.89946 A25 1.94844 0.00000 0.00000 -0.00000 -0.00000 1.94844 A26 1.90753 0.00000 -0.00001 0.00000 -0.00001 1.90752 A27 2.14536 0.00000 0.00005 -0.00001 0.00004 2.14540 A28 2.10650 -0.00000 -0.00003 0.00001 -0.00002 2.10648 A29 2.03132 -0.00000 -0.00002 -0.00000 -0.00002 2.03129 A30 1.92471 -0.00000 0.00002 -0.00001 0.00001 1.92472 A31 1.92865 0.00000 0.00001 0.00001 0.00002 1.92867 A32 1.91870 0.00000 -0.00002 0.00002 0.00000 1.91870 A33 1.90049 -0.00000 -0.00001 -0.00001 -0.00001 1.90048 A34 1.89817 -0.00000 -0.00000 -0.00001 -0.00002 1.89815 A35 1.89249 -0.00000 -0.00001 -0.00000 -0.00001 1.89249 A36 1.98574 -0.00000 0.00001 -0.00001 -0.00000 1.98574 A37 2.11367 -0.00000 -0.00002 0.00001 -0.00002 2.11365 A38 2.18374 0.00000 0.00001 0.00001 0.00002 2.18376 A39 2.08227 0.00000 -0.00001 0.00000 -0.00001 2.08227 A40 2.04217 -0.00000 -0.00002 -0.00000 -0.00002 2.04215 A41 2.15872 0.00000 0.00003 0.00000 0.00003 2.15875 A42 2.13254 -0.00000 0.00001 -0.00000 0.00000 2.13254 A43 2.05924 0.00000 0.00001 0.00000 0.00001 2.05925 A44 2.09138 -0.00000 -0.00001 0.00000 -0.00001 2.09137 A45 2.00359 -0.00000 0.00001 -0.00001 0.00000 2.00359 A46 2.07319 0.00000 0.00000 0.00001 0.00001 2.07319 A47 2.20632 0.00000 -0.00001 0.00000 -0.00001 2.20631 A48 2.04671 -0.00000 -0.00001 -0.00000 -0.00001 2.04671 A49 2.11194 -0.00000 0.00000 -0.00001 -0.00001 2.11193 A50 2.12453 0.00000 0.00000 0.00001 0.00002 2.12455 A51 2.06662 0.00000 0.00001 0.00000 0.00001 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00001 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92797 -0.00001 0.00001 -0.00003 -0.00002 1.92795 A55 2.14128 0.00000 -0.00007 0.00003 -0.00004 2.14125 A56 2.21392 0.00000 0.00006 -0.00001 0.00005 2.21397 A57 1.92110 -0.00000 0.00002 -0.00000 0.00001 1.92111 A58 2.11114 0.00000 -0.00000 0.00001 0.00001 2.11116 A59 2.25085 -0.00000 -0.00002 -0.00001 -0.00003 2.25082 A60 2.06839 0.00000 0.00002 0.00000 0.00002 2.06841 A61 2.08435 -0.00000 -0.00000 -0.00000 -0.00001 2.08434 A62 2.13045 0.00000 -0.00001 0.00000 -0.00001 2.13044 A63 2.12145 -0.00000 0.00000 -0.00001 -0.00000 2.12145 A64 2.08414 0.00000 -0.00001 0.00001 0.00000 2.08414 A65 2.07759 -0.00000 0.00001 -0.00000 0.00000 2.07759 A66 2.00313 -0.00001 0.00001 -0.00002 -0.00001 2.00312 A67 2.12355 0.00001 -0.00000 0.00002 0.00002 2.12357 A68 2.15649 0.00000 -0.00000 -0.00000 -0.00000 2.15648 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10157 -0.00000 -0.00001 -0.00001 -0.00001 2.10156 A71 2.07429 0.00000 0.00001 0.00000 0.00002 2.07430 A72 2.10712 0.00000 0.00001 -0.00000 0.00001 2.10713 A73 2.07712 0.00000 -0.00000 0.00000 -0.00000 2.07712 A74 2.09894 -0.00000 -0.00001 0.00000 -0.00001 2.09893 A75 2.08874 0.00000 -0.00002 0.00001 -0.00000 2.08874 A76 2.09955 -0.00000 0.00000 -0.00001 -0.00000 2.09955 A77 2.09488 -0.00000 0.00001 -0.00001 0.00001 2.09488 A78 2.08885 0.00000 -0.00003 0.00001 -0.00002 2.08883 A79 2.09998 0.00000 0.00002 -0.00000 0.00001 2.10000 A80 2.09435 -0.00000 0.00001 -0.00001 0.00000 2.09435 A81 2.09678 -0.00000 0.00003 -0.00002 0.00001 2.09679 A82 2.09247 0.00000 -0.00001 0.00001 -0.00001 2.09246 A83 2.09393 0.00000 -0.00001 0.00001 -0.00000 2.09393 A84 3.14120 0.00000 -0.00038 0.00037 -0.00002 3.14118 A85 3.14125 -0.00002 0.00021 -0.00077 -0.00055 3.14069 D1 0.00683 0.00000 -0.00001 -0.00001 -0.00002 0.00681 D2 3.14011 0.00000 -0.00001 0.00004 0.00003 3.14014 D3 -0.00539 -0.00000 0.00001 -0.00002 -0.00001 -0.00540 D4 3.12259 -0.00000 -0.00004 -0.00001 -0.00005 3.12255 D5 -2.84077 0.00000 0.00013 0.00016 0.00029 -2.84048 D6 -0.75523 0.00000 0.00012 0.00015 0.00027 -0.75496 D7 1.35878 0.00000 0.00015 0.00016 0.00030 1.35908 D8 3.03727 0.00000 0.00017 -0.00010 0.00007 3.03733 D9 0.01023 0.00000 -0.00001 -0.00007 -0.00009 0.01014 D10 -1.02864 -0.00000 -0.00004 -0.00016 -0.00019 -1.02884 D11 1.05687 -0.00000 -0.00005 -0.00014 -0.00019 1.05668 D12 3.12081 -0.00000 -0.00005 -0.00016 -0.00021 3.12060 D13 1.97192 -0.00000 0.00018 -0.00019 -0.00001 1.97191 D14 -2.22575 -0.00000 0.00016 -0.00017 -0.00000 -2.22576 D15 -0.16181 -0.00000 0.00017 -0.00019 -0.00002 -0.16184 D16 -0.01643 -0.00000 0.00000 0.00011 0.00011 -0.01632 D17 3.13107 -0.00000 -0.00007 0.00006 -0.00002 3.13105 D18 -3.02877 0.00000 -0.00020 0.00014 -0.00006 -3.02882 D19 0.11873 0.00000 -0.00027 0.00009 -0.00018 0.11855 D20 -0.00620 -0.00000 0.00000 0.00004 0.00004 -0.00616 D21 -3.13908 -0.00000 0.00001 -0.00002 -0.00001 -3.13909 D22 0.00191 -0.00000 0.00000 -0.00005 -0.00005 0.00186 D23 -3.12658 -0.00000 0.00004 -0.00003 0.00001 -3.12657 D24 -0.00101 -0.00000 0.00002 0.00002 0.00004 -0.00097 D25 3.13515 -0.00000 -0.00000 0.00004 0.00004 3.13519 D26 0.01462 0.00000 0.00001 -0.00009 -0.00008 0.01454 D27 -3.13318 -0.00000 0.00009 -0.00004 0.00005 -3.13313 D28 -0.00842 0.00000 -0.00002 0.00004 0.00003 -0.00839 D29 3.13872 -0.00000 0.00000 0.00002 0.00003 3.13874 D30 -0.91639 -0.00000 0.00002 -0.00002 -0.00000 -0.91639 D31 1.25402 -0.00000 -0.00000 -0.00001 -0.00002 1.25400 D32 -2.98333 -0.00000 0.00002 -0.00002 -0.00001 -2.98334 D33 -2.98701 0.00000 -0.00001 0.00001 -0.00000 -2.98701 D34 -0.81660 0.00000 -0.00004 0.00002 -0.00002 -0.81662 D35 1.22924 0.00000 -0.00002 0.00001 -0.00001 1.22923 D36 1.17954 -0.00000 -0.00001 -0.00000 -0.00002 1.17952 D37 -2.93324 0.00000 -0.00003 0.00000 -0.00003 -2.93327 D38 -0.88741 0.00000 -0.00001 -0.00001 -0.00002 -0.88743 D39 1.23249 -0.00000 -0.00000 -0.00009 -0.00009 1.23240 D40 -0.85161 0.00000 0.00004 -0.00011 -0.00007 -0.85168 D41 -2.95856 -0.00000 0.00004 -0.00010 -0.00006 -2.95862 D42 -2.99615 -0.00000 0.00004 -0.00013 -0.00010 -2.99624 D43 1.20293 -0.00000 0.00007 -0.00015 -0.00007 1.20286 D44 -0.90402 -0.00000 0.00008 -0.00015 -0.00007 -0.90409 D45 -0.88631 -0.00000 0.00001 -0.00012 -0.00011 -0.88642 D46 -2.97042 0.00000 0.00005 -0.00013 -0.00008 -2.97050 D47 1.20582 -0.00000 0.00006 -0.00013 -0.00007 1.20574 D48 -3.06706 -0.00000 0.00002 -0.00013 -0.00011 -3.06717 D49 0.06910 -0.00000 0.00010 -0.00017 -0.00007 0.06904 D50 1.15362 -0.00000 0.00000 -0.00010 -0.00010 1.15352 D51 -1.99340 0.00000 0.00009 -0.00015 -0.00006 -1.99345 D52 -0.96498 -0.00000 0.00004 -0.00012 -0.00009 -0.96506 D53 2.17119 -0.00000 0.00013 -0.00017 -0.00004 2.17115 D54 1.11865 -0.00000 -0.00011 -0.00009 -0.00019 1.11845 D55 -0.98345 -0.00000 -0.00012 -0.00008 -0.00020 -0.98365 D56 -3.07172 -0.00000 -0.00011 -0.00010 -0.00020 -3.07193 D57 -1.07111 -0.00000 -0.00009 -0.00008 -0.00017 -1.07128 D58 3.10998 -0.00000 -0.00011 -0.00007 -0.00017 3.10980 D59 1.02171 -0.00000 -0.00009 -0.00009 -0.00018 1.02153 D60 -3.12349 0.00000 -0.00014 -0.00006 -0.00020 -3.12369 D61 1.05760 0.00000 -0.00015 -0.00005 -0.00020 1.05740 D62 -1.03067 -0.00000 -0.00014 -0.00007 -0.00021 -1.03088 D63 1.93045 0.00000 0.00002 -0.00004 -0.00001 1.93043 D64 -1.22045 0.00000 0.00002 0.00002 0.00004 -1.22041 D65 -2.17179 -0.00000 0.00004 -0.00006 -0.00002 -2.17182 D66 0.96049 -0.00000 0.00003 0.00000 0.00003 0.96053 D67 -0.10438 -0.00000 0.00006 -0.00006 -0.00001 -0.10438 D68 3.02791 -0.00000 0.00005 -0.00000 0.00005 3.02796 D69 -0.00355 0.00000 0.00007 0.00001 0.00007 -0.00348 D70 3.13175 -0.00000 0.00009 -0.00003 0.00005 3.13180 D71 -3.13994 0.00000 -0.00002 0.00005 0.00003 -3.13991 D72 -0.00464 -0.00000 0.00000 0.00001 0.00001 -0.00463 D73 -3.13373 -0.00000 -0.00007 0.00001 -0.00006 -3.13379 D74 0.01544 -0.00000 -0.00008 0.00002 -0.00007 0.01538 D75 0.00278 -0.00000 0.00001 -0.00003 -0.00002 0.00276 D76 -3.13123 -0.00000 -0.00000 -0.00002 -0.00002 -3.13126 D77 3.13841 0.00000 0.00002 -0.00003 -0.00001 3.13840 D78 -0.00159 0.00000 0.00002 -0.00003 -0.00001 -0.00159 D79 0.00298 0.00000 -0.00000 0.00001 0.00001 0.00299 D80 -3.13702 0.00000 0.00000 0.00001 0.00002 -3.13700 D81 0.00055 0.00000 -0.00002 0.00003 0.00001 0.00055 D82 -3.14088 -0.00000 0.00001 -0.00000 0.00001 -3.14087 D83 3.13442 0.00000 -0.00001 0.00002 0.00001 3.13444 D84 -0.00700 -0.00000 0.00002 -0.00001 0.00001 -0.00699 D85 0.00324 0.00000 -0.00001 0.00004 0.00003 0.00327 D86 -3.12334 0.00000 0.00004 0.00004 0.00008 -3.12327 D87 3.13056 0.00000 -0.00005 0.00002 -0.00003 3.13053 D88 0.00398 0.00000 0.00000 0.00001 0.00001 0.00399 D89 -2.92941 0.00000 0.00071 0.00008 0.00079 -2.92862 D90 0.21380 0.00000 0.00066 0.00015 0.00081 0.21461 D91 0.22696 0.00000 0.00076 0.00010 0.00086 0.22781 D92 -2.91301 0.00000 0.00070 0.00017 0.00088 -2.91214 D93 -3.14141 0.00000 -0.00001 0.00002 0.00000 -3.14140 D94 0.00069 -0.00000 -0.00001 -0.00001 -0.00002 0.00067 D95 -0.00142 0.00000 -0.00002 0.00002 -0.00000 -0.00143 D96 3.14068 -0.00000 -0.00001 -0.00001 -0.00003 3.14065 D97 3.13973 -0.00000 0.00003 -0.00004 -0.00001 3.13972 D98 -0.00238 -0.00000 0.00002 -0.00001 0.00001 -0.00236 D99 -0.00203 -0.00000 -0.00001 -0.00001 -0.00001 -0.00204 D100 3.13905 0.00000 -0.00001 0.00002 0.00001 3.13907 D101 -3.13046 0.00000 -0.00002 0.00005 0.00002 -3.13044 D102 0.02450 0.00000 0.00001 0.00004 0.00005 0.02455 D103 0.00951 -0.00000 0.00003 -0.00003 0.00000 0.00951 D104 -3.11871 -0.00000 0.00006 -0.00003 0.00003 -3.11868 D105 3.13253 -0.00000 0.00003 -0.00005 -0.00001 3.13252 D106 -0.00683 -0.00000 0.00003 -0.00005 -0.00002 -0.00685 D107 -0.00748 0.00000 -0.00002 0.00002 0.00001 -0.00747 D108 3.13634 0.00000 -0.00002 0.00002 0.00000 3.13635 D109 -0.00514 -0.00000 -0.00003 0.00001 -0.00002 -0.00516 D110 -3.14002 0.00000 0.00001 -0.00000 0.00001 -3.14001 D111 3.12329 -0.00000 -0.00006 0.00001 -0.00004 3.12325 D112 -0.01159 0.00000 -0.00002 0.00000 -0.00001 -0.01161 D113 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13861 -0.00000 -0.00002 0.00000 -0.00001 -3.13862 D115 3.14045 0.00000 0.00001 -0.00000 0.00001 3.14045 D116 0.00072 -0.00000 -0.00001 0.00001 -0.00001 0.00072 D117 -0.00138 0.00000 0.00001 0.00002 0.00003 -0.00135 D118 -3.14008 0.00000 0.00003 0.00002 0.00005 -3.14002 D119 3.13352 0.00000 -0.00002 0.00002 -0.00000 3.13352 D120 -0.00517 0.00000 -0.00001 0.00003 0.00003 -0.00515 D121 0.00338 -0.00000 -0.00000 -0.00002 -0.00002 0.00336 D122 -3.14111 -0.00000 -0.00002 -0.00003 -0.00005 -3.14116 D123 -3.14008 -0.00000 0.00002 -0.00002 -0.00001 -3.14009 D124 -0.00139 -0.00000 0.00000 -0.00003 -0.00003 -0.00142 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002847 0.000006 NO RMS Displacement 0.000484 0.000004 NO Predicted change in Energy=-1.712381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759995 -1.707275 2.595387 2 9 0 -3.550161 -0.985848 1.770074 3 9 0 -6.992604 -0.954246 -1.395220 4 8 0 -0.814909 0.232743 -1.269204 5 7 0 -2.113743 2.018067 0.699978 6 7 0 1.554190 -1.054919 0.250524 7 7 0 -1.845874 2.724908 -0.422552 8 7 0 -3.653025 3.571841 0.627405 9 7 0 8.627997 0.998739 -1.668191 10 6 0 -1.513055 -0.223914 -0.137227 11 6 0 -0.879531 -1.583598 0.285704 12 6 0 -1.361801 0.816094 1.000662 13 6 0 -2.998526 -0.432629 -0.467711 14 6 0 -0.817834 -2.562390 -0.891386 15 6 0 0.487865 -1.412337 0.896521 16 6 0 -3.943328 -0.798514 0.489363 17 6 0 -3.470613 -0.253556 -1.767955 18 6 0 2.656753 -0.986605 1.076155 19 6 0 -5.286781 -0.979800 0.211559 20 6 0 -4.810073 -0.425256 -2.099899 21 6 0 -3.197088 2.529212 1.302411 22 6 0 2.414523 -1.304382 2.383959 23 6 0 -5.696237 -0.785430 -1.098271 24 6 0 3.951390 -0.574431 0.500150 25 6 0 -2.795884 3.644173 -0.419851 26 6 0 5.149662 -0.723802 1.209272 27 6 0 3.986688 -0.018727 -0.784506 28 6 0 6.354316 -0.318923 0.657357 29 6 0 5.186124 0.387634 -1.347642 30 6 0 6.375638 0.240132 -0.625750 31 6 0 7.621293 0.659355 -1.202704 32 1 0 -1.532571 -2.000752 1.057248 33 1 0 -0.306884 1.078937 1.099870 34 1 0 -1.726794 0.428025 1.950495 35 1 0 -0.157019 -2.177461 -1.668771 36 1 0 -1.813099 -2.713489 -1.316049 37 1 0 -0.436432 -3.528541 -0.552808 38 1 0 -1.008760 1.180424 -1.368782 39 1 0 -2.756679 0.021487 -2.534464 40 1 0 -5.984253 -1.260426 0.990295 41 1 0 -5.164213 -0.283841 -3.113656 42 1 0 -3.605080 2.119362 2.214932 43 1 0 3.099114 -1.311480 3.219047 44 1 0 -2.865020 4.390741 -1.197691 45 1 0 5.150775 -1.170942 2.197121 46 1 0 3.059889 0.092110 -1.334729 47 1 0 7.277821 -0.439259 1.212046 48 1 0 5.205440 0.819605 -2.341745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447364 0.000000 3 F 8.751845 4.676590 0.000000 4 O 4.602071 4.266589 6.291958 0.000000 5 N 5.072388 3.497414 6.085046 2.958383 0.000000 6 N 2.560214 5.326181 8.704384 3.095203 4.806141 7 N 5.961775 4.634858 6.400866 2.826764 1.353311 8 N 7.156589 4.699873 5.977396 4.775103 2.188349 9 N 9.349121 12.808895 15.744581 9.482321 11.046821 10 C 3.851532 2.892774 5.669337 1.406171 2.467431 11 C 2.835133 3.113346 6.371126 2.391863 3.829738 12 C 3.662317 2.937330 6.370266 2.406591 1.449333 13 C 5.013359 2.370239 4.133403 2.419358 2.855214 14 C 3.921524 4.127283 6.400606 2.820554 5.019204 15 C 1.745621 4.153389 7.837049 3.015605 4.309833 16 C 5.232823 1.352737 3.588033 3.734040 3.365244 17 C 6.249008 3.613894 3.610307 2.745542 3.618295 18 C 2.534783 6.245583 9.960865 4.363480 5.650416 19 C 6.540288 2.333421 2.343549 4.864212 4.392485 20 C 7.396955 4.108325 2.353687 4.133323 4.591224 21 C 5.939538 3.563568 5.815293 4.190674 1.340832 22 C 1.715951 6.004646 10.143905 5.112493 5.863416 23 C 7.495055 3.587926 1.340613 4.989315 4.891580 24 C 3.982255 7.619399 11.113401 5.147791 6.599002 25 C 7.097460 5.177045 6.301528 4.035283 2.088912 26 C 4.707197 8.721817 12.420591 6.529466 7.780378 27 C 4.968543 8.016564 11.035987 4.832546 6.600567 28 C 6.081110 9.989073 13.518763 7.444042 8.784723 29 C 6.287029 9.377061 12.252522 6.003544 7.754942 30 C 6.760441 10.284186 13.443530 7.219283 8.774292 31 C 8.191693 11.676707 14.703970 8.447243 10.011854 32 H 2.776304 2.368295 6.076325 3.303925 4.076311 33 H 3.337331 3.902737 7.420118 2.566445 2.075239 34 H 3.340586 2.314359 6.390089 3.352034 2.059552 35 H 4.386917 4.975843 6.949554 2.530130 5.200212 36 H 4.788801 3.940340 5.470692 3.111087 5.151929 37 H 3.828783 4.642885 7.093662 3.847561 5.928550 38 H 5.213630 4.582998 6.353259 0.972416 2.490462 39 H 6.455307 4.491479 4.493661 2.327226 3.855037 40 H 6.947005 2.570652 2.607910 5.835838 5.080713 41 H 8.349586 5.191223 2.597206 4.752400 5.398884 42 H 5.817369 3.137394 5.827141 4.845987 2.128246 43 H 2.452975 6.813107 11.102335 6.152121 6.678733 44 H 8.044500 6.179381 6.756097 4.636487 3.129720 45 H 4.441308 8.713375 12.665445 7.040960 8.073688 46 H 4.896234 7.382043 10.106985 3.877903 5.883521 47 H 6.782591 10.856120 14.515786 8.491199 9.721221 48 H 7.107910 9.840085 12.362635 6.143236 8.016161 6 7 8 9 10 6 N 0.000000 7 N 5.128408 0.000000 8 N 6.975962 2.255106 0.000000 9 N 7.611683 10.687996 12.755945 0.000000 10 C 3.201393 2.981229 4.424013 10.328586 0.000000 11 C 2.490731 4.471986 5.864092 10.043867 1.558513 12 C 3.544913 2.429698 3.603216 10.341770 1.548962 13 C 4.650842 3.361649 4.202789 11.775653 1.536035 14 C 3.033633 5.406680 6.926314 10.124663 2.553539 15 C 1.296961 4.929816 6.485478 8.868640 2.546500 16 C 5.508675 4.200643 4.382161 12.881125 2.574686 17 C 5.474038 3.649812 4.517155 12.163657 2.547977 18 C 1.379122 6.024542 7.797058 6.865040 4.409229 19 C 6.841495 5.095762 4.853815 14.179885 3.864456 20 C 6.813576 4.639343 4.975313 13.520202 3.842258 21 C 6.043766 2.199903 1.323098 12.288184 3.533868 22 C 2.313859 6.500974 7.979860 7.767338 4.790580 23 C 7.379741 5.253985 5.112581 14.446167 4.328731 24 C 2.457590 6.733891 8.662269 5.389547 5.512647 25 C 6.438479 1.321958 1.355238 11.792444 4.085048 26 C 3.735806 7.968310 9.812156 4.831745 6.815772 27 C 2.839371 6.455798 8.558673 4.833000 5.541502 28 C 4.873234 8.813298 10.737123 3.509136 7.907965 29 C 4.222089 7.467773 9.600549 3.510370 6.835064 30 C 5.068666 8.591197 10.641652 2.595244 7.917416 31 C 6.469957 9.721234 11.787371 1.159877 9.238599 32 H 3.327687 4.961837 5.977866 10.939018 2.141099 33 H 2.956066 2.719463 4.199340 9.354181 2.163949 34 H 3.981694 3.304724 3.917207 10.983729 2.197565 35 H 2.805715 5.332777 7.109779 9.341561 2.828570 36 H 4.067388 5.511403 6.831377 11.086980 2.770854 37 H 3.275168 6.411639 7.883832 10.193342 3.500341 38 H 3.766647 1.995380 4.086047 9.643119 1.934737 39 H 5.243892 3.549397 4.837961 11.459333 2.711746 40 H 7.577442 5.916519 5.377464 15.022957 4.726232 41 H 7.553093 5.225512 5.580816 13.926932 4.711016 42 H 6.368126 3.227664 2.152263 12.883425 3.924304 43 H 3.356298 7.348917 8.726673 7.732448 5.806848 44 H 7.161143 2.101071 2.150006 11.992352 4.924168 45 H 4.091224 8.425759 10.122494 5.633758 7.124091 46 H 2.468974 5.641827 7.811640 5.651283 4.737690 47 H 5.836395 9.794165 11.658221 3.490929 8.896427 48 H 4.854413 7.552120 9.739767 3.492801 7.147518 11 12 13 14 15 11 C 0.000000 12 C 2.549955 0.000000 13 C 2.526361 2.528694 0.000000 14 C 1.532117 3.910230 3.077466 0.000000 15 C 1.507382 2.897933 3.869867 2.494811 0.000000 16 C 3.169336 3.087502 1.393741 3.845314 4.491996 17 C 3.563738 3.640944 1.394837 3.624407 4.910372 18 C 3.672400 4.405020 5.888343 4.292677 2.217565 19 C 4.449036 4.387868 2.448860 4.867501 5.831192 20 C 4.741521 4.800521 2.438401 4.686770 6.166118 21 C 4.829075 2.528656 3.456192 6.033075 5.411047 22 C 3.915537 4.546488 6.180054 4.770597 2.436419 23 C 5.074753 5.075207 2.792798 5.196076 6.528041 24 C 4.939859 5.514896 7.018418 5.351061 3.585415 25 C 5.612468 3.474547 4.082115 6.531190 6.171234 26 C 6.159820 6.694322 8.324062 6.588184 4.722737 27 C 5.222476 5.700008 7.004633 5.437378 4.124289 28 C 7.352963 7.806701 9.420952 7.672775 5.972269 29 C 6.583748 6.969464 8.272581 6.705096 5.509065 30 C 7.536194 7.927479 9.399602 7.724683 6.301891 31 C 8.916849 9.250695 10.701083 9.038552 7.719096 32 H 1.093508 2.822585 2.633160 2.150223 2.110504 33 H 2.842513 1.091686 3.462235 4.181558 2.622865 34 H 2.745180 1.089036 2.864567 4.224344 3.066351 35 H 2.166719 4.187929 3.544170 1.090493 2.753546 36 H 2.171132 4.246030 2.706886 1.092576 3.447158 37 H 2.163849 4.705893 4.019482 1.092498 2.726389 38 H 3.223948 2.423146 2.715333 3.777964 3.754183 39 H 3.748777 3.882550 2.129831 3.624258 4.935035 40 H 5.163242 5.067455 3.424266 5.650461 6.474579 41 H 5.621700 5.709273 3.422479 5.387140 7.021467 42 H 4.986226 2.864482 3.751951 6.271902 5.564468 43 H 4.950572 5.417340 7.179538 5.814028 3.496130 44 H 6.468025 4.457636 4.880122 7.254710 7.021629 45 H 6.339431 6.913282 8.605668 6.862892 4.846912 46 H 4.577426 5.052678 6.142594 4.720134 3.722518 47 H 8.289150 8.732907 10.412729 8.629701 6.866581 48 H 7.050230 7.368877 8.507946 7.058418 6.141941 16 17 18 19 20 16 C 0.000000 17 C 2.369794 0.000000 18 C 6.628784 6.794920 0.000000 19 C 1.383801 2.782872 7.990451 0.000000 20 C 2.755874 1.390619 8.133630 2.424378 0.000000 21 C 3.505949 4.152801 6.832248 4.227285 4.786054 22 C 6.653396 7.278561 1.367482 8.008418 8.548253 23 C 2.365045 2.384276 8.633716 1.386033 1.385016 24 C 7.897906 7.767457 1.475722 9.251563 9.140337 25 C 4.677687 4.179106 7.308446 5.290025 4.841464 26 C 9.121750 9.132039 2.510254 10.487149 10.499336 27 C 8.069447 7.525534 2.483460 9.376195 8.903849 28 C 10.310175 10.120061 3.780629 11.668360 11.500320 29 C 9.387674 8.690620 3.763115 10.676269 10.057367 30 C 10.430883 9.924566 4.269832 11.755907 11.302035 31 C 11.778325 11.143755 5.705176 13.088367 12.510803 32 H 2.753111 3.845838 4.310370 3.981410 4.815785 33 H 4.137785 4.473157 3.612502 5.461398 5.725367 34 H 2.924437 4.163211 4.688404 4.204685 5.161433 35 H 4.571124 3.832904 4.107320 5.593254 4.990692 36 H 3.385929 3.000474 5.355777 4.172018 3.851271 37 H 4.564810 4.626917 4.322356 5.532289 5.581452 38 H 3.997572 2.876866 4.910165 5.046336 4.190790 39 H 3.350233 1.082998 6.584684 3.865829 2.145892 40 H 2.151667 3.865245 8.645770 1.082426 3.409619 41 H 3.838904 2.163356 8.900332 3.399476 1.083105 42 H 3.406758 4.638125 7.081977 4.055419 5.152170 43 H 7.570357 8.315690 2.212060 8.915057 9.572451 44 H 5.562127 4.718202 8.035932 6.057526 5.271721 45 H 9.260553 9.533716 2.740563 10.626456 10.873772 46 H 7.291473 6.553978 2.671798 8.556103 7.923981 47 H 11.250134 11.155434 4.655354 12.615957 12.533410 48 H 9.712541 8.760982 4.630361 10.947325 10.095478 21 22 23 24 25 21 C 0.000000 22 C 6.881596 0.000000 23 C 4.795401 8.841926 0.000000 24 C 7.834345 2.538409 9.781420 0.000000 25 C 2.090524 7.713487 5.337947 8.010539 0.000000 26 C 8.958739 3.032811 11.088826 1.400364 9.212217 27 C 7.902775 3.763479 9.718298 1.400140 7.717065 28 C 9.987856 4.412963 12.186701 2.421580 10.029589 29 C 9.049164 4.946668 10.948244 2.421667 8.670541 30 C 10.029694 5.209059 12.124571 2.794305 9.785024 31 C 11.260965 6.620488 13.396078 4.229672 10.864601 32 H 4.832317 4.221924 4.843489 5.693732 5.970172 33 H 3.240000 3.838639 6.111694 4.607189 3.883955 34 H 2.645139 4.509948 5.150138 5.945603 4.135831 35 H 6.342138 4.878496 5.739874 4.914566 6.512667 36 H 6.021434 5.792100 4.340921 6.411200 6.495298 37 H 6.910820 4.658264 5.957158 5.393373 7.551987 38 H 3.707193 5.654749 5.090206 5.583504 3.188156 39 H 4.604807 7.258797 3.369683 7.386623 4.194875 40 H 4.714559 8.513734 2.161176 9.971351 6.017416 41 H 5.593254 9.418201 2.143926 9.810110 5.319291 42 H 1.080338 6.927208 4.877301 8.203490 3.149909 43 H 7.620142 1.079856 9.811940 2.943130 8.517692 44 H 3.134656 8.551971 5.900713 8.602270 1.080360 45 H 9.174881 2.745867 11.343099 2.161957 9.653147 46 H 7.214134 4.024341 8.803166 2.146120 6.909720 47 H 10.887777 5.076758 13.182700 3.404439 10.991680 48 H 9.316926 5.884965 11.089136 3.404753 8.700175 26 27 28 29 30 26 C 0.000000 27 C 2.413459 0.000000 28 C 1.385542 2.788323 0.000000 29 C 2.788266 1.385964 2.425679 0.000000 30 C 2.408213 2.408172 1.399772 1.399224 0.000000 31 C 3.720176 3.720892 2.453994 2.454565 1.435367 32 H 6.804847 6.146763 8.074122 7.525207 8.390102 33 H 5.747672 4.815651 6.820661 6.053210 6.952515 34 H 7.011545 6.350094 8.217936 7.659489 8.504219 35 H 6.209438 4.755247 7.159785 5.935656 7.043313 36 H 7.669168 6.417305 8.736987 7.655526 8.732457 37 H 6.494300 5.651236 7.607917 6.897921 7.785404 38 H 6.942521 5.170478 7.782555 6.245442 7.481015 39 H 8.779592 6.966848 9.659908 8.039324 9.332214 40 H 11.148989 10.203499 12.378915 11.530800 12.555086 41 H 11.191840 9.446386 12.120160 10.521366 11.816615 42 H 9.259613 8.438187 10.371154 9.642411 10.545886 43 H 2.930752 4.299701 4.259549 5.300683 5.284465 44 H 9.807504 8.158433 10.517523 8.992679 10.146154 45 H 1.084335 3.401881 2.131975 3.872435 3.385265 46 H 3.391872 1.083506 3.871769 2.146712 3.393928 47 H 2.147099 3.872289 1.083984 3.407485 2.157082 48 H 3.872329 2.147825 3.407459 1.084073 2.156337 31 32 33 34 35 31 C 0.000000 32 H 9.796774 0.000000 33 H 8.266431 3.314906 0.000000 34 H 9.868277 2.595105 1.778593 0.000000 35 H 8.292580 3.058521 4.276910 4.727773 0.000000 36 H 10.019814 2.493838 4.742134 4.532865 1.776046 37 H 9.104272 2.475468 4.896629 4.856540 1.774504 38 H 8.647364 4.034833 2.568495 3.478401 3.477190 39 H 10.482498 4.299800 4.508666 4.619609 3.513265 40 H 13.914225 4.513317 6.141428 4.679616 6.470567 41 H 12.961887 5.790772 6.573021 6.161836 5.544860 42 H 11.825536 4.755088 3.633723 2.541359 6.740546 43 H 6.624663 5.157614 4.669671 5.284363 5.936590 44 H 11.130410 6.907340 4.773981 5.187460 7.120145 45 H 4.583912 6.830447 6.004328 7.065300 6.643108 46 H 4.598434 5.585008 4.270394 5.815313 3.951081 47 H 2.675060 8.949035 7.735971 9.076374 8.160717 48 H 2.675713 8.056573 6.503667 8.162875 6.179909 36 37 38 39 40 36 H 0.000000 37 H 1.772585 0.000000 38 H 3.976468 4.813286 0.000000 39 H 3.139263 4.681155 2.399410 0.000000 40 H 4.982884 6.189008 6.023165 4.948177 0.000000 41 H 4.512709 6.279963 4.738823 2.494977 4.297510 42 H 6.247837 7.042693 4.523880 5.260952 4.310819 43 H 6.831000 5.625152 6.643221 8.316850 9.352941 44 H 7.182662 8.308366 3.712292 4.570457 6.815613 45 H 7.950934 6.658623 7.495629 9.291803 11.200592 46 H 5.622966 5.093602 4.211828 5.939429 9.435656 47 H 9.706091 8.495179 8.829013 10.720998 13.289322 48 H 7.924311 7.344208 6.300249 8.004341 11.859100 41 42 43 44 45 41 H 0.000000 42 H 6.049803 0.000000 43 H 10.461441 7.597707 0.000000 44 H 5.550579 4.165675 9.359156 0.000000 45 H 11.635732 9.353684 2.296387 10.330054 0.000000 46 H 8.422694 7.818674 4.765341 7.321309 4.294306 47 H 13.173460 11.224520 4.717033 11.489689 2.455617 48 H 10.456727 10.003896 6.316687 8.899112 4.956467 46 47 48 46 H 0.000000 47 H 4.955740 0.000000 48 H 2.479258 4.302201 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833174 0.0627725 0.0597122 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3898449247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3477137890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000018 -0.000011 Rot= 1.000000 0.000014 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2898 1142. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363468 A.U. after 6 cycles NFock= 6 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 -0.000004252 -0.000006488 -0.000012694 2 9 0.000001627 -0.000002134 0.000000232 3 9 -0.000008617 0.000000781 -0.000001727 4 8 -0.000002391 0.000005029 -0.000004180 5 7 0.000006130 0.000013412 0.000027712 6 7 0.000002162 -0.000008583 0.000006647 7 7 -0.000004422 -0.000005984 -0.000008586 8 7 0.000013172 -0.000003370 0.000003650 9 7 -0.000012871 -0.000010085 0.000001500 10 6 -0.000002590 -0.000007883 0.000009410 11 6 0.000001988 0.000008802 -0.000004509 12 6 -0.000003530 -0.000004712 -0.000009409 13 6 -0.000002701 0.000001677 -0.000009378 14 6 -0.000001971 0.000001133 -0.000005216 15 6 0.000003191 0.000003749 0.000008064 16 6 0.000008972 0.000000528 0.000007624 17 6 0.000004713 0.000004743 0.000003945 18 6 -0.000003131 0.000000244 -0.000004610 19 6 -0.000011051 0.000000210 -0.000009215 20 6 -0.000007150 -0.000000428 0.000001522 21 6 -0.000008830 -0.000018926 -0.000014506 22 6 0.000003886 0.000000500 0.000001619 23 6 0.000015840 0.000003595 0.000005030 24 6 0.000004271 -0.000002487 -0.000002489 25 6 -0.000002406 0.000005139 0.000011332 26 6 0.000001724 0.000002724 -0.000009498 27 6 -0.000001977 0.000003785 0.000001069 28 6 -0.000012502 -0.000002627 -0.000005119 29 6 0.000003084 -0.000003998 0.000008324 30 6 -0.000001862 -0.000005983 -0.000003885 31 6 0.000018226 0.000022725 -0.000001706 32 1 0.000002137 -0.000006833 0.000002248 33 1 0.000002026 -0.000001793 -0.000000941 34 1 -0.000001795 -0.000000249 0.000002494 35 1 -0.000001526 0.000001541 0.000000484 36 1 -0.000002475 0.000001115 -0.000003748 37 1 0.000000545 -0.000000451 -0.000005615 38 1 0.000004468 0.000004593 0.000001190 39 1 -0.000000361 0.000002226 0.000001358 40 1 0.000002650 -0.000001251 0.000000656 41 1 -0.000000454 0.000003957 0.000001744 42 1 -0.000002320 0.000003737 0.000006583 43 1 0.000001954 -0.000002007 -0.000002926 44 1 -0.000001671 0.000002690 0.000006360 45 1 -0.000000284 -0.000005442 0.000002736 46 1 -0.000001712 0.000000904 -0.000001434 47 1 0.000002274 -0.000001634 -0.000000770 48 1 -0.000000187 0.000003806 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027712 RMS 0.000006463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015120 RMS 0.000003227 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= -1.20D-08 DEPred=-1.71D-08 R= 6.99D-01 Trust test= 6.99D-01 RLast= 2.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00316 0.00503 0.00578 0.00713 Eigenvalues --- 0.00770 0.00962 0.01280 0.01499 0.01632 Eigenvalues --- 0.01732 0.01792 0.01824 0.02022 0.02097 Eigenvalues --- 0.02100 0.02152 0.02159 0.02181 0.02189 Eigenvalues --- 0.02193 0.02206 0.02214 0.02218 0.02219 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02420 0.02484 0.02501 0.02600 0.02772 Eigenvalues --- 0.03797 0.04207 0.04918 0.05113 0.05468 Eigenvalues --- 0.05617 0.05685 0.05842 0.05952 0.06563 Eigenvalues --- 0.07270 0.07899 0.08382 0.09283 0.12743 Eigenvalues --- 0.14758 0.15731 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16037 0.16081 0.16144 0.16362 0.17122 Eigenvalues --- 0.17634 0.19213 0.21014 0.22004 0.22320 Eigenvalues --- 0.22795 0.23378 0.23636 0.23943 0.24134 Eigenvalues --- 0.24265 0.24662 0.24878 0.24961 0.25003 Eigenvalues --- 0.25085 0.25214 0.25851 0.25979 0.26945 Eigenvalues --- 0.27468 0.28965 0.29295 0.29949 0.30529 Eigenvalues --- 0.31429 0.32805 0.33149 0.33866 0.34510 Eigenvalues --- 0.34548 0.34601 0.34660 0.34932 0.35120 Eigenvalues --- 0.35485 0.35490 0.35514 0.35592 0.35651 Eigenvalues --- 0.35720 0.35752 0.35981 0.36050 0.36117 Eigenvalues --- 0.36547 0.39577 0.40463 0.41962 0.42594 Eigenvalues --- 0.43082 0.43755 0.45236 0.46097 0.46494 Eigenvalues --- 0.46735 0.46869 0.47602 0.47661 0.47814 Eigenvalues --- 0.48380 0.48827 0.49309 0.49727 0.52640 Eigenvalues --- 0.53126 0.53763 0.55268 0.56689 0.61148 Eigenvalues --- 0.62441 0.65557 1.29581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.00577725D-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: 1.42948 -0.39514 -0.03435 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026260 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 3.29875 -0.00001 0.00002 -0.00001 0.00001 3.29875 R2 3.24268 0.00000 -0.00001 0.00001 -0.00000 3.24268 R3 2.55630 0.00000 0.00001 0.00000 0.00001 2.55631 R4 2.53339 0.00001 0.00000 0.00001 0.00001 2.53340 R5 2.65728 0.00001 -0.00001 0.00001 0.00000 2.65728 R6 1.83760 0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55739 0.00001 -0.00001 0.00001 -0.00000 2.55739 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73885 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00001 -0.00001 2.45089 R11 2.60616 -0.00001 0.00001 -0.00001 0.00001 2.60617 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50029 -0.00000 0.00001 -0.00001 -0.00000 2.50029 R14 2.56103 -0.00001 0.00001 -0.00001 0.00000 2.56103 R15 2.19185 -0.00002 0.00000 -0.00001 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00001 -0.00000 -0.00001 -0.00001 2.92710 R18 2.90269 -0.00001 0.00000 -0.00001 -0.00001 2.90267 R19 2.89528 0.00000 -0.00001 0.00000 -0.00000 2.89528 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06643 0.00000 0.00000 0.00001 0.00001 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05798 0.00000 -0.00000 0.00000 0.00000 2.05798 R24 2.63379 -0.00000 -0.00001 -0.00001 -0.00002 2.63377 R25 2.63586 -0.00001 0.00001 -0.00000 0.00001 2.63587 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 R27 2.06467 0.00000 0.00000 0.00000 0.00001 2.06467 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61500 0.00001 0.00001 0.00001 0.00002 2.61502 R30 2.62789 0.00000 -0.00001 0.00000 -0.00001 2.62788 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58417 -0.00000 -0.00001 0.00000 -0.00001 2.58416 R33 2.78871 -0.00000 -0.00001 -0.00000 -0.00001 2.78870 R34 2.61922 -0.00001 -0.00001 -0.00001 -0.00002 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61730 -0.00000 0.00001 -0.00000 0.00001 2.61731 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64630 -0.00001 -0.00000 -0.00001 -0.00001 2.64629 R41 2.64588 -0.00000 -0.00001 -0.00000 -0.00001 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04158 R43 2.61830 -0.00001 0.00001 -0.00001 0.00000 2.61830 R44 2.04910 0.00001 0.00000 0.00001 0.00001 2.04911 R45 2.61909 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04753 0.00000 0.00000 0.00000 0.00001 2.04754 R47 2.64519 -0.00000 -0.00001 -0.00000 -0.00001 2.64517 R48 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R51 2.71245 0.00001 0.00000 0.00001 0.00001 2.71246 A1 1.56152 0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.87544 0.00001 0.00001 0.00003 0.00004 1.87548 A3 2.09735 -0.00001 -0.00001 -0.00002 -0.00003 2.09731 A4 1.91080 -0.00000 0.00001 -0.00001 0.00000 1.91081 A5 2.26807 0.00001 0.00001 0.00001 0.00002 2.26808 A6 1.95278 0.00000 -0.00000 0.00001 0.00000 1.95279 A7 1.79185 -0.00000 0.00000 -0.00001 -0.00000 1.79185 A8 1.79091 0.00001 0.00000 -0.00001 -0.00000 1.79091 A9 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87545 A10 1.90164 -0.00000 0.00000 0.00001 0.00002 1.90166 A11 1.92951 0.00000 -0.00000 0.00002 0.00001 1.92952 A12 1.92487 0.00001 -0.00001 0.00001 0.00000 1.92487 A13 1.91023 0.00000 -0.00000 -0.00001 -0.00001 1.91022 A14 1.92167 -0.00001 0.00001 -0.00004 -0.00003 1.92165 A15 1.94468 -0.00001 0.00001 -0.00002 -0.00002 1.94466 A16 1.96014 0.00000 -0.00001 0.00001 0.00000 1.96015 A17 1.85618 0.00000 -0.00001 0.00002 0.00002 1.85620 A18 1.92556 0.00001 -0.00000 0.00002 0.00002 1.92558 A19 1.89907 -0.00000 0.00000 -0.00001 -0.00001 1.89906 A20 1.87462 -0.00000 0.00001 -0.00002 -0.00001 1.87461 A21 1.93239 -0.00001 0.00001 -0.00001 0.00000 1.93239 A22 1.89708 0.00000 -0.00002 0.00001 -0.00001 1.89707 A23 1.87820 0.00000 0.00001 -0.00002 -0.00001 1.87819 A24 1.89946 0.00000 0.00000 0.00001 0.00001 1.89947 A25 1.94844 0.00000 -0.00000 0.00000 -0.00000 1.94844 A26 1.90752 0.00000 -0.00000 0.00001 0.00000 1.90753 A27 2.14540 -0.00001 0.00002 -0.00003 -0.00001 2.14539 A28 2.10648 0.00001 -0.00001 0.00002 0.00001 2.10649 A29 2.03129 0.00000 -0.00001 0.00001 -0.00000 2.03129 A30 1.92472 -0.00000 0.00000 -0.00001 -0.00000 1.92472 A31 1.92867 0.00000 0.00001 0.00000 0.00001 1.92868 A32 1.91870 0.00000 0.00000 0.00001 0.00001 1.91871 A33 1.90048 0.00000 -0.00001 -0.00000 -0.00001 1.90047 A34 1.89815 -0.00000 -0.00001 -0.00001 -0.00001 1.89814 A35 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89248 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11365 0.00000 -0.00001 -0.00000 -0.00001 2.11364 A38 2.18376 0.00000 0.00001 0.00000 0.00001 2.18378 A39 2.08227 0.00000 -0.00000 -0.00000 -0.00001 2.08226 A40 2.04215 0.00000 -0.00001 0.00001 -0.00000 2.04215 A41 2.15875 -0.00000 0.00001 -0.00000 0.00001 2.15876 A42 2.13254 -0.00000 0.00000 -0.00001 -0.00001 2.13254 A43 2.05925 0.00000 0.00000 0.00000 0.00001 2.05925 A44 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A45 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A46 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07320 A47 2.20631 0.00000 -0.00001 0.00000 -0.00000 2.20631 A48 2.04671 -0.00000 -0.00000 -0.00000 -0.00001 2.04670 A49 2.11193 -0.00000 -0.00000 -0.00001 -0.00001 2.11191 A50 2.12455 0.00000 0.00001 0.00001 0.00002 2.12457 A51 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06664 A52 2.12027 0.00000 -0.00000 0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A54 1.92795 -0.00000 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1.02141 D60 -3.12369 0.00000 -0.00009 -0.00001 -0.00010 -3.12379 D61 1.05740 0.00000 -0.00009 -0.00000 -0.00010 1.05730 D62 -1.03088 0.00000 -0.00010 -0.00001 -0.00011 -1.03099 D63 1.93043 0.00000 -0.00001 0.00000 -0.00000 1.93043 D64 -1.22041 0.00000 0.00002 -0.00007 -0.00005 -1.22046 D65 -2.17182 -0.00000 -0.00001 -0.00000 -0.00001 -2.17183 D66 0.96053 -0.00000 0.00002 -0.00007 -0.00006 0.96047 D67 -0.10438 -0.00000 -0.00000 -0.00002 -0.00002 -0.10440 D68 3.02796 -0.00000 0.00003 -0.00009 -0.00006 3.02790 D69 -0.00348 -0.00000 0.00003 -0.00003 0.00000 -0.00348 D70 3.13180 -0.00000 0.00003 -0.00003 -0.00000 3.13180 D71 -3.13991 0.00000 0.00001 0.00000 0.00002 -3.13989 D72 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D73 -3.13379 0.00000 -0.00003 0.00003 0.00000 -3.13379 D74 0.01538 0.00000 -0.00003 0.00003 -0.00000 0.01538 D75 0.00276 -0.00000 -0.00001 -0.00001 -0.00001 0.00275 D76 -3.13126 -0.00000 -0.00001 -0.00001 -0.00002 -3.13127 D77 3.13840 -0.00000 -0.00001 -0.00001 -0.00001 3.13839 D78 -0.00159 -0.00000 -0.00000 -0.00000 -0.00001 -0.00160 D79 0.00299 -0.00000 0.00000 -0.00001 -0.00001 0.00298 D80 -3.13700 -0.00000 0.00001 -0.00001 -0.00000 -3.13701 D81 0.00055 0.00000 0.00000 0.00000 0.00001 0.00056 D82 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00001 0.00000 0.00001 3.13445 D84 -0.00699 -0.00000 0.00001 -0.00000 0.00000 -0.00699 D85 0.00327 0.00000 0.00001 0.00005 0.00006 0.00333 D86 -3.12327 0.00000 0.00003 0.00001 0.00004 -3.12323 D87 3.13053 0.00000 -0.00002 0.00004 0.00002 3.13055 D88 0.00399 0.00000 0.00001 0.00000 0.00001 0.00400 D89 -2.92862 0.00000 0.00037 0.00001 0.00038 -2.92824 D90 0.21461 0.00000 0.00038 0.00003 0.00041 0.21502 D91 0.22781 0.00000 0.00040 0.00002 0.00042 0.22823 D92 -2.91214 0.00000 0.00041 0.00004 0.00045 -2.91169 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00067 0.00000 -0.00001 0.00001 -0.00000 0.00067 D95 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D96 3.14065 0.00000 -0.00001 0.00001 -0.00001 3.14064 D97 3.13972 -0.00000 -0.00000 0.00000 0.00000 3.13972 D98 -0.00236 -0.00000 0.00001 -0.00000 0.00000 -0.00236 D99 -0.00204 0.00000 -0.00001 0.00001 0.00001 -0.00203 D100 3.13907 0.00000 0.00001 0.00000 0.00001 3.13908 D101 -3.13044 0.00000 0.00001 0.00002 0.00002 -3.13042 D102 0.02455 0.00000 0.00002 0.00001 0.00003 0.02458 D103 0.00951 -0.00000 0.00000 -0.00000 0.00000 0.00951 D104 -3.11868 0.00000 0.00001 -0.00000 0.00001 -3.11867 D105 3.13252 -0.00000 -0.00000 -0.00002 -0.00002 3.13250 D106 -0.00685 -0.00000 -0.00001 -0.00002 -0.00002 -0.00687 D107 -0.00747 -0.00000 0.00000 -0.00000 0.00000 -0.00747 D108 3.13635 -0.00000 0.00000 -0.00000 -0.00000 3.13635 D109 -0.00516 0.00000 -0.00001 0.00001 0.00000 -0.00515 D110 -3.14001 -0.00000 0.00000 -0.00001 -0.00000 -3.14001 D111 3.12325 0.00000 -0.00002 0.00001 -0.00001 3.12324 D112 -0.01161 -0.00000 -0.00001 -0.00001 -0.00001 -0.01162 D113 0.00112 -0.00000 0.00000 -0.00001 -0.00001 0.00111 D114 -3.13862 0.00000 -0.00001 0.00001 0.00001 -3.13861 D115 3.14045 -0.00000 0.00000 -0.00001 -0.00000 3.14045 D116 0.00072 0.00000 -0.00000 0.00001 0.00001 0.00073 D117 -0.00135 -0.00000 0.00001 -0.00002 -0.00001 -0.00135 D118 -3.14002 -0.00000 0.00002 -0.00003 -0.00001 -3.14003 D119 3.13352 -0.00000 -0.00000 -0.00000 -0.00000 3.13352 D120 -0.00515 -0.00000 0.00001 -0.00001 -0.00000 -0.00515 D121 0.00336 0.00000 -0.00001 0.00002 0.00001 0.00336 D122 -3.14116 0.00000 -0.00002 0.00003 0.00001 -3.14115 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00001 -3.14009 D124 -0.00142 0.00000 -0.00001 0.00001 -0.00001 -0.00142 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001252 0.000006 NO RMS Displacement 0.000263 0.000004 NO Predicted change in Energy=-1.002318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760015 -1.707162 2.595455 2 9 0 -3.550059 -0.986146 1.770062 3 9 0 -6.992609 -0.954387 -1.395133 4 8 0 -0.814908 0.232719 -1.269167 5 7 0 -2.113759 2.018102 0.699895 6 7 0 1.554199 -1.054960 0.250546 7 7 0 -1.845602 2.724985 -0.422538 8 7 0 -3.653039 3.571858 0.626977 9 7 0 8.628023 0.998550 -1.668300 10 6 0 -1.513068 -0.223921 -0.137191 11 6 0 -0.879536 -1.583586 0.285789 12 6 0 -1.361884 0.816110 1.000678 13 6 0 -2.998527 -0.432673 -0.467675 14 6 0 -0.817883 -2.562415 -0.891269 15 6 0 0.487870 -1.412298 0.896573 16 6 0 -3.943279 -0.798703 0.489377 17 6 0 -3.470662 -0.253469 -1.767889 18 6 0 2.656763 -0.986568 1.076176 19 6 0 -5.286740 -0.980031 0.211599 20 6 0 -4.810122 -0.425204 -2.099806 21 6 0 -3.197318 2.529156 1.302015 22 6 0 2.414526 -1.304210 2.384006 23 6 0 -5.696239 -0.785538 -1.098190 24 6 0 3.951392 -0.574420 0.500147 25 6 0 -2.795583 3.644277 -0.420017 26 6 0 5.149707 -0.724141 1.209109 27 6 0 3.986636 -0.018359 -0.784352 28 6 0 6.354359 -0.319255 0.657191 29 6 0 5.186069 0.388010 -1.347490 30 6 0 6.375634 0.240161 -0.625753 31 6 0 7.621291 0.659402 -1.202707 32 1 0 -1.532554 -2.000721 1.057367 33 1 0 -0.306969 1.078932 1.099978 34 1 0 -1.726981 0.428083 1.950488 35 1 0 -0.157174 -2.177465 -1.668732 36 1 0 -1.813177 -2.713608 -1.315838 37 1 0 -0.436369 -3.528530 -0.552709 38 1 0 -1.008545 1.180452 -1.368657 39 1 0 -2.756773 0.021706 -2.534389 40 1 0 -5.984158 -1.260777 0.990338 41 1 0 -5.164303 -0.283686 -3.113533 42 1 0 -3.605570 2.119243 2.214392 43 1 0 3.099118 -1.311188 3.219096 44 1 0 -2.864507 4.390909 -1.197814 45 1 0 5.150854 -1.171572 2.196832 46 1 0 3.059797 0.092751 -1.334460 47 1 0 7.277899 -0.439863 1.211763 48 1 0 5.205345 0.820268 -2.341469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447233 0.000000 3 F 8.751836 4.676603 0.000000 4 O 4.602046 4.266567 6.291984 0.000000 5 N 5.072408 3.497674 6.085064 2.958347 0.000000 6 N 2.560214 5.326078 8.704383 3.095208 4.806198 7 N 5.961665 4.635209 6.401203 2.826747 1.353310 8 N 7.156676 4.700282 5.977336 4.774955 2.188346 9 N 9.349120 12.808866 15.744609 9.482340 11.046888 10 C 3.851528 2.892738 5.669335 1.406171 2.467430 11 C 2.835129 3.113148 6.371110 2.391867 3.829745 12 C 3.662332 2.937378 6.370214 2.406600 1.449335 13 C 5.013355 2.370230 4.133407 2.419364 2.855229 14 C 3.921539 4.126996 6.400537 2.820565 5.019187 15 C 1.745626 4.153247 7.837037 3.015583 4.309850 16 C 5.232767 1.352742 3.588039 3.734035 3.365391 17 C 6.249050 3.613892 3.610310 2.745565 3.618174 18 C 2.534782 6.245488 9.960862 4.363462 5.650444 19 C 6.540240 2.333432 2.343551 4.864228 4.392613 20 C 7.396981 4.108320 2.353688 4.133347 4.591126 21 C 5.939686 3.563825 5.814973 4.190522 1.340829 22 C 1.715951 6.004529 10.143887 5.112443 5.863391 23 C 7.495040 3.587924 1.340619 4.989336 4.891592 24 C 3.982249 7.619315 11.113397 5.147773 6.599025 25 C 7.097412 5.177499 6.301872 4.035202 2.088907 26 C 4.707194 8.721768 12.420584 6.529477 7.780562 27 C 4.968524 8.016446 11.035987 4.832485 6.600377 28 C 6.081105 9.989030 13.518764 7.444053 8.784878 29 C 6.287012 9.376960 12.252530 6.003498 7.754772 30 C 6.760431 10.284121 13.443541 7.219275 8.774293 31 C 8.191689 11.676654 14.703993 8.447244 10.011851 32 H 2.776287 2.368042 6.076328 3.303942 4.076338 33 H 3.337248 3.902716 7.420091 2.566502 2.075235 34 H 3.340720 2.314348 6.389932 3.352048 2.059549 35 H 4.386994 4.975562 6.949385 2.530069 5.200135 36 H 4.788785 3.940008 5.470618 3.111199 5.151952 37 H 3.828793 4.642634 7.093671 3.847544 5.928557 38 H 5.213474 4.583121 6.353523 0.972415 2.490395 39 H 6.455392 4.491477 4.493659 2.327262 3.854822 40 H 6.946909 2.570648 2.607933 5.835841 5.080885 41 H 8.349633 5.191217 2.597199 4.752430 5.398729 42 H 5.817639 3.137507 5.826483 4.845818 2.128246 43 H 2.452982 6.812995 11.102313 6.152053 6.678670 44 H 8.044409 6.179886 6.756653 4.636431 3.129718 45 H 4.441308 8.713346 12.665428 7.040987 8.073998 46 H 4.896214 7.381888 10.106980 3.877783 5.883134 47 H 6.782585 10.856095 14.515786 8.491226 9.721464 48 H 7.107889 9.839966 12.362647 6.143167 8.015859 6 7 8 9 10 6 N 0.000000 7 N 5.128320 0.000000 8 N 6.975992 2.255107 0.000000 9 N 7.611693 10.687812 12.755967 0.000000 10 C 3.201420 2.981282 4.423953 10.328624 0.000000 11 C 2.490733 4.472001 5.864071 10.043882 1.558513 12 C 3.545016 2.429677 3.603219 10.341904 1.548957 13 C 4.650849 3.361856 4.202727 11.775677 1.536029 14 C 3.033634 5.406710 6.926218 10.124692 2.553522 15 C 1.296957 4.929732 6.485493 8.868645 2.546500 16 C 5.508627 4.200978 4.382349 12.881123 2.574663 17 C 5.474093 3.649928 4.516832 12.163703 2.547984 18 C 1.379127 6.024372 7.797091 6.865041 4.409239 19 C 6.841460 5.096146 4.853990 14.179896 3.864448 20 C 6.813613 4.639536 4.975006 13.520245 3.842256 21 C 6.043872 2.199902 1.323097 12.288377 3.533758 22 C 2.313858 6.500753 7.979883 7.767331 4.790559 23 C 7.379737 5.254301 5.112511 14.446193 4.328724 24 C 2.457591 6.733688 8.662279 5.389553 5.512656 25 C 6.438407 1.321957 1.355238 11.792237 4.085069 26 C 3.735768 7.968255 9.812381 4.831753 6.815814 27 C 2.839420 6.455373 8.558395 4.833006 5.541463 28 C 4.873208 8.813204 10.737304 3.509141 7.908005 29 C 4.222128 7.467354 9.600273 3.510374 6.835037 30 C 5.068676 8.590947 10.641608 2.595249 7.917429 31 C 6.469976 9.720975 11.787309 1.159874 9.238620 32 H 3.327682 4.961897 5.977904 10.939023 2.141114 33 H 2.956175 2.719364 4.199357 9.354352 2.163952 34 H 3.981879 3.304706 3.917231 10.983951 2.197560 35 H 2.805787 5.332710 7.109575 9.341668 2.828498 36 H 4.067418 5.511562 6.831303 11.087065 2.770887 37 H 3.275076 6.411656 7.883790 10.193243 3.500340 38 H 3.766503 1.995341 4.085918 9.642942 1.934765 39 H 5.244001 3.549346 4.837468 11.459403 2.711769 40 H 7.577366 5.916939 5.377779 15.022941 4.726207 41 H 7.553155 5.225641 5.580372 13.926991 4.711018 42 H 6.368318 3.227664 2.152262 12.883791 3.924146 43 H 3.356295 7.348635 8.726674 7.732420 5.806812 44 H 7.161019 2.101077 2.149997 11.991985 4.924222 45 H 4.091156 8.425832 10.122900 5.633772 7.124154 46 H 2.469071 5.641205 7.811120 5.651289 4.737598 47 H 5.836354 9.794155 11.658529 3.490936 8.896484 48 H 4.854472 7.551563 9.739296 3.492802 7.147465 11 12 13 14 15 11 C 0.000000 12 C 2.549954 0.000000 13 C 2.526348 2.528660 0.000000 14 C 1.532114 3.910222 3.077409 0.000000 15 C 1.507380 2.897970 3.869858 2.494822 0.000000 16 C 3.169229 3.087500 1.393731 3.845123 4.491925 17 C 3.563809 3.640866 1.394841 3.624491 4.910419 18 C 3.672404 4.405096 5.888343 4.292703 2.217567 19 C 4.448959 4.387855 2.448864 4.867335 5.831138 20 C 4.741563 4.800438 2.438397 4.686812 6.166146 21 C 4.829024 2.528665 3.455974 6.032935 5.411105 22 C 3.915535 4.546496 6.180033 4.770637 2.436421 23 C 5.074732 5.075151 2.792797 5.196005 6.528025 24 C 4.939861 5.514980 7.018414 5.351088 3.585412 25 C 5.612481 3.474535 4.082276 6.531187 6.171177 26 C 6.159784 6.694523 8.324078 6.588093 4.722707 27 C 5.222525 5.699941 7.004601 5.437559 4.124310 28 C 7.352939 7.806884 9.420969 7.672714 5.972247 29 C 6.583795 6.969422 8.272558 6.705266 5.509084 30 C 7.536210 7.927558 9.399606 7.724741 6.301894 31 C 8.916876 9.250778 10.701095 9.038626 7.719107 32 H 1.093512 2.822567 2.633175 2.150218 2.110500 33 H 2.842488 1.091687 3.462221 4.181568 2.622855 34 H 2.745213 1.089037 2.864479 4.224349 3.066481 35 H 2.166715 4.187907 3.544027 1.090492 2.753607 36 H 2.171139 4.246036 2.706861 1.092579 3.447170 37 H 2.163859 4.705899 4.019480 1.092499 2.726366 38 H 3.223932 2.423085 2.715505 3.778003 3.754048 39 H 3.748917 3.882459 2.129838 3.624475 4.935136 40 H 5.163116 5.067444 3.424260 5.650231 6.474481 41 H 5.621775 5.709174 3.422476 5.387247 7.021521 42 H 4.986152 2.864505 3.751568 6.271703 5.564592 43 H 4.950573 5.417316 7.179508 5.814083 3.496134 44 H 6.468058 4.457626 4.880370 7.254748 7.021546 45 H 6.339356 6.913568 8.605695 6.862698 4.846859 46 H 4.577517 5.052463 6.142530 4.720458 3.722565 47 H 8.289106 8.733148 10.412757 8.629580 6.866547 48 H 7.050304 7.368749 8.507907 7.058676 6.141974 16 17 18 19 20 16 C 0.000000 17 C 2.369788 0.000000 18 C 6.628740 6.794960 0.000000 19 C 1.383809 2.782877 7.990418 0.000000 20 C 2.755863 1.390616 8.133656 2.424374 0.000000 21 C 3.505922 4.152353 6.832392 4.227185 4.785579 22 C 6.653334 7.278580 1.367477 8.008368 8.548261 23 C 2.365039 2.384280 8.633709 1.386024 1.385020 24 C 7.897864 7.767489 1.475716 9.251533 9.140358 25 C 4.678064 4.179105 7.308310 5.290466 4.841563 26 C 9.121731 9.132076 2.510241 10.487132 10.499356 27 C 8.069379 7.525550 2.483456 9.376152 8.903869 28 C 10.310159 10.120098 3.780617 11.668349 11.500343 29 C 9.387618 8.690640 3.763112 10.676237 10.057392 30 C 10.430855 9.924600 4.269827 11.755892 11.302065 31 C 11.778307 11.143796 5.705178 13.088364 12.510843 32 H 2.753009 3.845936 4.310365 3.981337 4.815854 33 H 4.137765 4.473132 3.612556 5.461380 5.725332 34 H 2.924351 4.163083 4.688590 4.204569 5.161272 35 H 4.570888 3.832857 4.107432 5.593027 4.990608 36 H 3.385705 3.000648 5.355815 4.171810 3.851374 37 H 4.564682 4.627053 4.322303 5.532189 5.581564 38 H 3.997751 2.877070 4.909956 5.046568 4.191025 39 H 3.350228 1.082996 6.584768 3.865833 2.145888 40 H 2.151665 3.865249 8.645697 1.082425 3.409623 41 H 3.838893 2.163351 8.900380 3.399469 1.083104 42 H 3.406484 4.637513 7.082261 4.054999 5.151452 43 H 7.570295 8.315695 2.212049 8.915005 9.572447 44 H 5.562593 4.718333 8.035715 6.058107 5.271997 45 H 9.260545 9.533754 2.740545 10.626439 10.873785 46 H 7.291375 6.553978 2.671803 8.556042 7.923993 47 H 11.250132 11.155476 4.655338 12.615953 12.533434 48 H 9.712471 8.760994 4.630359 10.947287 10.095504 21 22 23 24 25 21 C 0.000000 22 C 6.881729 0.000000 23 C 4.795080 8.841902 0.000000 24 C 7.834490 2.538400 9.781413 0.000000 25 C 2.090521 7.713320 5.338257 8.010354 0.000000 26 C 8.959096 3.032833 11.088821 1.400358 9.212207 27 C 7.902654 3.763433 9.718288 1.400137 7.716614 28 C 9.988181 4.412970 12.186702 2.421575 10.029526 29 C 9.049064 4.946627 10.948242 2.421665 8.670078 30 C 10.029815 5.209041 12.124578 2.794306 9.784761 31 C 11.261079 6.620474 13.396096 4.229680 10.864315 32 H 4.832296 4.221912 4.843487 5.693724 5.970253 33 H 3.240075 3.838571 6.111663 4.607277 3.883888 34 H 2.645168 4.510084 5.149982 5.945790 4.135832 35 H 6.341931 4.878617 5.739706 4.914682 6.512539 36 H 6.021260 5.792125 4.340852 6.411253 6.495407 37 H 6.910746 4.658272 5.957163 5.393302 7.551997 38 H 3.707050 5.654506 5.090456 5.583277 3.188081 39 H 4.604278 7.258856 3.369685 7.386693 4.194651 40 H 4.714575 8.513642 2.161179 9.971285 6.017946 41 H 5.592689 9.418229 2.143926 9.810152 5.319282 42 H 1.080339 6.927507 4.876664 8.203788 3.149908 43 H 7.620272 1.079856 9.811909 2.943107 8.517468 44 H 3.134650 8.551725 5.901207 8.601979 1.080360 45 H 9.175405 2.745927 11.343087 2.161953 9.653298 46 H 7.213776 4.024284 8.803147 2.146122 6.909054 47 H 10.888223 5.076775 13.182702 3.404432 10.991722 48 H 9.316653 5.884912 11.089135 3.404752 8.699532 26 27 28 29 30 26 C 0.000000 27 C 2.413452 0.000000 28 C 1.385544 2.788315 0.000000 29 C 2.788262 1.385966 2.425670 0.000000 30 C 2.408214 2.408174 1.399766 1.399224 0.000000 31 C 3.720185 3.720901 2.453999 2.454571 1.435375 32 H 6.804800 6.146800 8.074086 7.525243 8.390107 33 H 5.747895 4.815577 6.820870 6.053176 6.952616 34 H 7.011855 6.350124 8.218223 7.659539 8.504394 35 H 6.209437 4.755525 7.159813 5.935916 7.043458 36 H 7.669099 6.417528 8.736956 7.655748 8.732559 37 H 6.494062 5.651365 7.607712 6.898027 7.785355 38 H 6.942365 5.170144 7.782387 6.245131 7.480786 39 H 8.779663 6.966907 9.659977 8.039381 9.332281 40 H 11.148937 10.203424 12.378871 11.530738 12.555040 41 H 11.191873 9.446436 12.120197 10.521420 11.816666 42 H 9.260146 8.438211 10.371660 9.642463 10.546175 43 H 2.930799 4.299615 4.259563 5.300599 5.284421 44 H 9.807377 8.157864 10.517327 8.992073 10.145746 45 H 1.084340 3.401877 2.131986 3.872436 3.385272 46 H 3.391869 1.083510 3.871764 2.146714 3.393931 47 H 2.147097 3.872281 1.083985 3.407478 2.157077 48 H 3.872325 2.147827 3.407449 1.084072 2.156335 31 32 33 34 35 31 C 0.000000 32 H 9.796789 0.000000 33 H 8.266539 3.314836 0.000000 34 H 9.868452 2.595103 1.778597 0.000000 35 H 8.292738 3.058517 4.276951 4.727783 0.000000 36 H 10.019939 2.493804 4.742171 4.532828 1.776043 37 H 9.104238 2.475514 4.896614 4.856590 1.774496 38 H 8.647144 4.034854 2.568400 3.478352 3.477137 39 H 10.482568 4.299958 4.508646 4.619495 3.513350 40 H 13.914194 4.513179 6.141396 4.679497 6.470295 41 H 12.961947 5.790873 6.572982 6.161663 5.544834 42 H 11.825824 4.755019 3.633860 2.541410 6.740311 43 H 6.624622 5.157607 4.669556 5.284474 5.936727 44 H 11.129965 6.907451 4.773892 5.187462 7.120039 45 H 4.583928 6.830360 6.004638 7.065706 6.643009 46 H 4.598443 5.585083 4.270147 5.815203 3.951521 47 H 2.675065 8.948978 7.736243 9.076724 8.160688 48 H 2.675715 8.056635 6.503543 8.162834 6.180258 36 37 38 39 40 36 H 0.000000 37 H 1.772587 0.000000 38 H 3.976672 4.813280 0.000000 39 H 3.139615 4.681400 2.399566 0.000000 40 H 4.982595 6.188834 6.023386 4.948179 0.000000 41 H 4.512900 6.280142 4.739051 2.494969 4.297513 42 H 6.247531 7.042587 4.523728 5.260327 4.310513 43 H 6.831035 5.625192 6.642939 8.316889 9.352850 44 H 7.182854 8.308402 3.712253 4.570336 6.816289 45 H 7.950751 6.658249 7.495527 9.291874 11.200539 46 H 5.623333 5.093917 4.211374 5.939475 9.435563 47 H 9.705995 8.494890 8.828882 10.721070 13.289285 48 H 7.924636 7.344430 6.299884 8.004389 11.859034 41 42 43 44 45 41 H 0.000000 42 H 6.049008 0.000000 43 H 10.461456 7.598034 0.000000 44 H 5.550756 4.165669 9.358836 0.000000 45 H 11.635754 9.354396 2.296549 10.330093 0.000000 46 H 8.422745 7.818449 4.765234 7.320534 4.294305 47 H 13.173495 11.225159 4.717076 11.489596 2.455623 48 H 10.456787 10.003771 6.316579 8.898311 4.956468 46 47 48 46 H 0.000000 47 H 4.955735 0.000000 48 H 2.479259 4.302193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833176 0.0627733 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3917724530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3496411972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000018 -0.000025 -0.000013 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363469 A.U. after 6 cycles NFock= 6 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 -0.000006635 0.000000674 -0.000011439 2 9 -0.000001885 -0.000001909 -0.000001811 3 9 -0.000004920 0.000001104 -0.000000090 4 8 -0.000000824 0.000003128 -0.000003349 5 7 0.000005052 -0.000000076 0.000017766 6 7 0.000006143 -0.000001550 0.000004743 7 7 0.000002983 0.000005723 -0.000002048 8 7 0.000012263 -0.000005708 0.000002011 9 7 -0.000009458 0.000001242 0.000003460 10 6 -0.000002519 -0.000007547 0.000010380 11 6 0.000000925 0.000004585 -0.000003133 12 6 -0.000005040 -0.000003022 -0.000005853 13 6 -0.000001829 0.000003796 -0.000017533 14 6 -0.000000834 -0.000001597 -0.000007979 15 6 0.000002672 -0.000003965 0.000009474 16 6 0.000001465 -0.000001971 0.000013478 17 6 0.000004819 0.000004405 0.000006738 18 6 -0.000009573 0.000001024 -0.000008244 19 6 -0.000001971 0.000000523 -0.000002500 20 6 -0.000007787 0.000000024 0.000002441 21 6 -0.000003156 -0.000010763 -0.000003673 22 6 0.000006736 -0.000005428 0.000003534 23 6 0.000010485 0.000004113 -0.000002623 24 6 0.000003779 -0.000000245 -0.000000996 25 6 -0.000010747 0.000002892 0.000005279 26 6 0.000004899 0.000000686 -0.000005900 27 6 -0.000002297 0.000003730 -0.000004971 28 6 -0.000010356 -0.000002987 0.000001035 29 6 0.000001265 -0.000002622 0.000008311 30 6 -0.000000430 0.000004203 -0.000004584 31 6 0.000011891 0.000000674 -0.000005352 32 1 0.000003518 -0.000004189 -0.000000378 33 1 0.000000697 -0.000000810 -0.000000224 34 1 -0.000000418 -0.000001810 0.000001915 35 1 -0.000000700 0.000001971 -0.000000205 36 1 -0.000001055 0.000002074 -0.000002361 37 1 -0.000000425 0.000000440 -0.000004573 38 1 0.000000928 0.000003398 0.000001689 39 1 0.000001770 0.000002226 0.000001035 40 1 0.000000952 -0.000001579 0.000000334 41 1 -0.000000919 0.000003871 0.000001048 42 1 -0.000001941 0.000003783 0.000005954 43 1 0.000001804 -0.000003003 -0.000003069 44 1 -0.000000373 0.000002324 0.000005486 45 1 -0.000000100 -0.000004679 -0.000000073 46 1 -0.000000454 0.000000461 -0.000000313 47 1 0.000002262 -0.000001530 -0.000001083 48 1 -0.000000664 0.000003914 -0.000001754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017766 RMS 0.000004984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010675 RMS 0.000002402 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= -1.12D-08 DEPred=-1.00D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.34D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00317 0.00424 0.00541 0.00711 Eigenvalues --- 0.00769 0.00965 0.01285 0.01506 0.01624 Eigenvalues --- 0.01778 0.01804 0.01815 0.02069 0.02099 Eigenvalues --- 0.02101 0.02152 0.02159 0.02184 0.02190 Eigenvalues --- 0.02193 0.02206 0.02212 0.02217 0.02218 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02299 Eigenvalues --- 0.02442 0.02501 0.02558 0.02666 0.02773 Eigenvalues --- 0.03823 0.04772 0.04899 0.05149 0.05536 Eigenvalues --- 0.05618 0.05687 0.05895 0.06449 0.06662 Eigenvalues --- 0.07268 0.07778 0.08411 0.09292 0.12736 Eigenvalues --- 0.14789 0.15847 0.15933 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16013 Eigenvalues --- 0.16058 0.16063 0.16144 0.16448 0.17042 Eigenvalues --- 0.17722 0.19152 0.20644 0.22009 0.22347 Eigenvalues --- 0.22765 0.23313 0.23674 0.23931 0.24134 Eigenvalues --- 0.24199 0.24654 0.24918 0.24971 0.25024 Eigenvalues --- 0.25181 0.25366 0.25882 0.26053 0.27009 Eigenvalues --- 0.27566 0.29010 0.29302 0.29708 0.30670 Eigenvalues --- 0.31357 0.32827 0.33159 0.33654 0.34510 Eigenvalues --- 0.34554 0.34585 0.34667 0.34870 0.35184 Eigenvalues --- 0.35452 0.35490 0.35528 0.35560 0.35626 Eigenvalues --- 0.35697 0.35812 0.35940 0.36053 0.36115 Eigenvalues --- 0.36250 0.39576 0.40266 0.41962 0.42599 Eigenvalues --- 0.43167 0.43589 0.45157 0.45915 0.46631 Eigenvalues --- 0.46768 0.47483 0.47641 0.47697 0.48023 Eigenvalues --- 0.48187 0.48989 0.49620 0.50901 0.52529 Eigenvalues --- 0.53287 0.54796 0.54970 0.56316 0.61098 Eigenvalues --- 0.62696 0.65380 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.59790302D-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: 1.75884 -0.75884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028507 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29875 -0.00001 0.00001 -0.00002 -0.00001 3.29874 R2 3.24268 0.00001 -0.00000 0.00001 0.00001 3.24269 R3 2.55631 -0.00000 0.00001 -0.00001 0.00000 2.55632 R4 2.53340 0.00000 0.00001 0.00001 0.00001 2.53342 R5 2.65728 0.00000 0.00000 0.00001 0.00001 2.65728 R6 1.83760 0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55739 0.00001 -0.00000 0.00001 0.00001 2.55740 R8 2.73885 -0.00000 0.00000 -0.00000 0.00000 2.73885 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45089 -0.00000 -0.00001 0.00000 -0.00000 2.45089 R11 2.60617 -0.00001 0.00001 -0.00001 -0.00001 2.60616 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.56103 -0.00001 0.00000 -0.00001 -0.00001 2.56102 R15 2.19184 -0.00001 -0.00000 -0.00000 -0.00001 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92710 -0.00000 -0.00001 -0.00001 -0.00002 2.92709 R18 2.90267 -0.00000 -0.00001 -0.00001 -0.00002 2.90266 R19 2.89528 0.00000 -0.00000 0.00001 0.00000 2.89528 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00001 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63377 0.00001 -0.00001 0.00001 -0.00000 2.63377 R25 2.63587 -0.00001 0.00001 -0.00001 -0.00001 2.63586 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06073 R27 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00001 -0.00000 0.00001 2.61503 R30 2.62788 0.00000 -0.00000 0.00000 0.00000 2.62788 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00001 0.00001 -0.00000 2.58416 R33 2.78870 0.00000 -0.00001 0.00000 -0.00001 2.78869 R34 2.61921 0.00000 -0.00001 0.00000 -0.00001 2.61920 R35 2.04549 0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61731 -0.00000 0.00001 -0.00001 -0.00000 2.61731 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04154 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00001 0.00000 -0.00001 2.64629 R41 2.64588 0.00000 -0.00001 0.00000 -0.00000 2.64587 R42 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61830 -0.00001 0.00000 -0.00001 -0.00000 2.61830 R44 2.04911 0.00000 0.00001 0.00000 0.00001 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64517 0.00000 -0.00001 0.00000 -0.00001 2.64517 R48 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R51 2.71246 0.00000 0.00001 0.00000 0.00001 2.71248 A1 1.56152 0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.87548 0.00000 0.00003 -0.00000 0.00003 1.87551 A3 2.09731 0.00000 -0.00002 0.00000 -0.00002 2.09729 A4 1.91081 -0.00000 0.00000 -0.00001 -0.00001 1.91080 A5 2.26808 0.00000 0.00001 0.00000 0.00001 2.26810 A6 1.95279 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00001 0.00001 1.79186 A8 1.79091 0.00001 -0.00000 0.00001 0.00001 1.79092 A9 1.87545 -0.00000 0.00000 -0.00000 0.00000 1.87545 A10 1.90166 -0.00000 0.00001 -0.00002 -0.00000 1.90165 A11 1.92952 -0.00000 0.00001 -0.00003 -0.00002 1.92950 A12 1.92487 0.00000 0.00000 0.00003 0.00003 1.92491 A13 1.91022 0.00000 -0.00001 0.00004 0.00003 1.91025 A14 1.92165 -0.00000 -0.00002 -0.00001 -0.00004 1.92161 A15 1.94466 -0.00000 -0.00001 -0.00001 -0.00002 1.94464 A16 1.96015 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85620 0.00000 0.00001 0.00002 0.00003 1.85623 A18 1.92558 0.00000 0.00001 0.00001 0.00002 1.92560 A19 1.89906 -0.00000 -0.00001 -0.00000 -0.00001 1.89905 A20 1.87461 -0.00000 -0.00001 -0.00001 -0.00002 1.87459 A21 1.93239 -0.00000 0.00000 -0.00002 -0.00002 1.93237 A22 1.89707 0.00000 -0.00001 -0.00001 -0.00002 1.89705 A23 1.87819 0.00000 -0.00001 0.00001 0.00001 1.87820 A24 1.89947 0.00000 0.00001 0.00000 0.00001 1.89947 A25 1.94844 0.00000 -0.00000 0.00001 0.00001 1.94845 A26 1.90753 -0.00000 0.00000 0.00001 0.00001 1.90754 A27 2.14539 -0.00000 -0.00001 -0.00000 -0.00001 2.14538 A28 2.10649 -0.00000 0.00001 -0.00001 -0.00000 2.10649 A29 2.03129 0.00000 -0.00000 0.00001 0.00001 2.03131 A30 1.92472 -0.00000 -0.00000 -0.00000 -0.00001 1.92471 A31 1.92868 -0.00000 0.00001 -0.00001 -0.00000 1.92868 A32 1.91871 0.00000 0.00001 0.00000 0.00002 1.91873 A33 1.90047 0.00000 -0.00000 0.00000 -0.00000 1.90047 A34 1.89814 0.00000 -0.00001 0.00000 -0.00001 1.89813 A35 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11364 0.00000 -0.00001 -0.00000 -0.00001 2.11364 A38 2.18378 -0.00000 0.00001 -0.00000 0.00001 2.18378 A39 2.08226 0.00000 -0.00001 0.00002 0.00001 2.08227 A40 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 A41 2.15876 -0.00001 0.00001 -0.00001 -0.00001 2.15875 A42 2.13254 -0.00000 -0.00001 -0.00000 -0.00001 2.13253 A43 2.05925 -0.00000 0.00001 -0.00001 -0.00000 2.05925 A44 2.09137 0.00000 -0.00000 0.00001 0.00001 2.09138 A45 2.00359 0.00000 -0.00000 0.00001 0.00000 2.00360 A46 2.07320 0.00000 0.00000 -0.00000 -0.00000 2.07320 A47 2.20631 -0.00000 -0.00000 -0.00000 -0.00000 2.20631 A48 2.04670 0.00000 -0.00001 0.00000 -0.00000 2.04669 A49 2.11191 -0.00000 -0.00001 -0.00000 -0.00001 2.11190 A50 2.12457 0.00000 0.00002 0.00000 0.00002 2.12459 A51 2.06664 -0.00000 0.00000 -0.00001 -0.00000 2.06663 A52 2.12027 0.00000 -0.00000 0.00000 0.00000 2.12027 A53 2.09628 0.00000 -0.00000 0.00000 -0.00000 2.09628 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A55 2.14125 0.00001 0.00000 0.00002 0.00003 2.14128 A56 2.21397 -0.00001 -0.00000 -0.00002 -0.00003 2.21394 A57 1.92111 -0.00000 0.00000 -0.00001 -0.00001 1.92111 A58 2.11117 0.00000 0.00001 0.00001 0.00002 2.11119 A59 2.25081 0.00000 -0.00001 -0.00000 -0.00001 2.25080 A60 2.06842 -0.00000 0.00001 -0.00001 -0.00000 2.06842 A61 2.08433 -0.00000 -0.00001 -0.00000 -0.00001 2.08432 A62 2.13044 0.00000 0.00000 0.00001 0.00001 2.13045 A63 2.12144 -0.00000 -0.00000 -0.00000 -0.00001 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 0.00000 2.08415 A65 2.07759 0.00000 0.00000 0.00000 0.00000 2.07760 A66 2.00312 -0.00000 0.00000 -0.00001 -0.00001 2.00311 A67 2.12358 0.00000 0.00001 0.00001 0.00002 2.12360 A68 2.15647 0.00000 -0.00001 0.00000 -0.00001 2.15646 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00001 2.10154 A71 2.07431 0.00000 0.00001 0.00000 0.00001 2.07432 A72 2.10713 -0.00000 0.00000 -0.00001 -0.00001 2.10712 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09893 0.00000 -0.00000 0.00001 0.00000 2.09893 A75 2.08874 0.00000 0.00000 0.00000 0.00001 2.08875 A76 2.09954 -0.00000 -0.00001 0.00000 -0.00000 2.09953 A77 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A78 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A79 2.10000 -0.00000 0.00000 -0.00001 -0.00000 2.10000 A80 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A81 2.09679 -0.00000 -0.00000 -0.00000 -0.00001 2.09678 A82 2.09246 0.00000 0.00000 0.00000 0.00001 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 A85 3.14098 -0.00000 0.00022 -0.00027 -0.00005 3.14093 D1 0.00690 -0.00000 0.00006 -0.00013 -0.00006 0.00683 D2 3.14019 -0.00000 0.00003 -0.00006 -0.00002 3.14016 D3 -0.00547 0.00000 -0.00006 0.00014 0.00008 -0.00539 D4 3.12248 0.00000 -0.00005 0.00003 -0.00001 3.12247 D5 -2.84020 0.00000 0.00021 0.00002 0.00023 -2.83997 D6 -0.75466 0.00000 0.00022 0.00005 0.00027 -0.75439 D7 1.35936 -0.00000 0.00021 0.00000 0.00021 1.35957 D8 3.03736 -0.00000 0.00002 -0.00015 -0.00014 3.03722 D9 0.01026 -0.00000 0.00009 -0.00008 0.00001 0.01027 D10 -1.02901 0.00000 -0.00013 0.00002 -0.00011 -1.02912 D11 1.05651 0.00000 -0.00012 0.00000 -0.00012 1.05639 D12 3.12043 0.00000 -0.00013 0.00001 -0.00011 3.12032 D13 1.97162 -0.00000 -0.00022 -0.00007 -0.00029 1.97132 D14 -2.22605 -0.00000 -0.00022 -0.00008 -0.00030 -2.22635 D15 -0.16213 -0.00000 -0.00022 -0.00007 -0.00030 -0.16243 D16 -0.01644 -0.00000 -0.00009 0.00003 -0.00006 -0.01650 D17 3.13102 0.00000 -0.00002 0.00006 0.00004 3.13106 D18 -3.02883 0.00000 -0.00000 0.00011 0.00011 -3.02872 D19 0.11864 0.00000 0.00007 0.00014 0.00021 0.11885 D20 -0.00622 0.00000 -0.00005 0.00008 0.00003 -0.00619 D21 -3.13912 -0.00000 -0.00002 0.00000 -0.00001 -3.13913 D22 0.00186 0.00000 0.00000 0.00003 0.00003 0.00190 D23 -3.12653 0.00000 0.00003 -0.00000 0.00003 -3.12651 D24 -0.00106 0.00000 -0.00007 0.00011 0.00004 -0.00102 D25 3.13515 -0.00000 -0.00003 -0.00000 -0.00003 3.13512 D26 0.01460 0.00000 0.00005 0.00003 0.00008 0.01468 D27 -3.13317 -0.00000 -0.00003 0.00001 -0.00002 -3.13319 D28 -0.00837 -0.00000 0.00002 -0.00009 -0.00008 -0.00845 D29 3.13871 0.00000 -0.00003 0.00003 -0.00000 3.13871 D30 -0.91644 -0.00000 -0.00004 0.00008 0.00004 -0.91641 D31 1.25396 0.00000 -0.00003 0.00008 0.00005 1.25401 D32 -2.98338 -0.00000 -0.00003 0.00007 0.00004 -2.98334 D33 -2.98709 -0.00000 -0.00006 0.00008 0.00002 -2.98707 D34 -0.81669 0.00000 -0.00005 0.00008 0.00003 -0.81665 D35 1.22916 -0.00000 -0.00005 0.00008 0.00003 1.22919 D36 1.17948 -0.00000 -0.00003 0.00006 0.00003 1.17951 D37 -2.93330 0.00000 -0.00002 0.00006 0.00004 -2.93326 D38 -0.88745 0.00000 -0.00002 0.00005 0.00003 -0.88742 D39 1.23232 -0.00000 -0.00007 -0.00002 -0.00009 1.23222 D40 -0.85177 -0.00000 -0.00006 -0.00000 -0.00007 -0.85183 D41 -2.95872 -0.00000 -0.00007 -0.00002 -0.00009 -2.95881 D42 -2.99632 -0.00000 -0.00005 -0.00002 -0.00007 -2.99639 D43 1.20279 -0.00000 -0.00005 0.00000 -0.00005 1.20274 D44 -0.90416 -0.00000 -0.00006 -0.00001 -0.00007 -0.90424 D45 -0.88652 0.00000 -0.00007 0.00003 -0.00004 -0.88656 D46 -2.97060 0.00000 -0.00007 0.00006 -0.00001 -2.97061 D47 1.20564 0.00000 -0.00008 0.00004 -0.00004 1.20560 D48 -3.06731 0.00000 -0.00011 0.00003 -0.00008 -3.06739 D49 0.06888 0.00000 -0.00012 -0.00003 -0.00014 0.06874 D50 1.15337 0.00000 -0.00011 0.00003 -0.00008 1.15329 D51 -1.99361 0.00000 -0.00012 -0.00003 -0.00015 -1.99376 D52 -0.96519 -0.00000 -0.00010 -0.00002 -0.00012 -0.96531 D53 2.17101 -0.00000 -0.00011 -0.00008 -0.00019 2.17082 D54 1.11835 -0.00000 -0.00008 0.00004 -0.00004 1.11831 D55 -0.98375 0.00000 -0.00008 0.00004 -0.00004 -0.98378 D56 -3.07204 -0.00000 -0.00009 0.00004 -0.00004 -3.07208 D57 -1.07139 -0.00000 -0.00008 0.00004 -0.00004 -1.07143 D58 3.10970 -0.00000 -0.00008 0.00004 -0.00003 3.10967 D59 1.02141 -0.00000 -0.00009 0.00004 -0.00004 1.02137 D60 -3.12379 0.00000 -0.00008 0.00005 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3.14064 D97 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D98 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00203 0.00000 0.00001 0.00000 0.00001 -0.00202 D100 3.13908 0.00000 0.00001 0.00000 0.00001 3.13909 D101 -3.13042 0.00000 0.00002 0.00001 0.00003 -3.13039 D102 0.02458 0.00000 0.00003 0.00002 0.00004 0.02463 D103 0.00951 0.00000 0.00000 0.00002 0.00002 0.00953 D104 -3.11867 0.00000 0.00001 0.00003 0.00004 -3.11863 D105 3.13250 -0.00000 -0.00002 -0.00001 -0.00002 3.13247 D106 -0.00687 -0.00000 -0.00002 -0.00001 -0.00003 -0.00690 D107 -0.00747 -0.00000 0.00000 -0.00002 -0.00002 -0.00749 D108 3.13635 -0.00000 -0.00000 -0.00002 -0.00002 3.13633 D109 -0.00515 -0.00000 0.00000 -0.00001 -0.00001 -0.00516 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12324 -0.00000 -0.00001 -0.00002 -0.00002 3.12321 D112 -0.01162 -0.00000 -0.00001 -0.00001 -0.00002 -0.01164 D113 0.00111 0.00000 -0.00000 0.00001 0.00000 0.00111 D114 -3.13861 0.00000 0.00001 0.00001 0.00001 -3.13860 D115 3.14045 0.00000 -0.00000 0.00001 0.00001 3.14046 D116 0.00073 0.00000 0.00001 0.00001 0.00002 0.00075 D117 -0.00135 -0.00000 -0.00000 -0.00000 -0.00001 -0.00136 D118 -3.14003 -0.00000 -0.00001 0.00001 0.00000 -3.14002 D119 3.13352 -0.00000 -0.00000 -0.00001 -0.00001 3.13351 D120 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D121 0.00336 0.00000 0.00001 0.00000 0.00001 0.00337 D122 -3.14115 0.00000 0.00001 -0.00001 -0.00000 -3.14115 D123 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D124 -0.00142 -0.00000 -0.00000 -0.00001 -0.00001 -0.00144 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001550 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-5.352185D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760014 -1.707099 2.595504 2 9 0 -3.549952 -0.986355 1.770138 3 9 0 -6.992686 -0.954188 -1.394860 4 8 0 -0.814956 0.232591 -1.269196 5 7 0 -2.113692 2.018081 0.699726 6 7 0 1.554216 -1.055025 0.250570 7 7 0 -1.845364 2.724916 -0.422705 8 7 0 -3.653056 3.571728 0.626399 9 7 0 8.627978 0.998801 -1.668192 10 6 0 -1.513065 -0.224008 -0.137169 11 6 0 -0.879518 -1.583660 0.285831 12 6 0 -1.361866 0.816087 1.000628 13 6 0 -2.998532 -0.432725 -0.467597 14 6 0 -0.817892 -2.562492 -0.891230 15 6 0 0.487890 -1.412350 0.896604 16 6 0 -3.943236 -0.798796 0.489487 17 6 0 -3.470733 -0.253370 -1.767762 18 6 0 2.656772 -0.986589 1.076202 19 6 0 -5.286725 -0.980051 0.211770 20 6 0 -4.810222 -0.425020 -2.099610 21 6 0 -3.197426 2.529076 1.301573 22 6 0 2.414546 -1.304223 2.384035 23 6 0 -5.696287 -0.785417 -1.097971 24 6 0 3.951389 -0.574419 0.500172 25 6 0 -2.795427 3.644126 -0.420448 26 6 0 5.149753 -0.724527 1.208963 27 6 0 3.986569 -0.017934 -0.784143 28 6 0 6.354395 -0.319587 0.657066 29 6 0 5.185998 0.388489 -1.347255 30 6 0 6.375616 0.240267 -0.625685 31 6 0 7.621269 0.659564 -1.202623 32 1 0 -1.532507 -2.000813 1.057428 33 1 0 -0.306947 1.078896 1.099926 34 1 0 -1.726999 0.428144 1.950462 35 1 0 -0.157234 -2.177517 -1.668722 36 1 0 -1.813204 -2.713711 -1.315751 37 1 0 -0.436329 -3.528599 -0.552703 38 1 0 -1.008406 1.180370 -1.368611 39 1 0 -2.756875 0.021853 -2.534274 40 1 0 -5.984094 -1.260845 0.990534 41 1 0 -5.164464 -0.283385 -3.113298 42 1 0 -3.605837 2.119231 2.213912 43 1 0 3.099144 -1.311149 3.219120 44 1 0 -2.864250 4.390723 -1.198289 45 1 0 5.150940 -1.172321 2.196526 46 1 0 3.059691 0.093458 -1.334131 47 1 0 7.277976 -0.440498 1.211508 48 1 0 5.205226 0.821088 -2.341088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751814 4.676608 0.000000 4 O 4.602047 4.266566 6.291946 0.000000 5 N 5.072389 3.497893 6.084920 2.958267 0.000000 6 N 2.560209 5.326004 8.704432 3.095257 4.806169 7 N 5.961573 4.635484 6.401236 2.826655 1.353317 8 N 7.156716 4.700520 5.976833 4.774718 2.188342 9 N 9.349110 12.808783 15.744651 9.482367 11.046694 10 C 3.851486 2.892732 5.669321 1.406174 2.467409 11 C 2.835118 3.113062 6.371168 2.391871 3.829756 12 C 3.662305 2.937458 6.370116 2.406591 1.449335 13 C 5.013311 2.370237 4.133401 2.419342 2.855177 14 C 3.921581 4.126892 6.400654 2.820523 5.019151 15 C 1.745620 4.153155 7.837074 3.015614 4.309854 16 C 5.232674 1.352744 3.588044 3.734014 3.365446 17 C 6.249052 3.613901 3.610312 2.745520 3.617947 18 C 2.534779 6.245395 9.960885 4.363506 5.650407 19 C 6.540171 2.333437 2.343552 4.864204 4.392611 20 C 7.396982 4.108324 2.353687 4.133302 4.590892 21 C 5.939762 3.563998 5.814455 4.190330 1.340827 22 C 1.715955 6.004427 10.143894 5.112493 5.863407 23 C 7.495004 3.587922 1.340626 4.989293 4.891452 24 C 3.982242 7.619226 11.113422 5.147812 6.598945 25 C 7.097376 5.177773 6.301664 4.034999 2.088917 26 C 4.707202 8.721716 12.420607 6.529556 7.780672 27 C 4.968496 8.016317 11.036013 4.832461 6.600031 28 C 6.081104 9.988973 13.518790 7.444124 8.784930 29 C 6.286984 9.376841 12.252567 6.003486 7.754429 30 C 6.760420 10.284039 13.443581 7.219314 8.774149 31 C 8.191684 11.676580 14.704042 8.447285 10.011691 32 H 2.776256 2.367945 6.076405 3.303960 4.076424 33 H 3.337204 3.902758 7.420006 2.566524 2.075224 34 H 3.340745 2.314407 6.389795 3.352053 2.059556 35 H 4.387056 4.975455 6.949456 2.529988 5.200030 36 H 4.788804 3.939894 5.470760 3.111167 5.151922 37 H 3.828878 4.642547 7.093846 3.847502 5.928557 38 H 5.213347 4.583218 6.353632 0.972415 2.490267 39 H 6.455417 4.491482 4.493665 2.327204 3.854525 40 H 6.946803 2.570638 2.607949 5.835814 5.080939 41 H 8.349660 5.191219 2.597192 4.752385 5.398435 42 H 5.817824 3.137630 5.825795 4.845665 2.128260 43 H 2.452998 6.812893 11.102309 6.152097 6.678680 44 H 8.044351 6.180187 6.756531 4.636237 3.129732 45 H 4.441329 8.713318 12.665437 7.041088 8.074278 46 H 4.896177 7.381724 10.107004 3.877688 5.882570 47 H 6.782592 10.856060 14.515813 8.491319 9.721623 48 H 7.107853 9.839825 12.362687 6.143116 8.015354 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975942 2.255096 0.000000 9 N 7.611699 10.687451 12.755740 0.000000 10 C 3.201428 2.981293 4.423823 10.328604 0.000000 11 C 2.490735 4.471992 5.864003 10.043894 1.558513 12 C 3.545022 2.429666 3.603215 10.341807 1.548948 13 C 4.650864 3.361921 4.202484 11.775672 1.536020 14 C 3.033654 5.406653 6.926038 10.124768 2.553503 15 C 1.296955 4.929668 6.485482 8.868645 2.546500 16 C 5.508603 4.201156 4.382286 12.881085 2.574647 17 C 5.474160 3.649820 4.516262 12.163744 2.547972 18 C 1.379123 6.024220 7.797083 6.865040 4.409233 19 C 6.841461 5.096303 4.853811 14.179882 3.864436 20 C 6.813686 4.639449 4.974349 13.520303 3.842242 21 C 6.043880 2.199900 1.323096 12.288264 3.533628 22 C 2.313858 6.500661 7.979974 7.767317 4.790559 23 C 7.379772 5.254334 5.112040 14.446216 4.328703 24 C 2.457584 6.733473 8.662219 5.389556 5.512644 25 C 6.438298 1.321957 1.355233 11.791895 4.084993 26 C 3.735724 7.968229 9.812575 4.831762 6.815844 27 C 2.839460 6.454868 8.557989 4.833009 5.541391 28 C 4.873174 8.813113 10.737427 3.509153 7.908026 29 C 4.222158 7.466842 9.599854 3.510372 6.834976 30 C 5.068679 8.590646 10.641457 2.595251 7.917417 31 C 6.469986 9.720653 11.787130 1.159871 9.238612 32 H 3.327670 4.961975 5.977937 10.939019 2.141139 33 H 2.956172 2.719286 4.199391 9.354239 2.163951 34 H 3.981933 3.304708 3.917264 10.983890 2.197560 35 H 2.805839 5.332560 7.109302 9.341785 2.828450 36 H 4.067446 5.511555 6.831087 11.087166 2.770877 37 H 3.275070 6.411610 7.883671 10.193298 3.500336 38 H 3.766399 1.995209 4.085686 9.642750 1.934789 39 H 5.244094 3.549102 4.836797 11.459468 2.711756 40 H 7.577336 5.917146 5.377740 15.022899 4.726187 41 H 7.553257 5.225475 5.579568 13.927088 4.711007 42 H 6.368418 3.227673 2.152249 12.883801 3.924034 43 H 3.356291 7.348529 8.726792 7.732380 5.806808 44 H 7.160879 2.101087 2.149989 11.991549 4.924167 45 H 4.091079 8.425979 10.123322 5.633792 7.124212 46 H 2.469159 5.640464 7.810442 5.651289 4.737468 47 H 5.836307 9.794174 11.658807 3.490954 8.896528 48 H 4.854520 7.550866 9.738643 3.492793 7.147372 11 12 13 14 15 11 C 0.000000 12 C 2.549977 0.000000 13 C 2.526366 2.528615 0.000000 14 C 1.532116 3.910221 3.077428 0.000000 15 C 1.507381 2.897990 3.869864 2.494843 0.000000 16 C 3.169204 3.087488 1.393729 3.845097 4.491889 17 C 3.563890 3.640747 1.394838 3.624627 4.910476 18 C 3.672401 4.405088 5.888339 4.292732 2.217561 19 C 4.448966 4.387815 2.448863 4.867360 5.831128 20 C 4.741645 4.800310 2.438390 4.686967 6.166206 21 C 4.828978 2.528672 3.455689 6.032796 5.411136 22 C 3.915534 4.546517 6.180027 4.770666 2.436421 23 C 5.074777 5.075050 2.792784 5.196101 6.528048 24 C 4.939856 5.514947 7.018408 5.351119 3.585403 25 C 5.612423 3.474530 4.082180 6.531033 6.171122 26 C 6.159740 6.694631 8.324095 6.587997 4.722673 27 C 5.222561 5.699716 7.004562 5.437746 4.124326 28 C 7.352904 7.806950 9.420983 7.672649 5.972218 29 C 6.583831 6.969212 8.272528 6.705441 5.509096 30 C 7.536216 7.927490 9.399605 7.724800 6.301891 31 C 8.916890 9.250704 10.701100 9.038697 7.719111 32 H 1.093514 2.822635 2.633217 2.150215 2.110487 33 H 2.842498 1.091688 3.462190 4.181563 2.622863 34 H 2.745283 1.089039 2.864420 4.224404 3.066556 35 H 2.166711 4.187867 3.544006 1.090490 2.753646 36 H 2.171140 4.246033 2.706893 1.092580 3.447186 37 H 2.163872 4.705928 4.019523 1.092500 2.726386 38 H 3.223918 2.423000 2.715604 3.777989 3.753970 39 H 3.749017 3.882317 2.129834 3.624650 4.935216 40 H 5.163091 5.067420 3.424253 5.650218 6.474438 41 H 5.621882 5.709026 3.422469 5.387449 7.021608 42 H 4.986152 2.864550 3.751238 6.271608 5.564707 43 H 4.950576 5.417329 7.179496 5.814121 3.496136 44 H 6.468000 4.457624 4.880327 7.254589 7.021472 45 H 6.339273 6.913797 8.605722 6.862490 4.846798 46 H 4.577594 5.052074 6.142460 4.720792 3.722606 47 H 8.289054 8.733290 10.412785 8.629452 6.866508 48 H 7.050364 7.368432 8.507859 7.058941 6.141999 16 17 18 19 20 16 C 0.000000 17 C 2.369794 0.000000 18 C 6.628695 6.795002 0.000000 19 C 1.383815 2.782883 7.990395 0.000000 20 C 2.755866 1.390617 8.133703 2.424375 0.000000 21 C 3.505774 4.151809 6.832446 4.226916 4.784960 22 C 6.653281 7.278614 1.367477 8.008332 8.548294 23 C 2.365035 2.384278 8.633718 1.386018 1.385019 24 C 7.897819 7.767528 1.475713 9.251511 9.140404 25 C 4.678141 4.178728 7.308211 5.290490 4.841171 26 C 9.121711 9.132123 2.510231 10.487123 10.499402 27 C 8.069305 7.525576 2.483453 9.376113 8.903914 28 C 10.310137 10.120144 3.780606 11.668340 11.500393 29 C 9.387554 8.690673 3.763106 10.676206 10.057447 30 C 10.430818 9.924647 4.269824 11.755879 11.302125 31 C 11.778277 11.143848 5.705181 13.088359 12.510910 32 H 2.753001 3.846035 4.310343 3.981362 4.815955 33 H 4.137748 4.473042 3.612537 5.461343 5.725231 34 H 2.924301 4.162963 4.688629 4.204487 5.161127 35 H 4.570836 3.832940 4.107499 5.593018 4.990711 36 H 3.385679 3.000833 5.355845 4.171839 3.851578 37 H 4.564689 4.627214 4.322316 5.532256 5.581762 38 H 3.997855 2.877149 4.909821 5.046685 4.191114 39 H 3.350231 1.082997 6.584835 3.865839 2.145894 40 H 2.151660 3.865253 8.645642 1.082424 3.409629 41 H 3.838894 2.163352 8.900457 3.399466 1.083103 42 H 3.406224 4.636940 7.082427 4.054566 5.150750 43 H 7.570238 8.315719 2.212042 8.914963 9.572469 44 H 5.562725 4.718020 8.035575 6.058207 5.271676 45 H 9.260537 9.533798 2.740529 10.626433 10.873821 46 H 7.291274 6.553989 2.671806 8.555985 7.924033 47 H 11.250124 11.155529 4.655326 12.615954 12.533486 48 H 9.712391 8.761018 4.630355 10.947247 10.095558 21 22 23 24 25 21 C 0.000000 22 C 6.881870 0.000000 23 C 4.794579 8.841896 0.000000 24 C 7.834505 2.538394 9.781422 0.000000 25 C 2.090526 7.713307 5.338060 8.010192 0.000000 26 C 8.959348 3.032854 11.088834 1.400355 9.212274 27 C 7.902358 3.763396 9.718293 1.400135 7.716115 28 C 9.988371 4.412974 12.186717 2.421568 10.029521 29 C 9.048768 4.946589 10.948256 2.421659 8.669561 30 C 10.029761 5.209025 12.124600 2.794306 9.784499 31 C 11.261005 6.620464 13.396127 4.229686 10.864022 32 H 4.832335 4.221889 4.843552 5.693702 5.970295 33 H 3.240147 3.838583 6.111579 4.607231 3.883873 34 H 2.645209 4.510152 5.149847 5.945801 4.135854 35 H 6.341722 4.878682 5.739756 4.914754 6.512279 36 H 6.021070 5.792145 4.340977 6.411293 6.495262 37 H 6.910675 4.658300 5.957309 5.393310 7.551876 38 H 3.706845 5.654392 5.090559 5.583117 3.187876 39 H 4.603691 7.258914 3.369687 7.386758 4.194116 40 H 4.714421 8.513570 2.161185 9.971231 6.018074 41 H 5.591982 9.418289 2.143924 9.810231 5.318752 42 H 1.080340 6.927770 4.876016 8.203921 3.149908 43 H 7.620440 1.079856 9.811894 2.943089 8.517463 44 H 3.134652 8.551674 5.901095 8.601762 1.080361 45 H 9.175865 2.745981 11.343092 2.161950 9.653573 46 H 7.213230 4.024237 8.803143 2.146124 6.908289 47 H 10.888551 5.076790 13.182722 3.404426 10.991855 48 H 9.316156 5.884865 11.089147 3.404747 8.698784 26 27 28 29 30 26 C 0.000000 27 C 2.413450 0.000000 28 C 1.385542 2.788311 0.000000 29 C 2.788255 1.385967 2.425660 0.000000 30 C 2.408215 2.408179 1.399764 1.399223 0.000000 31 C 3.720194 3.720910 2.454007 2.454577 1.435381 32 H 6.804738 6.146820 8.074034 7.525262 8.390096 33 H 5.748026 4.815292 6.820950 6.052916 6.952531 34 H 7.012003 6.349953 8.218327 7.659375 8.504363 35 H 6.209377 4.755773 7.159784 5.936148 7.043560 36 H 7.669016 6.417725 8.736905 7.655943 8.732638 37 H 6.493889 5.651580 7.607577 6.898221 7.785388 38 H 6.942293 5.169846 7.782292 6.244851 7.480609 39 H 8.779730 6.966963 9.660045 8.039444 9.332353 40 H 11.148897 10.203354 12.378832 11.530677 12.554997 41 H 11.191944 9.446525 12.120275 10.521520 11.816763 42 H 9.260521 8.438035 10.371973 9.642289 10.546242 43 H 2.930846 4.299540 4.259574 5.300520 5.284382 44 H 9.807389 8.157297 10.517260 8.991471 10.145407 45 H 1.084344 3.401876 2.131993 3.872433 3.385279 46 H 3.391870 1.083512 3.871763 2.146718 3.393937 47 H 2.147094 3.872279 1.083987 3.407471 2.157075 48 H 3.872320 2.147827 3.407441 1.084074 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796788 0.000000 33 H 8.266449 3.314877 0.000000 34 H 9.868415 2.595220 1.778605 0.000000 35 H 8.292851 3.058512 4.276921 4.727803 0.000000 36 H 10.020033 2.493792 4.742170 4.532862 1.776043 37 H 9.104284 2.475532 4.896625 4.856694 1.774491 38 H 8.646970 4.034881 2.568270 3.478284 3.477062 39 H 10.482644 4.300067 4.508535 4.619369 3.513480 40 H 13.914159 4.513165 6.141364 4.679424 6.470257 41 H 12.962052 5.790996 6.572863 6.161501 5.544988 42 H 11.825872 4.755094 3.633997 2.541498 6.740160 43 H 6.624586 5.157590 4.669556 5.284532 5.936800 44 H 11.129585 6.907498 4.773864 5.187485 7.119762 45 H 4.583944 6.830257 6.004919 7.065981 6.642836 46 H 4.598453 5.585141 4.269657 5.814891 3.951947 47 H 2.675072 8.948907 7.736412 9.076903 8.160595 48 H 2.675716 8.056679 6.503160 8.162569 6.180590 36 37 38 39 40 36 H 0.000000 37 H 1.772589 0.000000 38 H 3.976727 4.813249 0.000000 39 H 3.139845 4.681588 2.399598 0.000000 40 H 4.982579 6.188860 6.023501 4.948184 0.000000 41 H 4.513159 6.280392 4.739127 2.494980 4.297517 42 H 6.247350 7.042580 4.523558 5.259753 4.310182 43 H 6.831061 5.625238 6.642808 8.316934 9.352772 44 H 7.182721 8.308264 3.712079 4.569837 6.816494 45 H 7.950552 6.657918 7.495525 9.291935 11.200502 46 H 5.623668 5.094319 4.210936 5.939520 9.435478 47 H 9.705880 8.494664 8.828837 10.721142 13.289256 48 H 7.924928 7.344743 6.299525 8.004445 11.858964 41 42 43 44 45 41 H 0.000000 42 H 6.048226 0.000000 43 H 10.461502 7.598336 0.000000 44 H 5.550273 4.165662 9.358787 0.000000 45 H 11.635807 9.354986 2.296702 10.330319 0.000000 46 H 8.422836 7.818032 4.765141 7.319700 4.294305 47 H 13.173570 11.225614 4.717116 11.489672 2.455628 48 H 10.456894 10.003401 6.316481 8.897456 4.956467 46 47 48 46 H 0.000000 47 H 4.955736 0.000000 48 H 2.479260 4.302189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0627747 0.0597111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4060231790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3638911863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000006 -0.000000 0.000007 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363469 A.U. after 6 cycles NFock= 6 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 -0.000002418 -0.000006307 -0.000009710 2 9 -0.000001304 -0.000001030 -0.000004158 3 9 -0.000000521 0.000001620 0.000001356 4 8 0.000006430 -0.000001733 -0.000001327 5 7 0.000004873 -0.000000407 0.000010707 6 7 0.000006756 0.000000645 0.000000586 7 7 0.000000557 0.000003206 -0.000003305 8 7 0.000001098 -0.000009364 -0.000000834 9 7 -0.000001919 0.000001904 -0.000000130 10 6 -0.000001629 -0.000004083 0.000003733 11 6 -0.000000670 0.000002427 -0.000001647 12 6 -0.000002599 -0.000000145 -0.000000450 13 6 -0.000002008 0.000001795 -0.000013519 14 6 0.000000318 -0.000002071 -0.000007440 15 6 -0.000002108 -0.000000208 0.000008189 16 6 -0.000004675 -0.000004339 0.000011704 17 6 0.000002082 0.000002850 0.000004631 18 6 -0.000007976 -0.000005474 -0.000008621 19 6 0.000005358 0.000000816 0.000003115 20 6 -0.000005787 0.000000875 0.000002570 21 6 -0.000000027 -0.000002087 0.000003825 22 6 0.000004088 0.000001772 0.000004282 23 6 0.000001966 0.000003339 -0.000007364 24 6 0.000003093 -0.000001051 -0.000000272 25 6 -0.000002788 0.000006834 0.000011740 26 6 0.000004694 -0.000000618 -0.000001718 27 6 -0.000001704 0.000003844 -0.000006354 28 6 -0.000004403 -0.000003295 0.000003577 29 6 -0.000000121 -0.000000433 0.000004158 30 6 0.000001316 0.000003132 -0.000006493 31 6 0.000000197 0.000000344 0.000000761 32 1 0.000002275 -0.000001458 -0.000002425 33 1 0.000000225 -0.000001416 0.000001341 34 1 -0.000000210 -0.000002037 0.000001070 35 1 -0.000000234 0.000002236 -0.000001263 36 1 -0.000000134 0.000002603 -0.000001791 37 1 -0.000001098 0.000001062 -0.000003374 38 1 -0.000002096 0.000003543 0.000001430 39 1 0.000000740 0.000002052 0.000001439 40 1 -0.000000743 -0.000001520 -0.000000379 41 1 -0.000001166 0.000003683 0.000000537 42 1 -0.000000371 0.000001365 0.000004607 43 1 0.000001225 -0.000002821 -0.000002639 44 1 0.000000564 0.000000876 0.000004741 45 1 -0.000000137 -0.000003181 -0.000002329 46 1 0.000000410 0.000000672 0.000000438 47 1 0.000001269 -0.000001548 -0.000001783 48 1 -0.000000687 0.000003133 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013519 RMS 0.000003789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007392 RMS 0.000001708 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.80D-09 DEPred=-5.35D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.20D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00328 0.00367 0.00537 0.00710 Eigenvalues --- 0.00769 0.00961 0.01289 0.01507 0.01536 Eigenvalues --- 0.01767 0.01817 0.01840 0.02094 0.02099 Eigenvalues --- 0.02140 0.02152 0.02159 0.02173 0.02189 Eigenvalues --- 0.02194 0.02206 0.02211 0.02217 0.02219 Eigenvalues --- 0.02247 0.02254 0.02277 0.02287 0.02301 Eigenvalues --- 0.02442 0.02492 0.02513 0.02771 0.03448 Eigenvalues --- 0.03852 0.04877 0.04904 0.05168 0.05548 Eigenvalues --- 0.05617 0.05698 0.05901 0.06477 0.06593 Eigenvalues --- 0.07394 0.07865 0.08365 0.09295 0.12738 Eigenvalues --- 0.14803 0.15744 0.15908 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16019 0.16081 0.16116 0.16472 0.17018 Eigenvalues --- 0.17656 0.19173 0.20154 0.21963 0.22370 Eigenvalues --- 0.22713 0.23166 0.23552 0.23916 0.24160 Eigenvalues --- 0.24265 0.24716 0.24827 0.25001 0.25065 Eigenvalues --- 0.25160 0.25262 0.25890 0.26063 0.27093 Eigenvalues --- 0.27604 0.28958 0.29080 0.29924 0.31266 Eigenvalues --- 0.31741 0.32626 0.33484 0.33810 0.34511 Eigenvalues --- 0.34554 0.34627 0.34676 0.34864 0.35229 Eigenvalues --- 0.35414 0.35492 0.35501 0.35583 0.35625 Eigenvalues --- 0.35688 0.35855 0.35938 0.36055 0.36103 Eigenvalues --- 0.36451 0.39792 0.40526 0.41967 0.42615 Eigenvalues --- 0.43127 0.43349 0.45039 0.45790 0.46655 Eigenvalues --- 0.46712 0.47056 0.47639 0.47688 0.47890 Eigenvalues --- 0.48411 0.49040 0.49617 0.51876 0.52075 Eigenvalues --- 0.53184 0.54025 0.55466 0.56683 0.61570 Eigenvalues --- 0.63149 0.66387 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.56320788D-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: 1.60480 -0.60480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29874 -0.00001 -0.00001 -0.00001 -0.00002 3.29872 R2 3.24269 0.00000 0.00000 0.00001 0.00001 3.24270 R3 2.55632 -0.00000 0.00000 -0.00001 -0.00001 2.55631 R4 2.53342 0.00000 0.00001 0.00000 0.00001 2.53342 R5 2.65728 0.00000 0.00000 0.00001 0.00001 2.65729 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55740 0.00001 0.00001 0.00001 0.00002 2.55742 R8 2.73885 0.00000 0.00000 0.00000 0.00000 2.73885 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45089 0.00000 -0.00000 0.00001 0.00000 2.45089 R11 2.60616 -0.00001 -0.00000 -0.00001 -0.00001 2.60615 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.56102 -0.00000 -0.00001 -0.00000 -0.00001 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19183 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92709 0.00000 -0.00001 0.00001 0.00000 2.92709 R18 2.90266 0.00000 -0.00001 0.00001 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63377 0.00001 -0.00000 0.00001 0.00001 2.63378 R25 2.63586 -0.00000 -0.00000 -0.00001 -0.00001 2.63585 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61503 -0.00000 0.00001 -0.00001 0.00000 2.61503 R30 2.62788 0.00000 0.00000 0.00001 0.00001 2.62789 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61920 0.00000 -0.00001 0.00001 -0.00000 2.61919 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61731 -0.00000 -0.00000 -0.00001 -0.00001 2.61730 R37 2.04677 0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64587 0.00000 -0.00000 0.00000 -0.00000 2.64587 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04911 0.00000 0.00001 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71248 -0.00000 0.00001 -0.00000 0.00000 2.71248 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87551 -0.00000 0.00002 -0.00001 0.00001 1.87552 A3 2.09729 0.00000 -0.00001 0.00001 -0.00001 2.09728 A4 1.91080 -0.00000 -0.00000 -0.00000 -0.00001 1.91079 A5 2.26810 -0.00000 0.00001 -0.00001 -0.00000 2.26809 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79186 -0.00000 0.00000 0.00000 0.00001 1.79186 A8 1.79092 0.00000 0.00001 0.00001 0.00002 1.79094 A9 1.87545 -0.00000 0.00000 -0.00002 -0.00002 1.87543 A10 1.90165 0.00000 -0.00000 -0.00000 -0.00001 1.90165 A11 1.92950 0.00000 -0.00001 0.00001 -0.00000 1.92950 A12 1.92491 0.00000 0.00002 0.00000 0.00002 1.92493 A13 1.91025 0.00000 0.00002 0.00000 0.00002 1.91027 A14 1.92161 -0.00000 -0.00002 0.00001 -0.00001 1.92160 A15 1.94464 -0.00000 -0.00001 -0.00000 -0.00002 1.94462 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85623 0.00000 0.00002 0.00000 0.00002 1.85625 A18 1.92560 0.00000 0.00001 -0.00000 0.00001 1.92561 A19 1.89905 0.00000 -0.00001 -0.00000 -0.00001 1.89905 A20 1.87459 -0.00000 -0.00001 0.00000 -0.00001 1.87458 A21 1.93237 0.00000 -0.00001 0.00002 0.00001 1.93238 A22 1.89705 -0.00000 -0.00001 -0.00000 -0.00001 1.89704 A23 1.87820 -0.00000 0.00000 -0.00001 -0.00000 1.87820 A24 1.89947 -0.00000 0.00000 -0.00000 0.00000 1.89948 A25 1.94845 -0.00000 0.00001 -0.00001 -0.00000 1.94844 A26 1.90754 0.00000 0.00001 -0.00000 0.00000 1.90754 A27 2.14538 -0.00000 -0.00001 -0.00000 -0.00001 2.14536 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.03131 0.00000 0.00001 0.00000 0.00001 2.03131 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00001 1.92471 A31 1.92868 -0.00000 -0.00000 -0.00001 -0.00001 1.92867 A32 1.91873 -0.00000 0.00001 -0.00000 0.00001 1.91874 A33 1.90047 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89813 0.00000 -0.00000 0.00001 0.00000 1.89813 A35 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11364 A38 2.18378 -0.00000 0.00000 -0.00000 -0.00000 2.18378 A39 2.08227 0.00000 0.00001 0.00000 0.00001 2.08228 A40 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 A41 2.15875 -0.00000 -0.00000 -0.00001 -0.00001 2.15874 A42 2.13253 0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05925 -0.00000 -0.00000 -0.00001 -0.00001 2.05924 A44 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A45 2.00360 0.00000 0.00000 0.00000 0.00001 2.00360 A46 2.07320 0.00000 -0.00000 0.00000 0.00000 2.07320 A47 2.20631 -0.00000 -0.00000 -0.00001 -0.00001 2.20629 A48 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 A49 2.11190 0.00000 -0.00001 0.00000 -0.00001 2.11189 A50 2.12459 -0.00000 0.00001 -0.00001 0.00000 2.12460 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A55 2.14128 0.00000 0.00002 0.00001 0.00003 2.14130 A56 2.21394 -0.00000 -0.00002 -0.00001 -0.00002 2.21392 A57 1.92111 -0.00000 -0.00000 -0.00001 -0.00001 1.92109 A58 2.11119 0.00000 0.00001 0.00001 0.00002 2.11121 A59 2.25080 0.00000 -0.00001 -0.00000 -0.00001 2.25079 A60 2.06842 -0.00000 -0.00000 -0.00001 -0.00001 2.06841 A61 2.08432 0.00000 -0.00001 0.00000 -0.00000 2.08432 A62 2.13045 0.00000 0.00001 0.00000 0.00001 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07760 0.00000 0.00000 0.00000 0.00001 2.07760 A66 2.00311 -0.00000 -0.00001 -0.00001 -0.00001 2.00310 A67 2.12360 -0.00000 0.00001 -0.00000 0.00001 2.12361 A68 2.15646 0.00000 -0.00000 0.00001 0.00001 2.15647 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 -0.00000 -0.00000 -0.00001 2.10154 A71 2.07432 0.00000 0.00000 0.00000 0.00001 2.07433 A72 2.10712 -0.00000 -0.00000 -0.00000 -0.00001 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09893 0.00000 0.00000 0.00001 0.00001 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08875 A76 2.09953 0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09488 -0.00000 -0.00000 -0.00000 -0.00001 2.09488 A78 2.08884 0.00000 0.00000 0.00000 0.00001 2.08885 A79 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00001 -0.00000 -0.00001 2.09677 A82 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09248 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14119 0.00000 0.00001 0.00001 0.00001 3.14120 A85 3.14093 -0.00000 -0.00003 0.00004 0.00001 3.14095 D1 0.00683 0.00000 -0.00004 0.00012 0.00009 0.00692 D2 3.14016 0.00000 -0.00001 0.00008 0.00006 3.14023 D3 -0.00539 -0.00000 0.00005 -0.00014 -0.00009 -0.00549 D4 3.12247 -0.00000 -0.00001 -0.00006 -0.00006 3.12241 D5 -2.83997 -0.00000 0.00014 -0.00005 0.00009 -2.83988 D6 -0.75439 -0.00000 0.00016 -0.00006 0.00010 -0.75429 D7 1.35957 -0.00000 0.00013 -0.00005 0.00008 1.35965 D8 3.03722 -0.00000 -0.00008 -0.00001 -0.00010 3.03712 D9 0.01027 0.00000 0.00000 0.00002 0.00002 0.01029 D10 -1.02912 -0.00000 -0.00007 0.00002 -0.00005 -1.02917 D11 1.05639 0.00000 -0.00007 0.00003 -0.00005 1.05635 D12 3.12032 0.00000 -0.00007 0.00002 -0.00005 3.12026 D13 1.97132 -0.00000 -0.00018 -0.00002 -0.00020 1.97112 D14 -2.22635 -0.00000 -0.00018 -0.00001 -0.00020 -2.22654 D15 -0.16243 -0.00000 -0.00018 -0.00002 -0.00020 -0.16263 D16 -0.01650 0.00000 -0.00003 0.00006 0.00003 -0.01647 D17 3.13106 0.00000 0.00002 0.00000 0.00002 3.13109 D18 -3.02872 0.00000 0.00007 0.00010 0.00017 -3.02855 D19 0.11885 0.00000 0.00012 0.00004 0.00016 0.11901 D20 -0.00619 -0.00000 0.00002 -0.00007 -0.00005 -0.00624 D21 -3.13913 -0.00000 -0.00001 -0.00002 -0.00003 -3.13916 D22 0.00190 -0.00000 0.00002 -0.00004 -0.00002 0.00188 D23 -3.12651 0.00000 0.00002 0.00002 0.00004 -3.12647 D24 -0.00102 -0.00000 0.00003 -0.00010 -0.00007 -0.00109 D25 3.13512 0.00000 -0.00002 0.00003 0.00001 3.13513 D26 0.01468 -0.00000 0.00005 -0.00011 -0.00007 0.01461 D27 -3.13319 -0.00000 -0.00001 -0.00005 -0.00006 -3.13325 D28 -0.00845 0.00000 -0.00005 0.00013 0.00009 -0.00836 D29 3.13871 0.00000 -0.00000 0.00001 0.00001 3.13872 D30 -0.91641 -0.00000 0.00002 0.00000 0.00003 -0.91638 D31 1.25401 -0.00000 0.00003 -0.00000 0.00003 1.25404 D32 -2.98334 -0.00000 0.00002 0.00000 0.00003 -2.98331 D33 -2.98707 -0.00000 0.00001 0.00002 0.00003 -2.98703 D34 -0.81665 -0.00000 0.00002 0.00001 0.00003 -0.81662 D35 1.22919 -0.00000 0.00002 0.00002 0.00003 1.22922 D36 1.17951 0.00000 0.00002 0.00000 0.00002 1.17953 D37 -2.93326 0.00000 0.00002 -0.00000 0.00002 -2.93324 D38 -0.88742 0.00000 0.00002 0.00001 0.00002 -0.88740 D39 1.23222 0.00000 -0.00006 0.00002 -0.00003 1.23219 D40 -0.85183 0.00000 -0.00004 0.00001 -0.00003 -0.85186 D41 -2.95881 0.00000 -0.00005 0.00002 -0.00003 -2.95884 D42 -2.99639 -0.00000 -0.00004 -0.00000 -0.00005 -2.99644 D43 1.20274 -0.00000 -0.00003 -0.00001 -0.00004 1.20270 D44 -0.90424 -0.00000 -0.00004 -0.00000 -0.00005 -0.90428 D45 -0.88656 0.00000 -0.00002 0.00001 -0.00002 -0.88657 D46 -2.97061 -0.00000 -0.00001 -0.00000 -0.00001 -2.97062 D47 1.20560 0.00000 -0.00002 0.00001 -0.00001 1.20558 D48 -3.06739 -0.00000 -0.00005 0.00002 -0.00002 -3.06741 D49 0.06874 -0.00000 -0.00009 0.00001 -0.00007 0.06867 D50 1.15329 0.00000 -0.00005 0.00004 -0.00001 1.15328 D51 -1.99376 0.00000 -0.00009 0.00003 -0.00006 -1.99382 D52 -0.96531 0.00000 -0.00007 0.00003 -0.00004 -0.96535 D53 2.17082 -0.00000 -0.00011 0.00002 -0.00009 2.17073 D54 1.11831 -0.00000 -0.00003 0.00006 0.00004 1.11834 D55 -0.98378 0.00000 -0.00002 0.00006 0.00004 -0.98374 D56 -3.07208 0.00000 -0.00003 0.00007 0.00004 -3.07204 D57 -1.07143 0.00000 -0.00002 0.00006 0.00004 -1.07139 D58 3.10967 0.00000 -0.00002 0.00007 0.00005 3.10971 D59 1.02137 0.00000 -0.00003 0.00007 0.00004 1.02141 D60 -3.12381 0.00000 -0.00001 0.00006 0.00005 -3.12376 D61 1.05728 0.00000 -0.00001 0.00007 0.00005 1.05734 D62 -1.03102 0.00000 -0.00002 0.00007 0.00005 -1.03096 D63 1.93037 0.00000 -0.00004 0.00005 0.00001 1.93039 D64 -1.22047 0.00000 -0.00001 -0.00000 -0.00001 -1.22048 D65 -2.17190 -0.00000 -0.00004 0.00004 0.00000 -2.17190 D66 0.96045 -0.00000 -0.00002 -0.00001 -0.00003 0.96042 D67 -0.10449 0.00000 -0.00005 0.00004 -0.00001 -0.10449 D68 3.02786 -0.00000 -0.00002 -0.00001 -0.00003 3.02783 D69 -0.00351 -0.00000 -0.00002 -0.00001 -0.00003 -0.00355 D70 3.13176 -0.00000 -0.00002 -0.00002 -0.00005 3.13171 D71 -3.13986 0.00000 0.00002 0.00000 0.00002 -3.13985 D72 -0.00459 -0.00000 0.00001 -0.00001 0.00000 -0.00459 D73 -3.13374 0.00000 0.00003 0.00002 0.00005 -3.13370 D74 0.01543 0.00000 0.00003 0.00002 0.00005 0.01548 D75 0.00273 0.00000 -0.00001 0.00001 -0.00000 0.00273 D76 -3.13129 0.00000 -0.00001 0.00001 0.00001 -3.13128 D77 3.13837 -0.00000 -0.00001 -0.00001 -0.00002 3.13835 D78 -0.00161 -0.00000 -0.00001 -0.00001 -0.00002 -0.00163 D79 0.00296 0.00000 -0.00001 0.00001 -0.00000 0.00296 D80 -3.13702 0.00000 -0.00001 0.00001 -0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00001 -3.14088 D83 3.13445 -0.00000 0.00000 -0.00001 -0.00000 3.13444 D84 -0.00700 -0.00000 -0.00000 -0.00001 -0.00001 -0.00701 D85 0.00325 0.00000 -0.00005 0.00013 0.00008 0.00333 D86 -3.12320 0.00000 0.00001 0.00004 0.00005 -3.12315 D87 3.13048 0.00000 -0.00004 0.00007 0.00002 3.13050 D88 0.00403 -0.00000 0.00002 -0.00003 -0.00001 0.00402 D89 -2.92785 -0.00000 0.00024 0.00004 0.00028 -2.92757 D90 0.21542 0.00000 0.00024 0.00005 0.00029 0.21571 D91 0.22862 0.00000 0.00023 0.00011 0.00034 0.22896 D92 -2.91130 0.00000 0.00024 0.00012 0.00035 -2.91095 D93 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D94 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00143 0.00000 -0.00000 0.00001 0.00001 -0.00142 D96 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14065 D97 3.13972 -0.00000 0.00000 -0.00001 -0.00001 3.13971 D98 -0.00236 -0.00000 0.00000 -0.00001 -0.00000 -0.00236 D99 -0.00202 -0.00000 0.00001 -0.00001 0.00000 -0.00202 D100 3.13909 -0.00000 0.00001 -0.00000 0.00000 3.13909 D101 -3.13039 0.00000 0.00002 0.00001 0.00003 -3.13036 D102 0.02463 0.00000 0.00003 0.00002 0.00005 0.02467 D103 0.00953 0.00000 0.00001 0.00000 0.00001 0.00955 D104 -3.11863 0.00000 0.00002 0.00001 0.00003 -3.11860 D105 3.13247 -0.00000 -0.00001 -0.00001 -0.00003 3.13244 D106 -0.00690 -0.00000 -0.00002 -0.00002 -0.00003 -0.00693 D107 -0.00749 -0.00000 -0.00001 -0.00000 -0.00001 -0.00750 D108 3.13633 -0.00000 -0.00001 -0.00001 -0.00002 3.13631 D109 -0.00516 -0.00000 -0.00000 -0.00000 -0.00000 -0.00516 D110 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.12321 -0.00000 -0.00002 -0.00001 -0.00002 3.12319 D112 -0.01164 -0.00000 -0.00001 -0.00000 -0.00001 -0.01165 D113 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13860 0.00000 0.00001 0.00000 0.00001 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00001 3.14046 D116 0.00075 0.00000 0.00001 0.00000 0.00001 0.00076 D117 -0.00136 -0.00000 -0.00000 -0.00000 -0.00001 -0.00137 D118 -3.14002 -0.00000 0.00000 -0.00001 -0.00001 -3.14003 D119 3.13351 -0.00000 -0.00001 -0.00001 -0.00001 3.13350 D120 -0.00515 -0.00000 -0.00000 -0.00001 -0.00001 -0.00517 D121 0.00337 0.00000 0.00001 0.00000 0.00001 0.00338 D122 -3.14115 0.00000 -0.00000 0.00001 0.00001 -3.14114 D123 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00144 0.00000 -0.00001 0.00001 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001108 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-2.866332D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760031 -1.707161 2.595514 2 9 0 -3.549911 -0.986410 1.770195 3 9 0 -6.992754 -0.953978 -1.394680 4 8 0 -0.814956 0.232452 -1.269222 5 7 0 -2.113604 2.018070 0.699629 6 7 0 1.554227 -1.055114 0.250578 7 7 0 -1.845196 2.724880 -0.422810 8 7 0 -3.653074 3.571591 0.626028 9 7 0 8.627919 0.999029 -1.668115 10 6 0 -1.513056 -0.224093 -0.137161 11 6 0 -0.879511 -1.583737 0.285856 12 6 0 -1.361828 0.816057 1.000585 13 6 0 -2.998537 -0.432775 -0.467559 14 6 0 -0.817902 -2.562569 -0.891208 15 6 0 0.487900 -1.412418 0.896625 16 6 0 -3.943224 -0.798816 0.489561 17 6 0 -3.470771 -0.253360 -1.767698 18 6 0 2.656772 -0.986629 1.076210 19 6 0 -5.286733 -0.979987 0.211884 20 6 0 -4.810284 -0.424928 -2.099502 21 6 0 -3.197439 2.529024 1.301327 22 6 0 2.414544 -1.304175 2.384066 23 6 0 -5.696327 -0.785295 -1.097839 24 6 0 3.951381 -0.574431 0.500180 25 6 0 -2.795301 3.644048 -0.420690 26 6 0 5.149780 -0.724792 1.208857 27 6 0 3.986510 -0.017648 -0.784006 28 6 0 6.354409 -0.319794 0.656984 29 6 0 5.185932 0.388835 -1.347090 30 6 0 6.375587 0.240372 -0.625633 31 6 0 7.621229 0.659740 -1.202547 32 1 0 -1.532484 -2.000898 1.057462 33 1 0 -0.306902 1.078839 1.099878 34 1 0 -1.726981 0.428171 1.950436 35 1 0 -0.157221 -2.177610 -1.668686 36 1 0 -1.813217 -2.713744 -1.315739 37 1 0 -0.436379 -3.528694 -0.552684 38 1 0 -1.008321 1.180251 -1.368628 39 1 0 -2.756916 0.021835 -2.534224 40 1 0 -5.984089 -1.260761 0.990666 41 1 0 -5.164561 -0.283243 -3.113170 42 1 0 -3.605939 2.119229 2.213650 43 1 0 3.099137 -1.311000 3.219155 44 1 0 -2.864086 4.390607 -1.198571 45 1 0 5.150994 -1.172848 2.196305 46 1 0 3.059603 0.093923 -1.333910 47 1 0 7.278022 -0.440902 1.211333 48 1 0 5.205124 0.821674 -2.340821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447048 0.000000 3 F 8.751834 4.676607 0.000000 4 O 4.602050 4.266575 6.291943 0.000000 5 N 5.072425 3.497998 6.084842 2.958258 0.000000 6 N 2.560202 5.325992 8.704481 3.095262 4.806151 7 N 5.961583 4.635622 6.401240 2.826659 1.353327 8 N 7.156787 4.700546 5.976411 4.774593 2.188336 9 N 9.349100 12.808728 15.744664 9.482333 11.046492 10 C 3.851484 2.892735 5.669318 1.406179 2.467421 11 C 2.835110 3.113053 6.371227 2.391857 3.829779 12 C 3.662336 2.937498 6.370059 2.406593 1.449337 13 C 5.013313 2.370246 4.133397 2.419343 2.855184 14 C 3.921584 4.126890 6.400769 2.820470 5.019149 15 C 1.745610 4.153135 7.837118 3.015613 4.309857 16 C 5.232660 1.352741 3.588046 3.734018 3.365484 17 C 6.249068 3.613906 3.610314 2.745514 3.617872 18 C 2.534774 6.245361 9.960909 4.363496 5.650355 19 C 6.540170 2.333436 2.343551 4.864203 4.392606 20 C 7.397006 4.108327 2.353687 4.133299 4.590801 21 C 5.939844 3.564035 5.814135 4.190249 1.340826 22 C 1.715961 6.004377 10.143905 5.112475 5.863340 23 C 7.495015 3.587919 1.340631 4.989285 4.891386 24 C 3.982237 7.619189 11.113444 5.147796 6.598854 25 C 7.097416 5.177891 6.301517 4.034942 2.088931 26 C 4.707203 8.721707 12.420630 6.529568 7.780703 27 C 4.968478 8.016239 11.036026 4.832397 6.599751 28 C 6.081098 9.988953 13.518812 7.444128 8.784911 29 C 6.286965 9.376765 12.252583 6.003430 7.754140 30 C 6.760410 10.283993 13.443603 7.219292 8.773990 31 C 8.191674 11.676531 14.704064 8.447262 10.011509 32 H 2.776240 2.367950 6.076478 3.303961 4.076499 33 H 3.337225 3.902780 7.419958 2.566539 2.075217 34 H 3.340808 2.314433 6.389718 3.352058 2.059556 35 H 4.387035 4.975461 6.949595 2.529938 5.200008 36 H 4.788811 3.939896 5.470888 3.111071 5.151893 37 H 3.828907 4.642527 7.093953 3.847463 5.928571 38 H 5.213313 4.583264 6.353664 0.972416 2.490236 39 H 6.455428 4.491483 4.493673 2.327187 3.854427 40 H 6.946795 2.570633 2.607949 5.835813 5.080953 41 H 8.349695 5.191223 2.597188 4.752384 5.398316 42 H 5.817970 3.137640 5.825390 4.845608 2.128276 43 H 2.453016 6.812833 11.102306 6.152064 6.678576 44 H 8.044382 6.180310 6.756400 4.636181 3.129748 45 H 4.441331 8.713328 12.665453 7.041116 8.074428 46 H 4.896153 7.381617 10.107011 3.877575 5.882151 47 H 6.782594 10.856060 14.515839 8.491339 9.721678 48 H 7.107831 9.839729 12.362700 6.143034 8.014953 6 7 8 9 10 6 N 0.000000 7 N 5.128146 0.000000 8 N 6.975912 2.255084 0.000000 9 N 7.611702 10.687165 12.755547 0.000000 10 C 3.201432 2.981333 4.423725 10.328564 0.000000 11 C 2.490736 4.472017 5.863938 10.043899 1.558511 12 C 3.545020 2.429672 3.603203 10.341687 1.548950 13 C 4.650880 3.361991 4.202297 11.775648 1.536022 14 C 3.033660 5.406648 6.925903 10.124826 2.553488 15 C 1.296956 4.929653 6.485463 8.868646 2.546499 16 C 5.508608 4.201258 4.382153 12.881050 2.574646 17 C 5.474199 3.649812 4.515906 12.163746 2.547971 18 C 1.379117 6.024124 7.797063 6.865039 4.409218 19 C 6.841482 5.096376 4.853578 14.179860 3.864433 20 C 6.813737 4.639432 4.973912 13.520320 3.842242 21 C 6.043877 2.199902 1.323094 12.288107 3.533559 22 C 2.313859 6.500555 7.979961 7.767300 4.790533 23 C 7.379808 5.254351 5.111659 14.446213 4.328695 24 C 2.457581 6.733325 8.662163 5.389554 5.512623 25 C 6.438254 1.321958 1.355228 11.791614 4.084979 26 C 3.735694 7.968203 9.812687 4.831768 6.815853 27 C 2.839489 6.454512 8.557692 4.833007 5.541323 28 C 4.873152 8.813031 10.737484 3.509163 7.908024 29 C 4.222181 7.466469 9.599539 3.510366 6.834914 30 C 5.068683 8.590413 10.641322 2.595251 7.917388 31 C 6.469993 9.720391 11.786962 1.159869 9.238581 32 H 3.327665 4.962053 5.977932 10.939018 2.141154 33 H 2.956157 2.719261 4.199431 9.354099 2.163956 34 H 3.981956 3.304715 3.917267 10.983795 2.197560 35 H 2.805820 5.332530 7.109150 9.341826 2.828443 36 H 4.067442 5.511531 6.830883 11.087208 2.770831 37 H 3.275109 6.411616 7.883561 10.193427 3.500326 38 H 3.766343 1.995197 4.085569 9.642597 1.934799 39 H 5.244129 3.549049 4.836430 11.459473 2.711747 40 H 7.577350 5.917235 5.377565 15.022867 4.726183 41 H 7.553324 5.225420 5.579062 13.927129 4.711010 42 H 6.368471 3.227685 2.152236 12.883720 3.923981 43 H 3.356288 7.348379 8.726761 7.732340 5.806768 44 H 7.160824 2.101092 2.149989 11.991224 4.924157 45 H 4.091021 8.426074 10.123591 5.633808 7.124239 46 H 2.469220 5.639956 7.809966 5.651288 4.737358 47 H 5.836277 9.794167 11.658968 3.490966 8.896544 48 H 4.854558 7.550363 9.738168 3.492780 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549995 0.000000 13 C 2.526385 2.528606 0.000000 14 C 1.532119 3.910224 3.077446 0.000000 15 C 1.507382 2.897999 3.869876 2.494857 0.000000 16 C 3.169217 3.087485 1.393735 3.845125 4.491889 17 C 3.563933 3.640699 1.394832 3.624693 4.910510 18 C 3.672396 4.405058 5.888336 4.292747 2.217556 19 C 4.448999 4.387790 2.448861 4.867425 5.831144 20 C 4.741703 4.800253 2.438386 4.687068 6.166252 21 C 4.828951 2.528670 3.455542 6.032721 5.411143 22 C 3.915538 4.546469 6.180012 4.770710 2.436423 23 C 5.074824 5.074997 2.792775 5.196194 6.528080 24 C 4.939853 5.514893 7.018400 5.351141 3.585400 25 C 5.612414 3.474536 4.082155 6.530972 6.171108 26 C 6.159713 6.694671 8.324104 6.587937 4.722652 27 C 5.222585 5.699522 7.004524 5.437875 4.124339 28 C 7.352883 7.806954 9.420985 7.672612 5.972201 29 C 6.583855 6.969021 8.272494 6.705567 5.509108 30 C 7.536222 7.927395 9.399592 7.724849 6.301892 31 C 8.916900 9.250596 10.701086 9.038758 7.719116 32 H 1.093514 2.822692 2.633251 2.150213 2.110480 33 H 2.842503 1.091688 3.462187 4.181554 2.622857 34 H 2.745324 1.089040 2.864399 4.224439 3.066591 35 H 2.166708 4.187855 3.544042 1.090489 2.753637 36 H 2.171136 4.246010 2.706882 1.092581 3.447193 37 H 2.163879 4.705949 4.019529 1.092499 2.726428 38 H 3.223901 2.422968 2.715647 3.777948 3.753928 39 H 3.749048 3.882259 2.129825 3.624696 4.935244 40 H 5.163118 5.067402 3.424252 5.650278 6.474448 41 H 5.621950 5.708960 3.422467 5.387568 7.021667 42 H 4.986157 2.864581 3.751073 6.271565 5.564764 43 H 4.950582 5.417253 7.179469 5.814181 3.496140 44 H 6.467986 4.457632 4.880315 7.254516 7.021449 45 H 6.339214 6.913923 8.605739 6.862345 4.846753 46 H 4.577642 5.051772 6.142397 4.721015 3.722635 47 H 8.289024 8.733347 10.412800 8.629376 6.866487 48 H 7.050406 7.368167 8.507809 7.059130 6.142021 16 17 18 19 20 16 C 0.000000 17 C 2.369800 0.000000 18 C 6.628678 6.795019 0.000000 19 C 1.383815 2.782885 7.990392 0.000000 20 C 2.755872 1.390620 8.133731 2.424375 0.000000 21 C 3.505663 4.151540 6.832443 4.226724 4.784635 22 C 6.653251 7.278619 1.367478 8.008317 8.548309 23 C 2.365036 2.384275 8.633730 1.386018 1.385015 24 C 7.897800 7.767541 1.475713 9.251504 9.140430 25 C 4.678175 4.178574 7.308144 5.290471 4.840985 26 C 9.121709 9.132143 2.510227 10.487129 10.499430 27 C 8.069255 7.525574 2.483451 9.376083 8.903931 28 C 10.310128 10.120161 3.780600 11.668340 11.500419 29 C 9.387507 8.690675 3.763101 10.676178 10.057468 30 C 10.430793 9.924659 4.269823 11.755867 11.302152 31 C 11.778251 11.143860 5.705182 13.088346 12.510937 32 H 2.753031 3.846086 4.310331 3.981413 4.816023 33 H 4.137743 4.473010 3.612489 5.461320 5.725190 34 H 2.924275 4.162909 4.688627 4.204439 5.161058 35 H 4.570878 3.833035 4.107486 5.593097 4.990841 36 H 3.385703 3.000874 5.355852 4.171912 3.851672 37 H 4.564698 4.627268 4.322380 5.532305 5.581851 38 H 3.997902 2.877179 4.909736 5.046727 4.191145 39 H 3.350234 1.082997 6.584849 3.865841 2.145903 40 H 2.151657 3.865255 8.645631 1.082424 3.409629 41 H 3.838900 2.163356 8.900500 3.399465 1.083102 42 H 3.406058 4.636657 7.082491 4.054292 5.150384 43 H 7.570196 8.315708 2.212039 8.914935 9.572469 44 H 5.562772 4.717881 8.035494 6.058208 5.271502 45 H 9.260544 9.533815 2.740518 10.626442 10.873841 46 H 7.291202 6.553974 2.671805 8.555939 7.924044 47 H 11.250129 11.155553 4.655323 12.615965 12.533516 48 H 9.712328 8.761012 4.630352 10.947207 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881867 0.000000 23 C 4.794283 8.841896 0.000000 24 C 7.834468 2.538389 9.781431 0.000000 25 C 2.090535 7.713238 5.337937 8.010073 0.000000 26 C 8.959460 3.032872 11.088848 1.400354 9.212301 27 C 7.902106 3.763363 9.718288 1.400134 7.715762 28 C 9.988431 4.412976 12.186728 2.421564 10.029487 29 C 9.048504 4.946554 10.948254 2.421653 8.669181 30 C 10.029653 5.209009 12.124607 2.794304 9.784283 31 C 11.260870 6.620447 13.396134 4.229686 10.863769 32 H 4.832363 4.221887 4.843615 5.693693 5.970348 33 H 3.240189 3.838510 6.111535 4.607158 3.883884 34 H 2.645217 4.510132 5.149775 5.945775 4.135869 35 H 6.341633 4.878694 5.739870 4.914750 6.512194 36 H 6.020940 5.792184 4.341076 6.411303 6.495162 37 H 6.910626 4.658406 5.957389 5.393387 7.551832 38 H 3.706762 5.654298 5.090589 5.583009 3.187817 39 H 4.603423 7.258916 3.369688 7.386771 4.193915 40 H 4.714275 8.513547 2.161187 9.971217 6.018093 41 H 5.591618 9.418319 2.143920 9.810274 5.318501 42 H 1.080341 6.927839 4.875648 8.203954 3.149913 43 H 7.620415 1.079856 9.811880 2.943073 8.517357 44 H 3.134662 8.551594 5.900991 8.601624 1.080362 45 H 9.176120 2.746027 11.343102 2.161947 9.653743 46 H 7.212820 4.024192 8.803129 2.146125 6.907768 47 H 10.888703 5.076806 13.182739 3.404425 10.991913 48 H 9.315758 5.884821 11.089139 3.404742 8.698247 26 27 28 29 30 26 C 0.000000 27 C 2.413452 0.000000 28 C 1.385540 2.788313 0.000000 29 C 2.788250 1.385967 2.425656 0.000000 30 C 2.408215 2.408183 1.399764 1.399222 0.000000 31 C 3.720197 3.720916 2.454012 2.454578 1.435383 32 H 6.804705 6.146835 8.074006 7.525278 8.390095 33 H 5.748072 4.815048 6.820952 6.052683 6.952415 34 H 7.012068 6.349796 8.218354 7.659216 8.504294 35 H 6.209282 4.755902 7.159717 5.936274 7.043591 36 H 7.668953 6.417827 8.736861 7.656048 8.732672 37 H 6.493848 5.651805 7.607571 6.898441 7.785504 38 H 6.942249 5.169631 7.782226 6.244644 7.480476 39 H 8.779746 6.966966 9.660060 8.039453 9.332368 40 H 11.148896 10.203315 12.378824 11.530639 12.554976 41 H 11.191984 9.446568 12.120316 10.521570 11.816812 42 H 9.260706 8.437859 10.372106 9.642102 10.546208 43 H 2.930882 4.299475 4.259578 5.300447 5.284342 44 H 9.807398 8.156914 10.517206 8.991052 10.145160 45 H 1.084347 3.401876 2.131998 3.872431 3.385284 46 H 3.391872 1.083512 3.871765 2.146723 3.393944 47 H 2.147095 3.872282 1.083988 3.407467 2.157073 48 H 3.872317 2.147826 3.407439 1.084075 2.156332 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266321 3.314910 0.000000 34 H 9.868331 2.595304 1.778607 0.000000 35 H 8.292896 3.058506 4.276893 4.727820 0.000000 36 H 10.020079 2.493801 4.742138 4.532875 1.776045 37 H 9.104414 2.475515 4.896640 4.856752 1.774491 38 H 8.646829 4.034893 2.568228 3.478258 3.477015 39 H 10.482661 4.300103 4.508494 4.619312 3.513564 40 H 13.914136 4.513208 6.141344 4.679382 6.470329 41 H 12.962103 5.791070 6.572815 6.161426 5.545144 42 H 11.825811 4.755148 3.634082 2.541544 6.740105 43 H 6.624544 5.157595 4.669450 5.284485 5.936823 44 H 11.129295 6.907545 4.773873 5.187500 7.119663 45 H 4.583954 6.830191 6.005071 7.066135 6.642654 46 H 4.598460 5.585177 4.269279 5.814640 3.952201 47 H 2.675074 8.948870 7.736478 9.076984 8.160484 48 H 2.675715 8.056711 6.502843 8.162341 6.180794 36 37 38 39 40 36 H 0.000000 37 H 1.772591 0.000000 38 H 3.976663 4.813215 0.000000 39 H 3.139851 4.681629 2.399609 0.000000 40 H 4.982653 6.188904 6.023543 4.948186 0.000000 41 H 4.513270 6.280506 4.739153 2.494996 4.297516 42 H 6.247245 7.042567 4.523496 5.259487 4.309944 43 H 6.831118 5.625372 6.642687 8.316921 9.352736 44 H 7.182608 8.308204 3.712030 4.569641 6.816534 45 H 7.950412 6.657754 7.495531 9.291943 11.200508 46 H 5.623851 5.094660 4.210620 5.939516 9.435422 47 H 9.705799 8.494598 8.828806 10.721161 13.289260 48 H 7.925093 7.345046 6.299257 8.004450 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047825 0.000000 43 H 10.461517 7.598392 0.000000 44 H 5.550022 4.165664 9.358668 0.000000 45 H 11.635833 9.355317 2.296830 10.330476 0.000000 46 H 8.422879 7.817705 4.765058 7.319147 4.294304 47 H 13.173612 11.225842 4.717150 11.489711 2.455639 48 H 10.456947 10.003084 6.316392 8.896863 4.956466 46 47 48 46 H 0.000000 47 H 4.955740 0.000000 48 H 2.479264 4.302185 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4132452639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3711128190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000004 -0.000001 0.000005 Rot= 1.000000 0.000003 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 5 cycles NFock= 5 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 -0.000001546 0.000001255 -0.000003425 2 9 0.000000358 -0.000001165 -0.000004015 3 9 0.000002377 0.000001748 0.000001741 4 8 0.000005681 0.000000150 0.000000196 5 7 0.000005714 0.000000142 0.000003018 6 7 0.000003718 0.000003272 -0.000002036 7 7 0.000005400 0.000002393 0.000001803 8 7 0.000001962 0.000003384 0.000009921 9 7 0.000002233 0.000003550 -0.000001247 10 6 -0.000000891 0.000000374 -0.000000346 11 6 -0.000000662 -0.000001076 -0.000000641 12 6 -0.000000413 0.000000992 0.000003104 13 6 -0.000000435 0.000001086 -0.000005160 14 6 0.000000191 -0.000001354 -0.000005800 15 6 -0.000001907 -0.000005650 0.000002845 16 6 -0.000005892 -0.000003189 0.000006457 17 6 0.000000024 0.000001603 0.000001736 18 6 -0.000005473 -0.000000795 -0.000004588 19 6 0.000007570 0.000000352 0.000004939 20 6 -0.000002413 0.000001994 0.000001629 21 6 -0.000006137 -0.000002354 -0.000001232 22 6 0.000003215 -0.000005606 -0.000000031 23 6 -0.000003955 0.000002443 -0.000007058 24 6 0.000001498 -0.000000149 0.000000310 25 6 -0.000006670 -0.000006382 0.000007161 26 6 0.000002912 -0.000002065 0.000000266 27 6 -0.000000095 0.000002660 -0.000005514 28 6 0.000000180 -0.000002418 0.000003019 29 6 -0.000001135 0.000001289 -0.000000113 30 6 0.000001212 0.000003015 -0.000004433 31 6 -0.000005554 -0.000002311 0.000001980 32 1 0.000000709 0.000000026 -0.000002685 33 1 0.000000364 -0.000002425 0.000001647 34 1 0.000000178 -0.000002226 0.000000737 35 1 -0.000000154 0.000002041 -0.000002158 36 1 0.000000307 0.000002093 -0.000002189 37 1 -0.000001090 0.000001300 -0.000002929 38 1 -0.000002397 0.000002169 0.000001119 39 1 -0.000000294 0.000002601 0.000001099 40 1 -0.000001273 -0.000001292 -0.000000744 41 1 -0.000000905 0.000003546 0.000000231 42 1 0.000000905 -0.000001287 0.000003135 43 1 0.000001033 -0.000004293 -0.000002271 44 1 0.000001189 0.000000614 0.000005554 45 1 0.000000013 -0.000002389 -0.000003169 46 1 0.000000700 0.000001236 0.000000460 47 1 0.000000273 -0.000001514 -0.000001901 48 1 -0.000000624 0.000002611 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009921 RMS 0.000003008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004756 RMS 0.000001343 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= -2.16D-09 DEPred=-2.87D-09 R= 7.54D-01 Trust test= 7.54D-01 RLast= 8.73D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00326 0.00344 0.00547 0.00709 Eigenvalues --- 0.00768 0.00959 0.01298 0.01417 0.01504 Eigenvalues --- 0.01747 0.01819 0.01841 0.02085 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02169 0.02189 Eigenvalues --- 0.02193 0.02206 0.02214 0.02216 0.02220 Eigenvalues --- 0.02247 0.02254 0.02277 0.02287 0.02302 Eigenvalues --- 0.02451 0.02476 0.02509 0.02777 0.03818 Eigenvalues --- 0.04524 0.04913 0.05141 0.05418 0.05565 Eigenvalues --- 0.05619 0.05693 0.06010 0.06492 0.06644 Eigenvalues --- 0.07400 0.07987 0.08350 0.09311 0.12771 Eigenvalues --- 0.14768 0.15434 0.15904 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16034 0.16106 0.16202 0.16350 0.17047 Eigenvalues --- 0.17661 0.19253 0.20314 0.21942 0.22347 Eigenvalues --- 0.22733 0.23023 0.23480 0.23953 0.24144 Eigenvalues --- 0.24388 0.24727 0.24787 0.24999 0.25121 Eigenvalues --- 0.25162 0.25293 0.25884 0.26134 0.27155 Eigenvalues --- 0.27637 0.28824 0.29050 0.29995 0.31225 Eigenvalues --- 0.31647 0.32677 0.33695 0.33991 0.34513 Eigenvalues --- 0.34570 0.34641 0.34667 0.34905 0.35165 Eigenvalues --- 0.35468 0.35494 0.35511 0.35600 0.35638 Eigenvalues --- 0.35683 0.35825 0.35941 0.36054 0.36080 Eigenvalues --- 0.36795 0.39870 0.40796 0.41973 0.42652 Eigenvalues --- 0.43058 0.43279 0.44775 0.45691 0.46601 Eigenvalues --- 0.46670 0.46881 0.47648 0.47695 0.47853 Eigenvalues --- 0.48555 0.49082 0.49635 0.50960 0.52395 Eigenvalues --- 0.52930 0.53487 0.55368 0.57001 0.61703 Eigenvalues --- 0.63576 0.67272 1.29416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.48738683D-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: 0.91131 0.08869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29872 -0.00000 0.00000 -0.00002 -0.00001 3.29871 R2 3.24270 0.00000 -0.00000 0.00001 0.00000 3.24270 R3 2.55631 -0.00000 0.00000 -0.00001 -0.00001 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65729 0.00000 -0.00000 0.00001 0.00001 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00001 0.00000 2.55742 R8 2.73885 -0.00000 -0.00000 -0.00000 -0.00000 2.73885 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45089 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60615 -0.00000 0.00000 -0.00001 -0.00001 2.60615 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00001 -0.00000 2.56101 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19183 R16 2.94516 -0.00000 0.00000 -0.00001 -0.00001 2.94515 R17 2.92709 0.00000 -0.00000 0.00001 0.00001 2.92710 R18 2.90266 0.00000 -0.00000 0.00001 0.00001 2.90267 R19 2.89529 0.00000 -0.00000 0.00001 0.00001 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63378 0.00000 -0.00000 0.00001 0.00001 2.63379 R25 2.63585 -0.00000 0.00000 -0.00001 -0.00001 2.63585 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61503 -0.00000 -0.00000 -0.00001 -0.00001 2.61502 R30 2.62789 0.00000 -0.00000 0.00001 0.00001 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78869 0.00000 -0.00000 0.00001 0.00001 2.78870 R34 2.61919 0.00000 0.00000 0.00001 0.00001 2.61920 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61730 -0.00000 0.00000 -0.00001 -0.00001 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64517 0.00000 -0.00000 0.00001 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64414 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71248 -0.00000 -0.00000 -0.00000 -0.00000 2.71248 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87552 -0.00000 -0.00000 -0.00001 -0.00001 1.87551 A3 2.09728 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26809 -0.00000 0.00000 -0.00001 -0.00001 2.26808 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79186 -0.00000 -0.00000 -0.00001 -0.00001 1.79186 A8 1.79094 -0.00000 -0.00000 0.00000 -0.00000 1.79094 A9 1.87543 -0.00000 0.00000 -0.00001 -0.00001 1.87542 A10 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92950 0.00000 0.00000 0.00001 0.00001 1.92951 A12 1.92493 -0.00000 -0.00000 -0.00000 -0.00001 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A15 1.94462 0.00000 0.00000 -0.00000 0.00000 1.94462 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85625 -0.00000 -0.00000 0.00000 0.00000 1.85625 A18 1.92561 0.00000 -0.00000 0.00000 0.00000 1.92562 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87458 0.00000 0.00000 -0.00000 -0.00000 1.87458 A21 1.93238 0.00000 -0.00000 0.00001 0.00001 1.93239 A22 1.89704 0.00000 0.00000 0.00001 0.00001 1.89705 A23 1.87820 -0.00000 0.00000 -0.00001 -0.00001 1.87819 A24 1.89948 -0.00000 -0.00000 -0.00000 -0.00000 1.89948 A25 1.94844 -0.00000 0.00000 -0.00000 -0.00000 1.94844 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14536 -0.00000 0.00000 -0.00001 -0.00001 2.14535 A28 2.10649 0.00000 -0.00000 0.00001 0.00001 2.10650 A29 2.03131 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92867 -0.00000 0.00000 -0.00001 -0.00000 1.92866 A32 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91873 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89813 0.00000 -0.00000 0.00001 0.00001 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 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0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 D119 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D120 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00517 D121 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00001 0.00001 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 -0.00000 0.00001 0.00001 -0.00143 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.339338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760033 -1.707133 2.595514 2 9 0 -3.549907 -0.986365 1.770185 3 9 0 -6.992754 -0.953909 -1.394681 4 8 0 -0.814913 0.232456 -1.269210 5 7 0 -2.113603 2.018066 0.699660 6 7 0 1.554226 -1.055098 0.250579 7 7 0 -1.845233 2.724878 -0.422790 8 7 0 -3.653118 3.571544 0.626079 9 7 0 8.627924 0.999050 -1.668106 10 6 0 -1.513044 -0.224089 -0.137164 11 6 0 -0.879508 -1.583734 0.285855 12 6 0 -1.361819 0.816053 1.000595 13 6 0 -2.998528 -0.432766 -0.467576 14 6 0 -0.817901 -2.562570 -0.891211 15 6 0 0.487902 -1.412418 0.896627 16 6 0 -3.943220 -0.798783 0.489554 17 6 0 -3.470757 -0.253366 -1.767716 18 6 0 2.656774 -0.986626 1.076201 19 6 0 -5.286729 -0.979931 0.211877 20 6 0 -4.810276 -0.424916 -2.099519 21 6 0 -3.197464 2.528973 1.301356 22 6 0 2.414558 -1.304188 2.384057 23 6 0 -5.696322 -0.785249 -1.097851 24 6 0 3.951387 -0.574435 0.500169 25 6 0 -2.795378 3.644005 -0.420663 26 6 0 5.149778 -0.724749 1.208872 27 6 0 3.986527 -0.017703 -0.784041 28 6 0 6.354409 -0.319754 0.657002 29 6 0 5.185952 0.388776 -1.347120 30 6 0 6.375598 0.240363 -0.625638 31 6 0 7.621238 0.659736 -1.202545 32 1 0 -1.532483 -2.000891 1.057459 33 1 0 -0.306893 1.078830 1.099893 34 1 0 -1.726976 0.428155 1.950438 35 1 0 -0.157164 -2.177645 -1.668658 36 1 0 -1.813208 -2.713685 -1.315782 37 1 0 -0.436451 -3.528715 -0.552666 38 1 0 -1.008325 1.180243 -1.368648 39 1 0 -2.756894 0.021801 -2.534244 40 1 0 -5.984097 -1.260682 0.990658 41 1 0 -5.164551 -0.283241 -3.113190 42 1 0 -3.605940 2.119183 2.213691 43 1 0 3.099159 -1.311034 3.219139 44 1 0 -2.864188 4.390561 -1.198544 45 1 0 5.150983 -1.172764 2.196337 46 1 0 3.059627 0.093830 -1.333962 47 1 0 7.278016 -0.440823 1.211369 48 1 0 5.205153 0.821576 -2.340869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447050 0.000000 3 F 8.751840 4.676604 0.000000 4 O 4.602016 4.266573 6.291973 0.000000 5 N 5.072391 3.497943 6.084818 2.958285 0.000000 6 N 2.560198 5.325984 8.704481 3.095218 4.806140 7 N 5.961568 4.635556 6.401173 2.826686 1.353329 8 N 7.156745 4.700443 5.976317 4.774624 2.188336 9 N 9.349095 12.808719 15.744661 9.482296 11.046497 10 C 3.851471 2.892725 5.669321 1.406183 2.467429 11 C 2.835110 3.113057 6.371236 2.391850 3.829777 12 C 3.662307 2.937467 6.370049 2.406597 1.449336 13 C 5.013314 2.370247 4.133395 2.419362 2.855191 14 C 3.921594 4.126900 6.400787 2.820472 5.019157 15 C 1.745603 4.153135 7.837125 3.015591 4.309854 16 C 5.232663 1.352737 3.588044 3.734035 3.365455 17 C 6.249064 3.613904 3.610315 2.745550 3.617902 18 C 2.534772 6.245359 9.960909 4.363453 5.650350 19 C 6.540174 2.333434 2.343550 4.864221 4.392567 20 C 7.397010 4.108329 2.353686 4.133337 4.590818 21 C 5.939799 3.563933 5.814061 4.190269 1.340827 22 C 1.715964 6.004390 10.143918 5.112447 5.863344 23 C 7.495021 3.587921 1.340630 4.989313 4.891370 24 C 3.982238 7.619190 11.113446 5.147756 6.598861 25 C 7.097390 5.177785 6.301387 4.034965 2.088927 26 C 4.707199 8.721700 12.420631 6.529523 7.780684 27 C 4.968483 8.016247 11.036030 4.832369 6.599796 28 C 6.081093 9.988945 13.518813 7.444085 8.784898 29 C 6.286967 9.376771 12.252589 6.003406 7.754185 30 C 6.760409 10.283992 13.443605 7.219258 8.774005 31 C 8.191670 11.676527 14.704065 8.447228 10.011523 32 H 2.776245 2.367962 6.076489 3.303958 4.076486 33 H 3.337185 3.902751 7.419950 2.566532 2.075224 34 H 3.340776 2.314398 6.389706 3.352059 2.059550 35 H 4.387003 4.975489 6.949667 2.529976 5.200055 36 H 4.788837 3.939918 5.470898 3.111030 5.151865 37 H 3.828940 4.642499 7.093921 3.847477 5.928570 38 H 5.213311 4.583242 6.353634 0.972418 2.490278 39 H 6.455417 4.491479 4.493676 2.327225 3.854483 40 H 6.946810 2.570640 2.607938 5.835832 5.080905 41 H 8.349698 5.191225 2.597190 4.752426 5.398345 42 H 5.817921 3.137557 5.825354 4.845635 2.128282 43 H 2.453021 6.812852 11.102323 6.152040 6.678590 44 H 8.044360 6.180203 6.756248 4.636201 3.129743 45 H 4.441321 8.713314 12.665450 7.041063 8.074382 46 H 4.896160 7.381632 10.107017 3.877559 5.882228 47 H 6.782588 10.856050 14.515840 8.491294 9.721651 48 H 7.107836 9.839740 12.362707 6.143020 8.015023 6 7 8 9 10 6 N 0.000000 7 N 5.128154 0.000000 8 N 6.975905 2.255087 0.000000 9 N 7.611706 10.687203 12.755587 0.000000 10 C 3.201417 2.981331 4.423718 10.328557 0.000000 11 C 2.490735 4.472017 5.863920 10.043903 1.558508 12 C 3.545004 2.429676 3.603199 10.341683 1.548955 13 C 4.650872 3.361965 4.202270 11.775642 1.536027 14 C 3.033669 5.406656 6.925891 10.124836 2.553488 15 C 1.296959 4.929665 6.485454 8.868652 2.546495 16 C 5.508605 4.201203 4.382072 12.881047 2.574646 17 C 5.474190 3.649807 4.515910 12.163739 2.547979 18 C 1.379113 6.024143 7.797067 6.865038 4.409207 19 C 6.841478 5.096303 4.853470 14.179854 3.864430 20 C 6.813734 4.639407 4.973891 13.520318 3.842252 21 C 6.043861 2.199906 1.323092 12.288131 3.533548 22 C 2.313859 6.500583 7.979971 7.767293 4.790536 23 C 7.379806 5.254292 5.111581 14.446208 4.328699 24 C 2.457583 6.733359 8.662188 5.389551 5.512618 25 C 6.438260 1.321959 1.355226 11.791680 4.084960 26 C 3.735699 7.968213 9.812684 4.831768 6.815840 27 C 2.839492 6.454585 8.557763 4.833003 5.541329 28 C 4.873157 8.813050 10.737492 3.509166 7.908013 29 C 4.222185 7.466546 9.599618 3.510361 6.834921 30 C 5.068688 8.590461 10.641367 2.595249 7.917386 31 C 6.469997 9.720438 11.787010 1.159869 9.238577 32 H 3.327665 4.962040 5.977894 10.939023 2.141151 33 H 2.956137 2.719288 4.199446 9.354097 2.163958 34 H 3.981940 3.304714 3.917250 10.983794 2.197561 35 H 2.805787 5.332587 7.109197 9.341797 2.828473 36 H 4.067433 5.511481 6.830827 11.087189 2.770799 37 H 3.275177 6.411627 7.883531 10.193515 3.500321 38 H 3.766339 1.995234 4.085607 9.642603 1.934798 39 H 5.244112 3.549083 4.836480 11.459463 2.711755 40 H 7.577354 5.917154 5.377433 15.022868 4.726184 41 H 7.553322 5.225409 5.579062 13.927128 4.711022 42 H 6.368452 3.227691 2.152229 12.883729 3.923985 43 H 3.356288 7.348417 8.726784 7.732328 5.806775 44 H 7.160834 2.101087 2.149989 11.991308 4.924136 45 H 4.091024 8.426059 10.123554 5.633810 7.124217 46 H 2.469218 5.640061 7.810070 5.651283 4.737375 47 H 5.836285 9.794172 11.658960 3.490968 8.896531 48 H 4.854562 7.550465 9.738278 3.492774 7.147300 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526387 2.528614 0.000000 14 C 1.532122 3.910226 3.077444 0.000000 15 C 1.507383 2.897993 3.869879 2.494862 0.000000 16 C 3.169223 3.087473 1.393740 3.845136 4.491893 17 C 3.563931 3.640717 1.394829 3.624683 4.910510 18 C 3.672394 4.405050 5.888332 4.292747 2.217555 19 C 4.449005 4.387773 2.448859 4.867440 5.831149 20 C 4.741709 4.800267 2.438386 4.687070 6.166258 21 C 4.828926 2.528664 3.455517 6.032700 5.411126 22 C 3.915542 4.546473 6.180023 4.770712 2.436424 23 C 5.074832 5.074993 2.792774 5.196206 6.528087 24 C 4.939855 5.514893 7.018399 5.351143 3.585404 25 C 5.612395 3.474532 4.082099 6.530957 6.171109 26 C 6.159717 6.694651 8.324099 6.587954 4.722655 27 C 5.222588 5.699551 7.004528 5.437864 4.124348 28 C 7.352887 7.806938 9.420980 7.672628 5.972205 29 C 6.583859 6.969048 8.272499 6.705561 5.509117 30 C 7.536226 7.927400 9.399591 7.724855 6.301899 31 C 8.916904 9.250599 10.701083 9.038765 7.719121 32 H 1.093513 2.822682 2.633256 2.150215 2.110480 33 H 2.842498 1.091688 3.462194 4.181557 2.622848 34 H 2.745312 1.089040 2.864407 4.224431 3.066579 35 H 2.166709 4.187879 3.544086 1.090488 2.753610 36 H 2.171135 4.245987 2.706848 1.092580 3.447196 37 H 2.163878 4.705947 4.019500 1.092499 2.726462 38 H 3.223902 2.422994 2.715628 3.777943 3.753939 39 H 3.749037 3.882287 2.129820 3.624668 4.935237 40 H 5.163132 5.067383 3.424254 5.650302 6.474460 41 H 5.621955 5.708979 3.422468 5.387568 7.021674 42 H 4.986139 2.864582 3.751079 6.271554 5.564747 43 H 4.950587 5.417265 7.179485 5.814179 3.496141 44 H 6.467967 4.457626 4.880251 7.254500 7.021454 45 H 6.339216 6.913883 8.605728 6.862368 4.846751 46 H 4.577642 5.051826 6.142407 4.720987 3.722644 47 H 8.289030 8.733322 10.412794 8.629399 6.866492 48 H 7.050410 7.368211 8.507818 7.059117 6.142032 16 17 18 19 20 16 C 0.000000 17 C 2.369804 0.000000 18 C 6.628678 6.795011 0.000000 19 C 1.383812 2.782883 7.990391 0.000000 20 C 2.755878 1.390623 8.133729 2.424376 0.000000 21 C 3.505586 4.151542 6.832440 4.226630 4.784618 22 C 6.653264 7.278625 1.367480 8.008329 8.548321 23 C 2.365038 2.384273 8.633729 1.386022 1.385011 24 C 7.897802 7.767536 1.475716 9.251504 9.140431 25 C 4.678077 4.178539 7.308167 5.290342 4.840918 26 C 9.121706 9.132136 2.510229 10.487125 10.499430 27 C 8.069264 7.525573 2.483456 9.376087 8.903934 28 C 10.310125 10.120156 3.780601 11.668336 11.500419 29 C 9.387516 8.690677 3.763104 10.676182 10.057473 30 C 10.430795 9.924657 4.269825 11.755867 11.302154 31 C 11.778251 11.143857 5.705181 13.088343 12.510938 32 H 2.753041 3.846085 4.310332 3.981423 4.816029 33 H 4.137732 4.473027 3.612477 5.461304 5.725203 34 H 2.924260 4.162922 4.688620 4.204419 5.161068 35 H 4.570925 3.833088 4.107435 5.593153 4.990906 36 H 3.385711 3.000814 5.355843 4.171929 3.851639 37 H 4.564667 4.627232 4.322438 5.532271 5.581816 38 H 3.997883 2.877162 4.909741 5.046697 4.191126 39 H 3.350236 1.082997 6.584834 3.865839 2.145907 40 H 2.151658 3.865254 8.645639 1.082425 3.409627 41 H 3.838906 2.163360 8.900498 3.399467 1.083103 42 H 3.406014 4.636687 7.082480 4.054235 5.150402 43 H 7.570214 8.315719 2.212042 8.914952 9.572486 44 H 5.562669 4.717832 8.035523 6.058067 5.271417 45 H 9.260534 9.533804 2.740516 10.626434 10.873837 46 H 7.291217 6.553976 2.671808 8.555947 7.924048 47 H 11.250124 11.155547 4.655325 12.615960 12.533516 48 H 9.712342 8.761017 4.630355 10.947215 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881871 0.000000 23 C 4.794221 8.841909 0.000000 24 C 7.834482 2.538389 9.781432 0.000000 25 C 2.090531 7.713268 5.337822 8.010119 0.000000 26 C 8.959448 3.032860 11.088847 1.400355 9.212323 27 C 7.902162 3.763372 9.718290 1.400136 7.715853 28 C 9.988428 4.412964 12.186727 2.421563 10.029523 29 C 9.048564 4.946558 10.948258 2.421653 8.669283 30 C 10.029683 5.209006 12.124608 2.794304 9.784354 31 C 11.260901 6.620441 13.396132 4.229683 10.863844 32 H 4.832320 4.221894 4.843625 5.693697 5.970310 33 H 3.240201 3.838508 6.111532 4.607158 3.883912 34 H 2.645199 4.510137 5.149770 5.945778 4.135855 35 H 6.341660 4.878645 5.739935 4.914701 6.512240 36 H 6.020883 5.792193 4.341076 6.411289 6.495084 37 H 6.910584 4.658446 5.957355 5.393455 7.551813 38 H 3.706794 5.654318 5.090560 5.583020 3.187845 39 H 4.603460 7.258915 3.369687 7.386758 4.193932 40 H 4.714164 8.513568 2.161186 9.971226 6.017949 41 H 5.591618 9.418330 2.143917 9.810275 5.318452 42 H 1.080341 6.927835 4.875626 8.203959 3.149907 43 H 7.620433 1.079855 9.811898 2.943072 8.517402 44 H 3.134659 8.551629 5.900859 8.601679 1.080361 45 H 9.176078 2.746003 11.343098 2.161946 9.653735 46 H 7.212905 4.024206 8.803134 2.146125 6.907889 47 H 10.888685 5.076793 13.182738 3.404426 10.991934 48 H 9.315845 5.884829 11.089145 3.404742 8.698378 26 27 28 29 30 26 C 0.000000 27 C 2.413455 0.000000 28 C 1.385538 2.788315 0.000000 29 C 2.788250 1.385967 2.425657 0.000000 30 C 2.408215 2.408184 1.399767 1.399221 0.000000 31 C 3.720194 3.720914 2.454012 2.454576 1.435380 32 H 6.804710 6.146839 8.074011 7.525283 8.390100 33 H 5.748046 4.815085 6.820933 6.052717 6.952421 34 H 7.012051 6.349825 8.218340 7.659243 8.504301 35 H 6.209245 4.755846 7.159681 5.936227 7.043553 36 H 7.668958 6.417787 8.736861 7.656010 8.732653 37 H 6.493936 5.651856 7.607661 6.898500 7.785582 38 H 6.942250 5.169660 7.782229 6.244673 7.480491 39 H 8.779733 6.966957 9.660049 8.039448 9.332360 40 H 11.148902 10.203327 12.378828 11.530650 12.554983 41 H 11.191985 9.446569 12.120318 10.521574 11.816814 42 H 9.260681 8.437904 10.372089 9.642149 10.546225 43 H 2.930861 4.299486 4.259558 5.300451 5.284335 44 H 9.807431 8.157015 10.517254 8.991168 10.145245 45 H 1.084346 3.401878 2.131997 3.872431 3.385285 46 H 3.391874 1.083511 3.871767 2.146724 3.393944 47 H 2.147095 3.872285 1.083988 3.407467 2.157074 48 H 3.872318 2.147825 3.407441 1.084076 2.156331 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266325 3.314899 0.000000 34 H 9.868336 2.595285 1.778607 0.000000 35 H 8.292861 3.058505 4.276906 4.727828 0.000000 36 H 10.020058 2.493823 4.742114 4.532857 1.776046 37 H 9.104495 2.475487 4.896653 4.856728 1.774494 38 H 8.646842 4.034892 2.568265 3.478280 3.477052 39 H 10.482653 4.300092 4.508522 4.619332 3.513601 40 H 13.914140 4.513229 6.141327 4.679362 6.470388 41 H 12.962105 5.791075 6.572834 6.161440 5.545211 42 H 11.825828 4.755114 3.634088 2.541532 6.740135 43 H 6.624533 5.157603 4.669458 5.284501 5.936768 44 H 11.129386 6.907507 4.773902 5.187486 7.119713 45 H 4.583953 6.830194 6.005020 7.066096 6.642620 46 H 4.598458 5.585179 4.269348 5.814690 3.952134 47 H 2.675072 8.948877 7.736447 9.076961 8.160454 48 H 2.675714 8.056717 6.502897 8.162383 6.180747 36 37 38 39 40 36 H 0.000000 37 H 1.772591 0.000000 38 H 3.976595 4.813227 0.000000 39 H 3.139757 4.681588 2.399604 0.000000 40 H 4.982690 6.188877 6.023516 4.948185 0.000000 41 H 4.513229 6.280471 4.739138 2.495003 4.297513 42 H 6.247214 7.042525 4.523535 5.259542 4.309864 43 H 6.831127 5.625404 6.642716 8.316923 9.352764 44 H 7.182522 8.308189 3.712049 4.569647 6.816377 45 H 7.950432 6.657848 7.495520 9.291926 11.200508 46 H 5.623788 5.094685 4.210668 5.939510 9.435438 47 H 9.705810 8.494698 8.828804 10.721150 13.289263 48 H 7.925040 7.345093 6.299298 8.004450 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047857 0.000000 43 H 10.461532 7.598399 0.000000 44 H 5.549952 4.165658 9.358719 0.000000 45 H 11.635831 9.355261 2.296786 10.330477 0.000000 46 H 8.422882 7.817780 4.765075 7.319277 4.294303 47 H 13.173614 11.225809 4.717124 11.489745 2.455641 48 H 10.456952 10.003157 6.316401 8.897012 4.956467 46 47 48 46 H 0.000000 47 H 4.955741 0.000000 48 H 2.479265 4.302186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833406 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4156381781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3735055543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000011 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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3367 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000845 -0.000002923 -0.000001451 2 9 0.000000277 -0.000001866 -0.000001669 3 9 0.000002120 0.000001679 0.000001133 4 8 0.000000061 0.000001689 0.000000635 5 7 0.000003403 -0.000003165 0.000000549 6 7 0.000002084 -0.000000266 -0.000003444 7 7 0.000001899 0.000000422 0.000003547 8 7 -0.000003993 -0.000000862 0.000005051 9 7 0.000001944 0.000002544 -0.000001088 10 6 0.000000025 0.000001502 -0.000000802 11 6 -0.000000382 -0.000001779 -0.000000864 12 6 -0.000001131 -0.000000242 0.000002635 13 6 0.000001081 0.000001288 -0.000000866 14 6 0.000000263 0.000000009 -0.000003432 15 6 -0.000001215 -0.000001096 0.000000049 16 6 -0.000003403 -0.000001266 0.000001649 17 6 -0.000000327 0.000001471 0.000000703 18 6 -0.000002104 -0.000001505 -0.000002499 19 6 0.000004662 -0.000000205 0.000003185 20 6 -0.000000294 0.000002676 0.000000694 21 6 -0.000000383 0.000002053 0.000003656 22 6 0.000000525 -0.000002975 -0.000001198 23 6 -0.000003999 0.000001684 -0.000003336 24 6 0.000000341 0.000000160 -0.000000280 25 6 -0.000000103 -0.000000667 0.000007101 26 6 0.000001129 -0.000002332 -0.000000070 27 6 0.000000284 0.000001350 -0.000002621 28 6 0.000001391 -0.000001508 0.000000777 29 6 -0.000001415 0.000001909 -0.000001577 30 6 0.000000351 0.000001257 -0.000001848 31 6 -0.000003919 -0.000000195 0.000001033 32 1 0.000000177 -0.000000354 -0.000002456 33 1 -0.000000056 -0.000001700 0.000001109 34 1 0.000000877 -0.000002250 0.000000910 35 1 -0.000000119 0.000001975 -0.000002629 36 1 0.000000273 0.000001659 -0.000002413 37 1 -0.000000558 0.000000963 -0.000003377 38 1 -0.000001499 0.000000841 0.000001639 39 1 -0.000000114 0.000003185 0.000000533 40 1 -0.000000722 -0.000001130 -0.000000625 41 1 -0.000000590 0.000003548 0.000000327 42 1 0.000001357 -0.000002554 0.000002818 43 1 0.000000541 -0.000003983 -0.000001920 44 1 0.000000321 0.000000928 0.000005527 45 1 0.000000333 -0.000002367 -0.000003019 46 1 0.000000188 0.000001486 -0.000000015 47 1 0.000000077 -0.000001589 -0.000001808 48 1 -0.000000504 0.000002502 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007101 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002866 RMS 0.000000711 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.44D-09 DEPred=-1.34D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.49D-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 --- 0.00157 0.00319 0.00352 0.00545 0.00688 Eigenvalues --- 0.00749 0.00948 0.01257 0.01336 0.01510 Eigenvalues --- 0.01693 0.01820 0.01844 0.02087 0.02100 Eigenvalues --- 0.02149 0.02152 0.02159 0.02187 0.02191 Eigenvalues --- 0.02201 0.02207 0.02214 0.02217 0.02219 Eigenvalues --- 0.02247 0.02256 0.02278 0.02287 0.02302 Eigenvalues --- 0.02463 0.02471 0.02514 0.02794 0.03838 Eigenvalues --- 0.04845 0.04913 0.05214 0.05534 0.05618 Eigenvalues --- 0.05689 0.05967 0.06161 0.06485 0.06697 Eigenvalues --- 0.07652 0.07969 0.08419 0.09292 0.12734 Eigenvalues --- 0.14705 0.15523 0.15915 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16014 Eigenvalues --- 0.16079 0.16099 0.16270 0.16311 0.17203 Eigenvalues --- 0.17814 0.19235 0.20900 0.22016 0.22202 Eigenvalues --- 0.22788 0.22888 0.23387 0.23936 0.24119 Eigenvalues --- 0.24418 0.24713 0.24796 0.24986 0.25109 Eigenvalues --- 0.25187 0.25288 0.25878 0.26213 0.27107 Eigenvalues --- 0.27741 0.28832 0.29271 0.30221 0.31486 Eigenvalues --- 0.31856 0.32870 0.33637 0.33938 0.34513 Eigenvalues --- 0.34573 0.34627 0.34679 0.34896 0.35092 Eigenvalues --- 0.35473 0.35491 0.35535 0.35586 0.35660 Eigenvalues --- 0.35693 0.35749 0.35996 0.36057 0.36201 Eigenvalues --- 0.36449 0.40276 0.40526 0.41972 0.42652 Eigenvalues --- 0.43028 0.43678 0.44530 0.45632 0.46425 Eigenvalues --- 0.46668 0.46805 0.47645 0.47707 0.47798 Eigenvalues --- 0.48492 0.49028 0.49676 0.49759 0.52395 Eigenvalues --- 0.52891 0.53705 0.55317 0.56642 0.61483 Eigenvalues --- 0.63080 0.65512 1.29354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.77849272D-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= 1.57392435D-03 Quartic linear search produced a step of 0.09156. Iteration 1 RMS(Cart)= 0.00008482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 -0.00000 -0.00001 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73885 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60615 -0.00000 -0.00000 -0.00000 -0.00001 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 -0.00000 -0.00000 2.56100 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94515 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92710 0.00000 0.00000 0.00000 0.00000 2.92710 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89530 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00001 0.00001 2.63379 R25 2.63585 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00001 -0.00001 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61920 0.00000 0.00000 0.00001 0.00001 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64587 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64414 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71248 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87551 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-0.00000 -0.00000 -3.14004 D119 3.13350 -0.00000 -0.00000 -0.00001 -0.00001 3.13349 D120 -0.00517 -0.00000 -0.00000 -0.00001 -0.00001 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.100599D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707114 2.595522 2 9 0 -3.549893 -0.986287 1.770207 3 9 0 -6.992753 -0.953879 -1.394641 4 8 0 -0.814910 0.232456 -1.269228 5 7 0 -2.113614 2.018073 0.699633 6 7 0 1.554236 -1.055086 0.250583 7 7 0 -1.845298 2.724862 -0.422845 8 7 0 -3.653227 3.571457 0.626019 9 7 0 8.627948 0.999054 -1.668064 10 6 0 -1.513034 -0.224077 -0.137171 11 6 0 -0.879497 -1.583719 0.285864 12 6 0 -1.361800 0.816083 1.000572 13 6 0 -2.998520 -0.432753 -0.467573 14 6 0 -0.817886 -2.562573 -0.891189 15 6 0 0.487911 -1.412397 0.896639 16 6 0 -3.943213 -0.798735 0.489576 17 6 0 -3.470753 -0.253381 -1.767714 18 6 0 2.656785 -0.986624 1.076200 19 6 0 -5.286721 -0.979874 0.211908 20 6 0 -4.810275 -0.424926 -2.099508 21 6 0 -3.197495 2.528943 1.301329 22 6 0 2.414578 -1.304195 2.384056 23 6 0 -5.696319 -0.785221 -1.097827 24 6 0 3.951403 -0.574437 0.500171 25 6 0 -2.795500 3.643931 -0.420731 26 6 0 5.149805 -0.724888 1.208826 27 6 0 3.986531 -0.017577 -0.783986 28 6 0 6.354439 -0.319894 0.656966 29 6 0 5.185959 0.388903 -1.347055 30 6 0 6.375617 0.240358 -0.625619 31 6 0 7.621261 0.659731 -1.202513 32 1 0 -1.532474 -2.000865 1.057471 33 1 0 -0.306875 1.078876 1.099842 34 1 0 -1.726930 0.428192 1.950429 35 1 0 -0.157109 -2.177681 -1.668618 36 1 0 -1.813183 -2.713658 -1.315790 37 1 0 -0.436482 -3.528726 -0.552615 38 1 0 -1.008370 1.180230 -1.368698 39 1 0 -2.756887 0.021758 -2.534249 40 1 0 -5.984094 -1.260598 0.990694 41 1 0 -5.164553 -0.283276 -3.113182 42 1 0 -3.605932 2.119167 2.213687 43 1 0 3.099188 -1.311048 3.219132 44 1 0 -2.864360 4.390453 -1.198641 45 1 0 5.151011 -1.173014 2.196241 46 1 0 3.059621 0.094056 -1.333868 47 1 0 7.278058 -0.441068 1.211290 48 1 0 5.205155 0.821803 -2.340761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447058 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602034 4.266572 6.291968 0.000000 5 N 5.072410 3.497885 6.084774 2.958290 0.000000 6 N 2.560198 5.325986 8.704483 3.095229 4.806150 7 N 5.961608 4.635487 6.401079 2.826685 1.353330 8 N 7.156762 4.700306 5.976133 4.774614 2.188339 9 N 9.349084 12.808712 15.744682 9.482316 11.046518 10 C 3.851481 2.892724 5.669318 1.406184 2.467423 11 C 2.835111 3.113072 6.371239 2.391855 3.829772 12 C 3.662325 2.937452 6.370042 2.406596 1.449334 13 C 5.013320 2.370247 4.133391 2.419361 2.855166 14 C 3.921586 4.126933 6.400808 2.820480 5.019158 15 C 1.745600 4.153138 7.837126 3.015604 4.309858 16 C 5.232668 1.352735 3.588041 3.734036 3.365406 17 C 6.249067 3.613904 3.610314 2.745546 3.617890 18 C 2.534770 6.245358 9.960909 4.363469 5.650373 19 C 6.540176 2.333433 2.343549 4.864216 4.392512 20 C 7.397013 4.108331 2.353686 4.133335 4.590797 21 C 5.939803 3.563829 5.813974 4.190266 1.340829 22 C 1.715965 6.004398 10.143922 5.112473 5.863384 23 C 7.495024 3.587923 1.340628 4.989308 4.891329 24 C 3.982236 7.619190 11.113453 5.147775 6.598888 25 C 7.097421 5.177667 6.301214 4.034953 2.088923 26 C 4.707193 8.721710 12.420636 6.529555 7.780770 27 C 4.968481 8.016233 11.036043 4.832372 6.599756 28 C 6.081085 9.988953 13.518823 7.444117 8.784978 29 C 6.286963 9.376758 12.252606 6.003413 7.754154 30 C 6.760400 10.283987 13.443620 7.219278 8.774031 31 C 8.191659 11.676520 14.704083 8.447248 10.011546 32 H 2.776247 2.367982 6.076485 3.303960 4.076473 33 H 3.337233 3.902749 7.419939 2.566520 2.075227 34 H 3.340769 2.314395 6.389719 3.352057 2.059548 35 H 4.386970 4.975533 6.949733 2.530014 5.200084 36 H 4.788842 3.939969 5.470922 3.110997 5.151842 37 H 3.828931 4.642502 7.093908 3.847496 5.928564 38 H 5.213357 4.583215 6.353577 0.972418 2.490289 39 H 6.455415 4.491477 4.493678 2.327218 3.854487 40 H 6.946819 2.570646 2.607929 5.835831 5.080848 41 H 8.349701 5.191228 2.597192 4.752424 5.398332 42 H 5.817903 3.137460 5.825306 4.845635 2.128283 43 H 2.453026 6.812865 11.102330 6.152068 6.678640 44 H 8.044397 6.180077 6.756029 4.636181 3.129737 45 H 4.441312 8.713329 12.665443 7.041096 8.074506 46 H 4.896157 7.381605 10.107031 3.877541 5.882120 47 H 6.782583 10.856066 14.515850 8.491334 9.721763 48 H 7.107833 9.839721 12.362732 6.143020 8.014951 6 7 8 9 10 6 N 0.000000 7 N 5.128190 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611708 10.687276 12.755679 0.000000 10 C 3.201417 2.981316 4.423683 10.328562 0.000000 11 C 2.490734 4.472013 5.863883 10.043907 1.558510 12 C 3.545000 2.429675 3.603195 10.341672 1.548956 13 C 4.650875 3.361912 4.202176 11.775654 1.536028 14 C 3.033665 5.406652 6.925851 10.124845 2.553495 15 C 1.296961 4.929687 6.485450 8.868653 2.546497 16 C 5.508609 4.201130 4.381927 12.881054 2.574648 17 C 5.474191 3.649754 4.515822 12.163761 2.547978 18 C 1.379110 6.024202 7.797116 6.865034 4.409210 19 C 6.841480 5.096211 4.853288 14.179861 3.864427 20 C 6.813739 4.639338 4.973765 13.520345 3.842253 21 C 6.043863 2.199908 1.323091 12.288163 3.533527 22 C 2.313861 6.500656 7.980034 7.767278 4.790551 23 C 7.379810 5.254203 5.111411 14.446226 4.328697 24 C 2.457585 6.733429 8.662256 5.389545 5.512624 25 C 6.438294 1.321960 1.355225 11.791793 4.084925 26 C 3.735690 7.968349 9.812830 4.831765 6.815860 27 C 2.839510 6.454581 8.557756 4.833000 5.541320 28 C 4.873151 8.813184 10.737642 3.509164 7.908031 29 C 4.222199 7.466555 9.599630 3.510359 6.834916 30 C 5.068690 8.590536 10.641454 2.595247 7.917392 31 C 6.469998 9.720513 11.787102 1.159869 9.238583 32 H 3.327664 4.962024 5.977835 10.939024 2.141150 33 H 2.956141 2.719299 4.199469 9.354077 2.163956 34 H 3.981914 3.304713 3.917244 10.983755 2.197563 35 H 2.805754 5.332622 7.109205 9.341781 2.828503 36 H 4.067419 5.511432 6.830744 11.087180 2.770785 37 H 3.275207 6.411626 7.883478 10.193572 3.500323 38 H 3.766385 1.995238 4.085601 9.642669 1.934793 39 H 5.244108 3.549055 4.836434 11.459488 2.711750 40 H 7.577363 5.917062 5.377238 15.022876 4.726186 41 H 7.553326 5.225348 5.578952 13.927162 4.711023 42 H 6.368437 3.227692 2.152225 12.883729 3.923971 43 H 3.356288 7.348503 8.726866 7.732299 5.806794 44 H 7.160875 2.101082 2.149989 11.991459 4.924093 45 H 4.091000 8.426232 10.123745 5.633811 7.124239 46 H 2.469250 5.639976 7.809981 5.651281 4.737348 47 H 5.836276 9.794342 11.659155 3.490965 8.896557 48 H 4.854584 7.550425 9.738240 3.492772 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549995 0.000000 13 C 2.526390 2.528615 0.000000 14 C 1.532124 3.910232 3.077459 0.000000 15 C 1.507383 2.897992 3.869881 2.494863 0.000000 16 C 3.169235 3.087465 1.393744 3.845167 4.491897 17 C 3.563928 3.640720 1.394827 3.624688 4.910511 18 C 3.672390 4.405054 5.888335 4.292735 2.217553 19 C 4.449013 4.387762 2.448856 4.867468 5.831150 20 C 4.741710 4.800269 2.438387 4.687083 6.166261 21 C 4.828900 2.528660 3.455466 6.032679 5.411114 22 C 3.915543 4.546498 6.180035 4.770699 2.436424 23 C 5.074837 5.074989 2.792772 5.196229 6.528089 24 C 4.939855 5.514896 7.018407 5.351138 3.585406 25 C 5.612367 3.474525 4.082005 6.530925 6.171119 26 C 6.159703 6.694697 8.324113 6.587904 4.722646 27 C 5.222606 5.699499 7.004529 5.437915 4.124363 28 C 7.352877 7.806975 9.420996 7.672590 5.972199 29 C 6.583876 6.969002 8.272503 6.705608 5.509129 30 C 7.536228 7.927394 9.399601 7.724857 6.301900 31 C 8.916906 9.250590 10.701094 9.038770 7.719121 32 H 1.093512 2.822687 2.633254 2.150217 2.110478 33 H 2.842511 1.091688 3.462191 4.181565 2.622864 34 H 2.745306 1.089040 2.864420 4.224433 3.066556 35 H 2.166711 4.187897 3.544136 1.090488 2.753590 36 H 2.171135 4.245981 2.706848 1.092580 3.447196 37 H 2.163876 4.705950 4.019492 1.092498 2.726479 38 H 3.223910 2.423006 2.715592 3.777945 3.753974 39 H 3.749024 3.882291 2.129817 3.624657 4.935232 40 H 5.163149 5.067376 3.424255 5.650339 6.474469 41 H 5.621954 5.708983 3.422468 5.387575 7.021676 42 H 4.986111 2.864577 3.751052 6.271534 5.564720 43 H 4.950590 5.417297 7.179501 5.814165 3.496142 44 H 6.467934 4.457617 4.880141 7.254457 7.021467 45 H 6.339183 6.913960 8.605739 6.862275 4.846728 46 H 4.577675 5.051722 6.142399 4.721090 3.722668 47 H 8.289015 8.733383 10.412815 8.629340 6.866483 48 H 7.050438 7.368137 8.507821 7.059198 6.142052 16 17 18 19 20 16 C 0.000000 17 C 2.369807 0.000000 18 C 6.628680 6.795013 0.000000 19 C 1.383808 2.782882 7.990390 0.000000 20 C 2.755883 1.390624 8.133733 2.424379 0.000000 21 C 3.505493 4.151508 6.832458 4.226524 4.784569 22 C 6.653274 7.278635 1.367481 8.008335 8.548332 23 C 2.365040 2.384271 8.633731 1.386025 1.385010 24 C 7.897808 7.767546 1.475717 9.251508 9.140442 25 C 4.677947 4.178441 7.308232 5.290178 4.840787 26 C 9.121718 9.132148 2.510228 10.487132 10.499441 27 C 8.069263 7.525584 2.483458 9.376088 8.903951 28 C 10.310138 10.120172 3.780599 11.668344 11.500436 29 C 9.387517 8.690693 3.763105 10.676186 10.057495 30 C 10.430801 9.924674 4.269822 11.755872 11.302174 31 C 11.778257 11.143877 5.705176 13.088349 12.510962 32 H 2.753049 3.846075 4.310328 3.981428 4.816023 33 H 4.137728 4.473020 3.612496 5.461295 5.725197 34 H 2.924269 4.162937 4.688597 4.204428 5.161087 35 H 4.570982 3.833143 4.107389 5.593214 4.990969 36 H 3.385751 3.000789 5.355827 4.171970 3.851632 37 H 4.564665 4.627218 4.322455 5.532265 5.581802 38 H 3.997848 2.877114 4.909800 5.046648 4.191073 39 H 3.350239 1.082997 6.584833 3.865838 2.145910 40 H 2.151659 3.865254 8.645645 1.082425 3.409626 41 H 3.838911 2.163363 8.900503 3.399470 1.083103 42 H 3.405945 4.636680 7.082474 4.054161 5.150388 43 H 7.570227 8.315732 2.212042 8.914961 9.572500 44 H 5.562524 4.717706 8.035602 6.057878 5.271245 45 H 9.260545 9.533807 2.740510 10.626435 10.873836 46 H 7.291207 6.553985 2.671810 8.555943 7.924065 47 H 11.250143 11.155565 4.655324 12.615972 12.533533 48 H 9.712341 8.761037 4.630358 10.947219 10.095612 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794138 8.841918 0.000000 24 C 7.834511 2.538385 9.781440 0.000000 25 C 2.090524 7.713345 5.337659 8.010205 0.000000 26 C 8.959542 3.032858 11.088855 1.400356 9.212486 27 C 7.902122 3.763364 9.718301 1.400138 7.715863 28 C 9.988519 4.412957 12.186739 2.421562 10.029692 29 C 9.048537 4.946547 10.948273 2.421652 8.669312 30 C 10.029717 5.208993 12.124621 2.794299 9.784461 31 C 11.260935 6.620425 13.396148 4.229676 10.863956 32 H 4.832279 4.221896 4.843625 5.693697 5.970263 33 H 3.240212 3.838560 6.111523 4.607166 3.883929 34 H 2.645193 4.510132 5.149785 5.945753 4.135846 35 H 6.341675 4.878599 5.740000 4.914662 6.512257 36 H 6.020839 5.792186 4.341097 6.411274 6.495000 37 H 6.910546 4.658446 5.957345 5.393488 7.551779 38 H 3.706796 5.654388 5.090505 5.583088 3.187836 39 H 4.603453 7.258921 3.369687 7.386765 4.193875 40 H 4.714049 8.513581 2.161185 9.971235 6.017779 41 H 5.591583 9.418341 2.143917 9.810288 5.318333 42 H 1.080340 6.927840 4.875583 8.203959 3.149899 43 H 7.620480 1.079855 9.811910 2.943062 8.517497 44 H 3.134653 8.551721 5.900658 8.601786 1.080361 45 H 9.176214 2.746006 11.343097 2.161945 9.653939 46 H 7.212797 4.024195 8.803143 2.146126 6.907812 47 H 10.888815 5.076791 13.182751 3.404426 10.992146 48 H 9.315775 5.884818 11.089164 3.404743 8.698356 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385537 2.788319 0.000000 29 C 2.788255 1.385966 2.425662 0.000000 30 C 2.408215 2.408182 1.399769 1.399222 0.000000 31 C 3.720191 3.720910 2.454010 2.454574 1.435378 32 H 6.804696 6.146854 8.074000 7.525297 8.390100 33 H 5.748113 4.815014 6.820982 6.052652 6.952412 34 H 7.012065 6.349754 8.218346 7.659177 8.504268 35 H 6.209157 4.755878 7.159607 5.936256 7.043526 36 H 7.668905 6.417816 8.736815 7.656034 8.732640 37 H 6.493904 5.651968 7.607647 6.898608 7.785628 38 H 6.942350 5.169687 7.782328 6.244708 7.480560 39 H 8.779742 6.966969 9.660064 8.039467 9.332378 40 H 11.148914 10.203331 12.378841 11.530656 12.554991 41 H 11.191996 9.446592 12.120336 10.521603 11.816839 42 H 9.260741 8.437844 10.372144 9.642098 10.546227 43 H 2.930860 4.299464 4.259547 5.300425 5.284312 44 H 9.807622 8.157045 10.517457 8.991222 10.145384 45 H 1.084346 3.401881 2.131999 3.872435 3.385287 46 H 3.391878 1.083511 3.871770 2.146724 3.393943 47 H 2.147096 3.872289 1.083989 3.407471 2.157076 48 H 3.872323 2.147825 3.407447 1.084077 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266309 3.314919 0.000000 34 H 9.868299 2.595285 1.778607 0.000000 35 H 8.292840 3.058506 4.276911 4.727834 0.000000 36 H 10.020046 2.493841 4.742105 4.532864 1.776047 37 H 9.104546 2.475467 4.896673 4.856715 1.774496 38 H 8.646910 4.034891 2.568279 3.478289 3.477091 39 H 10.482675 4.300075 4.508512 4.619344 3.513644 40 H 13.914148 4.513244 6.141325 4.679375 6.470452 41 H 12.962135 5.791067 6.572828 6.161461 5.545271 42 H 11.825829 4.755073 3.634093 2.541524 6.740146 43 H 6.624504 5.157608 4.669517 5.284503 5.936718 44 H 11.129535 6.907453 4.773919 5.187476 7.119724 45 H 4.583952 6.830162 6.005133 7.066142 6.642486 46 H 4.598457 5.585207 4.269205 5.814579 3.952239 47 H 2.675069 8.948861 7.736528 9.076990 8.160356 48 H 2.675714 8.056741 6.502793 8.162294 6.180821 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976542 4.813243 0.000000 39 H 3.139701 4.681569 2.399558 0.000000 40 H 4.982746 6.188878 6.023472 4.948185 0.000000 41 H 4.513209 6.280454 4.739086 2.495008 4.297512 42 H 6.247188 7.042480 4.523540 5.259553 4.309777 43 H 6.831121 5.625400 6.642791 8.316933 9.352780 44 H 7.182416 8.308149 3.712028 4.569562 6.816180 45 H 7.950342 6.657752 7.495633 9.291925 11.200517 46 H 5.623860 5.094864 4.210645 5.939520 9.435436 47 H 9.705744 8.494653 8.828920 10.721166 13.289281 48 H 7.925094 7.345246 6.299306 8.004475 11.858933 41 42 43 44 45 41 H 0.000000 42 H 6.047856 0.000000 43 H 10.461545 7.598416 0.000000 44 H 5.549784 4.165652 9.358832 0.000000 45 H 11.635827 9.355363 2.296810 10.330710 0.000000 46 H 8.422908 7.817660 4.765048 7.319212 4.294304 47 H 13.173630 11.225900 4.717123 11.489996 2.455647 48 H 10.456992 10.003069 6.316372 8.897009 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833462 0.0627754 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4184379841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3763050718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000007 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 3.33D-15 for 1859. 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 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2866 1257. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 -0.000003733 -0.000000806 2 9 0.000000640 -0.000002080 -0.000000232 3 9 0.000000968 0.000001710 0.000000551 4 8 -0.000000169 0.000001206 0.000001206 5 7 0.000002537 -0.000001451 0.000002686 6 7 0.000000068 0.000000215 -0.000002775 7 7 -0.000001341 0.000000986 0.000005221 8 7 -0.000000459 0.000000166 0.000005136 9 7 0.000000994 0.000001934 -0.000000611 10 6 -0.000000035 0.000000749 -0.000001312 11 6 -0.000000386 -0.000000654 -0.000001739 12 6 -0.000000247 -0.000001296 0.000002748 13 6 0.000000638 0.000000321 0.000001670 14 6 0.000000025 0.000001420 -0.000001940 15 6 -0.000000094 -0.000000990 -0.000002342 16 6 -0.000001087 -0.000000552 -0.000001617 17 6 -0.000000544 0.000001465 0.000000039 18 6 0.000000879 -0.000002304 -0.000001381 19 6 0.000001368 -0.000000361 0.000000899 20 6 0.000000245 0.000002829 0.000000405 21 6 -0.000000724 -0.000001148 0.000003613 22 6 -0.000000687 -0.000002097 -0.000002109 23 6 -0.000002386 0.000001097 -0.000000313 24 6 -0.000000528 -0.000000142 -0.000001292 25 6 0.000000378 0.000000888 0.000002663 26 6 -0.000000258 -0.000002082 -0.000000957 27 6 0.000000061 0.000000334 0.000000182 28 6 0.000001605 -0.000000455 -0.000001599 29 6 -0.000000572 0.000002004 -0.000001551 30 6 -0.000000023 0.000000162 -0.000000037 31 6 -0.000001874 0.000001021 -0.000000085 32 1 -0.000000464 -0.000000650 -0.000002167 33 1 0.000000075 -0.000001450 0.000001137 34 1 0.000000920 -0.000002292 0.000001074 35 1 -0.000000197 0.000001956 -0.000002707 36 1 -0.000000111 0.000001513 -0.000002617 37 1 -0.000000097 0.000000645 -0.000003697 38 1 -0.000000600 0.000000943 0.000001592 39 1 -0.000000643 0.000003024 0.000000404 40 1 -0.000000156 -0.000000996 -0.000000502 41 1 -0.000000431 0.000003590 0.000000594 42 1 0.000001219 -0.000003240 0.000003050 43 1 0.000000226 -0.000003726 -0.000001760 44 1 -0.000000084 0.000001497 0.000005661 45 1 0.000000473 -0.000002307 -0.000002589 46 1 -0.000000327 0.000001443 -0.000000365 47 1 0.000000002 -0.000001462 -0.000001787 48 1 -0.000000344 0.000002349 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005661 RMS 0.000001689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001521 RMS 0.000000410 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= -4.09D-10 DEPred=-4.10D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.19D-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 --- 0.00203 0.00311 0.00355 0.00551 0.00634 Eigenvalues --- 0.00749 0.00949 0.01192 0.01338 0.01514 Eigenvalues --- 0.01667 0.01817 0.01884 0.02089 0.02100 Eigenvalues --- 0.02152 0.02158 0.02184 0.02189 0.02195 Eigenvalues --- 0.02206 0.02213 0.02217 0.02219 0.02244 Eigenvalues --- 0.02253 0.02266 0.02278 0.02291 0.02304 Eigenvalues --- 0.02469 0.02489 0.02518 0.02797 0.03857 Eigenvalues --- 0.04902 0.05098 0.05232 0.05578 0.05618 Eigenvalues --- 0.05688 0.05888 0.06130 0.06486 0.06717 Eigenvalues --- 0.07616 0.08091 0.08427 0.09298 0.12708 Eigenvalues --- 0.14759 0.15531 0.15918 0.15970 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16026 0.16112 0.16188 0.16339 0.17118 Eigenvalues --- 0.17765 0.19176 0.20510 0.21984 0.22244 Eigenvalues --- 0.22738 0.23165 0.23319 0.23957 0.24018 Eigenvalues --- 0.24241 0.24672 0.24799 0.24892 0.25016 Eigenvalues --- 0.25173 0.25266 0.25887 0.26407 0.27421 Eigenvalues --- 0.27732 0.28900 0.29259 0.30544 0.31509 Eigenvalues --- 0.31981 0.32722 0.33745 0.33939 0.34514 Eigenvalues --- 0.34552 0.34642 0.34708 0.34856 0.35182 Eigenvalues --- 0.35434 0.35490 0.35519 0.35571 0.35641 Eigenvalues --- 0.35710 0.35820 0.35979 0.36074 0.36155 Eigenvalues --- 0.36454 0.40277 0.40683 0.41977 0.42633 Eigenvalues --- 0.43239 0.43522 0.44546 0.45725 0.46179 Eigenvalues --- 0.46715 0.46840 0.47411 0.47705 0.47724 Eigenvalues --- 0.48024 0.49129 0.49672 0.50170 0.52015 Eigenvalues --- 0.52940 0.53760 0.54964 0.56237 0.61084 Eigenvalues --- 0.64183 0.64956 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.47240711D-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=T Rises=F RFO-DIIS coefs: 0.74637 0.25363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92710 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89530 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58417 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61909 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00001 -0.00000 1.87550 A3 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00001 0.00001 1.92160 A15 1.94462 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85625 -0.00000 0.00000 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1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 0.00000 -0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 0.00000 2.05924 A44 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00001 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14131 -0.00000 0.00000 -0.00001 -0.00001 2.14131 A56 2.21390 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12142 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 -0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.14019 0.00000 0.00001 0.00001 0.00001 3.14020 D3 -0.00544 -0.00000 -0.00000 -0.00001 -0.00001 -0.00545 D4 3.12243 -0.00000 -0.00000 0.00000 0.00000 3.12243 D5 -2.84000 -0.00000 0.00001 -0.00004 -0.00002 -2.84003 D6 -0.75443 -0.00000 0.00001 -0.00004 -0.00003 -0.75445 D7 1.35952 0.00000 0.00002 -0.00003 -0.00002 1.35950 D8 3.03703 -0.00000 0.00001 -0.00003 -0.00002 3.03701 D9 0.01030 -0.00000 0.00000 -0.00001 -0.00000 0.01029 D10 -1.02912 0.00000 -0.00000 0.00000 -0.00000 -1.02912 D11 1.05640 -0.00000 -0.00000 -0.00000 -0.00001 1.05639 D12 3.12032 -0.00000 -0.00000 -0.00000 -0.00001 3.12032 D13 1.97105 -0.00000 0.00001 -0.00003 -0.00002 1.97103 D14 -2.22662 -0.00000 0.00001 -0.00003 -0.00002 -2.22664 D15 -0.16269 -0.00000 0.00001 -0.00003 -0.00002 -0.16271 D16 -0.01650 -0.00000 -0.00000 0.00000 -0.00000 -0.01651 D17 3.13111 0.00000 -0.00000 0.00000 0.00000 3.13111 D18 -3.02847 -0.00000 -0.00002 0.00003 0.00001 -3.02846 D19 0.11914 -0.00000 -0.00001 0.00003 0.00002 0.11916 D20 -0.00620 -0.00000 0.00000 -0.00001 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00000 -0.00001 -3.13915 D22 0.00188 -0.00000 -0.00000 -0.00000 -0.00001 0.00187 D23 -3.12648 0.00000 -0.00000 0.00000 -0.00000 -3.12649 D24 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D25 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13512 D26 0.01466 0.00000 0.00000 0.00000 0.00001 0.01466 D27 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 -0.00001 -0.00001 -0.00842 D29 3.13871 0.00000 -0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 -0.00000 0.00000 0.00000 -0.91639 D31 1.25403 -0.00000 -0.00000 0.00000 -0.00000 1.25403 D32 -2.98332 0.00000 -0.00000 0.00000 -0.00000 -2.98332 D33 -2.98704 0.00000 -0.00000 0.00001 0.00000 -2.98703 D34 -0.81662 0.00000 -0.00000 0.00000 0.00000 -0.81662 D35 1.22922 0.00000 -0.00000 0.00000 0.00000 1.22922 D36 1.17953 -0.00000 -0.00000 0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 -0.00000 -0.00000 -0.00000 -2.93324 D38 -0.88740 -0.00000 -0.00000 -0.00000 -0.00000 -0.88740 D39 1.23224 -0.00000 -0.00001 0.00002 0.00001 1.23225 D40 -0.85182 0.00000 -0.00001 0.00002 0.00001 -0.85181 D41 -2.95880 0.00000 -0.00000 0.00002 0.00002 -2.95878 D42 -2.99639 -0.00000 -0.00001 0.00001 0.00001 -2.99638 D43 1.20272 0.00000 -0.00001 0.00002 0.00001 1.20273 D44 -0.90425 0.00000 -0.00001 0.00002 0.00001 -0.90424 D45 -0.88653 -0.00000 -0.00001 0.00001 0.00001 -0.88652 D46 -2.97060 -0.00000 -0.00001 0.00001 0.00001 -2.97059 D47 1.20562 0.00000 -0.00001 0.00002 0.00001 1.20563 D48 -3.06737 -0.00000 -0.00001 0.00001 0.00001 -3.06736 D49 0.06870 -0.00000 -0.00000 0.00002 0.00001 0.06871 D50 1.15332 -0.00000 -0.00000 0.00001 0.00001 1.15333 D51 -1.99380 -0.00000 -0.00000 0.00002 0.00002 -1.99378 D52 -0.96531 0.00000 -0.00000 0.00001 0.00001 -0.96530 D53 2.17076 0.00000 -0.00000 0.00002 0.00002 2.17078 D54 1.11845 -0.00000 -0.00001 0.00002 0.00000 1.11846 D55 -0.98363 -0.00000 -0.00001 0.00002 0.00000 -0.98363 D56 -3.07192 0.00000 -0.00001 0.00002 0.00000 -3.07192 D57 -1.07127 0.00000 -0.00001 0.00002 0.00001 -1.07127 D58 3.10982 0.00000 -0.00001 0.00002 0.00001 3.10983 D59 1.02153 0.00000 -0.00001 0.00002 0.00001 1.02154 D60 -3.12365 -0.00000 -0.00001 0.00001 0.00000 -3.12365 D61 1.05745 -0.00000 -0.00001 0.00001 0.00000 1.05745 D62 -1.03084 -0.00000 -0.00001 0.00001 0.00000 -1.03084 D63 1.93038 -0.00000 -0.00000 -0.00001 -0.00001 1.93037 D64 -1.22046 -0.00000 0.00000 -0.00001 -0.00001 -1.22047 D65 -2.17190 0.00000 -0.00000 -0.00001 -0.00001 -2.17191 D66 0.96044 0.00000 -0.00000 -0.00001 -0.00001 0.96043 D67 -0.10449 0.00000 -0.00000 -0.00000 -0.00001 -0.10450 D68 3.02785 0.00000 -0.00000 -0.00000 -0.00000 3.02784 D69 -0.00356 0.00000 0.00000 0.00000 0.00001 -0.00356 D70 3.13169 0.00000 0.00000 0.00001 0.00001 3.13169 D71 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D72 -0.00460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D74 0.01550 -0.00000 -0.00000 -0.00001 -0.00001 0.01549 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00329 0.00000 0.00000 0.00001 0.00001 0.00331 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00001 0.00001 3.13049 D88 0.00402 -0.00000 -0.00000 -0.00001 -0.00001 0.00402 D89 -2.92752 -0.00000 -0.00003 -0.00006 -0.00008 -2.92760 D90 0.21576 -0.00000 -0.00003 -0.00006 -0.00009 0.21567 D91 0.22900 -0.00000 -0.00003 -0.00005 -0.00008 0.22892 D92 -2.91091 -0.00000 -0.00003 -0.00006 -0.00009 -2.91099 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D97 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 -0.00001 -0.00001 -3.13036 D102 0.02469 -0.00000 -0.00000 -0.00001 -0.00001 0.02467 D103 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00001 0.00001 3.13244 D106 -0.00694 0.00000 0.00000 0.00001 0.00001 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.473096D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707114 2.595515 2 9 0 -3.549903 -0.986278 1.770196 3 9 0 -6.992739 -0.953885 -1.394677 4 8 0 -0.814906 0.232480 -1.269219 5 7 0 -2.113612 2.018073 0.699677 6 7 0 1.554236 -1.055087 0.250576 7 7 0 -1.845306 2.724885 -0.422789 8 7 0 -3.653247 3.571440 0.626089 9 7 0 8.627953 0.999006 -1.668087 10 6 0 -1.513032 -0.224065 -0.137169 11 6 0 -0.879498 -1.583711 0.285852 12 6 0 -1.361794 0.816079 1.000591 13 6 0 -2.998517 -0.432739 -0.467579 14 6 0 -0.817880 -2.562555 -0.891209 15 6 0 0.487909 -1.412397 0.896631 16 6 0 -3.943216 -0.798726 0.489563 17 6 0 -3.470740 -0.253371 -1.767724 18 6 0 2.656782 -0.986621 1.076196 19 6 0 -5.286720 -0.979871 0.211884 20 6 0 -4.810260 -0.424919 -2.099528 21 6 0 -3.197501 2.528920 1.301379 22 6 0 2.414569 -1.304180 2.384054 23 6 0 -5.696311 -0.785219 -1.097854 24 6 0 3.951401 -0.574436 0.500168 25 6 0 -2.795524 3.643938 -0.420665 26 6 0 5.149792 -0.724790 1.208865 27 6 0 3.986544 -0.017683 -0.784035 28 6 0 6.354427 -0.319805 0.656999 29 6 0 5.185972 0.388784 -1.347112 30 6 0 6.375617 0.240336 -0.625634 31 6 0 7.621261 0.659696 -1.202534 32 1 0 -1.532481 -2.000860 1.057453 33 1 0 -0.306869 1.078871 1.099855 34 1 0 -1.726912 0.428172 1.950446 35 1 0 -0.157096 -2.177659 -1.668631 36 1 0 -1.813175 -2.713634 -1.315819 37 1 0 -0.436483 -3.528711 -0.552638 38 1 0 -1.008382 1.180250 -1.368688 39 1 0 -2.756871 0.021771 -2.534255 40 1 0 -5.984100 -1.260599 0.990663 41 1 0 -5.164529 -0.283271 -3.113206 42 1 0 -3.605928 2.119119 2.213731 43 1 0 3.099173 -1.311030 3.219134 44 1 0 -2.864392 4.390472 -1.198562 45 1 0 5.150989 -1.172829 2.196318 46 1 0 3.059643 0.093874 -1.333949 47 1 0 7.278036 -0.440903 1.211356 48 1 0 5.205178 0.821598 -2.340855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447065 0.000000 3 F 8.751835 4.676600 0.000000 4 O 4.602027 4.266571 6.291966 0.000000 5 N 5.072387 3.497866 6.084796 2.958299 0.000000 6 N 2.560200 5.325994 8.704475 3.095228 4.806153 7 N 5.961595 4.635468 6.401093 2.826704 1.353329 8 N 7.156738 4.700261 5.976142 4.774624 2.188342 9 N 9.349086 12.808721 15.744668 9.482312 11.046539 10 C 3.851475 2.892725 5.669318 1.406183 2.467425 11 C 2.835113 3.113080 6.371231 2.391854 3.829770 12 C 3.662305 2.937448 6.370057 2.406598 1.449333 13 C 5.013316 2.370247 4.133391 2.419359 2.855175 14 C 3.921590 4.126945 6.400795 2.820482 5.019162 15 C 1.745601 4.153146 7.837119 3.015601 4.309852 16 C 5.232670 1.352735 3.588040 3.734036 3.365405 17 C 6.249059 3.613903 3.610313 2.745545 3.617916 18 C 2.534771 6.245365 9.960901 4.363461 5.650364 19 C 6.540176 2.333432 2.343548 4.864214 4.392519 20 C 7.397007 4.108332 2.353686 4.133333 4.590825 21 C 5.939774 3.563789 5.813991 4.190271 1.340830 22 C 1.715964 6.004400 10.143913 5.112459 5.863354 23 C 7.495022 3.587924 1.340627 4.989308 4.891349 24 C 3.982237 7.619197 11.113444 5.147769 6.598886 25 C 7.097405 5.177630 6.301214 4.034965 2.088925 26 C 4.707193 8.721707 12.420628 6.529539 7.780720 27 C 4.968486 8.016253 11.036033 4.832380 6.599818 28 C 6.081086 9.988951 13.518812 7.444102 8.784940 29 C 6.286967 9.376776 12.252593 6.003418 7.754215 30 C 6.760402 10.283994 13.443606 7.219271 8.774041 31 C 8.191660 11.676527 14.704067 8.447241 10.011561 32 H 2.776253 2.367990 6.076473 3.303956 4.076462 33 H 3.337217 3.902752 7.419950 2.566513 2.075226 34 H 3.340734 2.314402 6.389747 3.352058 2.059549 35 H 4.386969 4.975546 6.949726 2.530022 5.200096 36 H 4.788847 3.939984 5.470907 3.110996 5.151848 37 H 3.828937 4.642511 7.093888 3.847499 5.928563 38 H 5.213358 4.583204 6.353561 0.972417 2.490304 39 H 6.455405 4.491476 4.493677 2.327217 3.854519 40 H 6.946825 2.570649 2.607926 5.835831 5.080850 41 H 8.349693 5.191228 2.597194 4.752422 5.398366 42 H 5.817862 3.137412 5.825329 4.845633 2.128280 43 H 2.453022 6.812863 11.102320 6.152052 6.678602 44 H 8.044384 6.180040 6.756025 4.636194 3.129738 45 H 4.441310 8.713318 12.665439 7.041075 8.074418 46 H 4.896163 7.381636 10.107021 3.877567 5.882240 47 H 6.782583 10.856059 14.515840 8.491313 9.721699 48 H 7.107839 9.839746 12.362718 6.143034 8.015053 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975933 2.255094 0.000000 9 N 7.611704 10.687309 12.755726 0.000000 10 C 3.201417 2.981323 4.423680 10.328561 0.000000 11 C 2.490732 4.472019 5.863875 10.043900 1.558509 12 C 3.544999 2.429677 3.603196 10.341680 1.548957 13 C 4.650873 3.361918 4.202170 11.775649 1.536028 14 C 3.033655 5.406666 6.925849 10.124822 2.553497 15 C 1.296962 4.929692 6.485445 8.868650 2.546496 16 C 5.508612 4.201124 4.381903 12.881055 2.574650 17 C 5.474182 3.649780 4.515842 12.163748 2.547978 18 C 1.379110 6.024204 7.797114 6.865033 4.409205 19 C 6.841478 5.096209 4.853270 14.179857 3.864428 20 C 6.813729 4.639361 4.973787 13.520328 3.842253 21 C 6.043864 2.199906 1.323091 12.288194 3.533522 22 C 2.313861 6.500636 7.980007 7.767281 4.790539 23 C 7.379804 5.254215 5.111415 14.446216 4.328699 24 C 2.457585 6.733438 8.662264 5.389544 5.512621 25 C 6.438308 1.321960 1.355226 11.791843 4.084924 26 C 3.735698 7.968309 9.812784 4.831762 6.815846 27 C 2.839498 6.454661 8.557842 4.833000 5.541332 28 C 4.873156 8.813155 10.737611 3.509161 7.908019 29 C 4.222189 7.466633 9.599720 3.510360 6.834925 30 C 5.068686 8.590559 10.641484 2.595247 7.917388 31 C 6.469993 9.720541 11.787140 1.159870 9.238579 32 H 3.327665 4.962020 5.977814 10.939021 2.141145 33 H 2.956140 2.719300 4.199477 9.354085 2.163954 34 H 3.981903 3.304716 3.917247 10.983754 2.197565 35 H 2.805740 5.332645 7.109216 9.341750 2.828509 36 H 4.067410 5.511444 6.830741 11.087152 2.770786 37 H 3.275199 6.411638 7.883471 10.193549 3.500323 38 H 3.766398 1.995260 4.085613 9.642689 1.934789 39 H 5.244096 3.549093 4.836467 11.459469 2.711750 40 H 7.577366 5.917055 5.377210 15.022878 4.726189 41 H 7.553312 5.225379 5.578987 13.927138 4.711023 42 H 6.368426 3.227689 2.152227 12.883749 3.923959 43 H 3.356289 7.348475 8.726831 7.732309 5.806780 44 H 7.160893 2.101081 2.149990 11.991518 4.924092 45 H 4.091016 8.426153 10.123650 5.633806 7.124219 46 H 2.469227 5.640121 7.810129 5.651282 4.737375 47 H 5.836284 9.794285 11.659091 3.490961 8.896539 48 H 4.854569 7.550550 9.738382 3.492775 7.147306 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526388 2.528622 0.000000 14 C 1.532124 3.910232 3.077458 0.000000 15 C 1.507383 2.897985 3.869879 2.494859 0.000000 16 C 3.169237 3.087472 1.393744 3.845171 4.491900 17 C 3.563918 3.640734 1.394828 3.624675 4.910502 18 C 3.672389 4.405043 5.888330 4.292730 2.217552 19 C 4.449011 4.387771 2.448856 4.867466 5.831149 20 C 4.741701 4.800284 2.438388 4.687069 6.166253 21 C 4.828889 2.528659 3.455464 6.032673 5.411104 22 C 3.915542 4.546470 6.180026 4.770701 2.436423 23 C 5.074831 5.075003 2.792773 5.196220 6.528085 24 C 4.939854 5.514889 7.018402 5.351130 3.585406 25 C 5.612365 3.474527 4.081998 6.530929 6.171120 26 C 6.159711 6.694656 8.324103 6.587929 4.722652 27 C 5.222592 5.699541 7.004533 5.437862 4.124355 28 C 7.352882 7.806943 9.420986 7.672605 5.972203 29 C 6.583862 6.969041 8.272505 6.705557 5.509122 30 C 7.536222 7.927397 9.399595 7.724838 6.301898 31 C 8.916899 9.250595 10.701087 9.038746 7.719118 32 H 1.093512 2.822679 2.633246 2.150218 2.110481 33 H 2.842508 1.091687 3.462193 4.181561 2.622859 34 H 2.745298 1.089040 2.864435 4.224428 3.066538 35 H 2.166712 4.187900 3.544141 1.090488 2.753584 36 H 2.171135 4.245983 2.706848 1.092579 3.447193 37 H 2.163874 4.705945 4.019489 1.092498 2.726475 38 H 3.223910 2.423015 2.715578 3.777944 3.753981 39 H 3.749014 3.882305 2.129817 3.624641 4.935221 40 H 5.163151 5.067386 3.424256 5.650342 6.474472 41 H 5.621942 5.709000 3.422469 5.387556 7.021665 42 H 4.986090 2.864569 3.751047 6.271518 5.564698 43 H 4.950588 5.417265 7.179489 5.814167 3.496140 44 H 6.467933 4.457618 4.880133 7.254465 7.021471 45 H 6.339202 6.913890 8.605726 6.862330 4.846741 46 H 4.577650 5.051808 6.142411 4.720998 3.722654 47 H 8.289025 8.733333 10.412801 8.629371 6.866489 48 H 7.050417 7.368203 8.507828 7.059122 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369807 0.000000 18 C 6.628681 6.795003 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755883 1.390624 8.133723 2.424379 0.000000 21 C 3.505476 4.151529 6.832449 4.226517 4.784593 22 C 6.653270 7.278621 1.367481 8.008330 8.548319 23 C 2.365041 2.384271 8.633725 1.386027 1.385010 24 C 7.897809 7.767535 1.475718 9.251506 9.140431 25 C 4.677924 4.178457 7.308236 5.290159 4.840800 26 C 9.121713 9.132135 2.510230 10.487126 10.499430 27 C 8.069273 7.525575 2.483458 9.376090 8.903938 28 C 10.310133 10.120158 3.780601 11.668338 11.500423 29 C 9.387525 8.690682 3.763105 10.676187 10.057480 30 C 10.430801 9.924659 4.269822 11.755868 11.302157 31 C 11.778256 11.143861 5.705175 13.088343 12.510944 32 H 2.753047 3.846062 4.310331 3.981421 4.816010 33 H 4.137735 4.473026 3.612484 5.461303 5.725205 34 H 2.924288 4.162958 4.688574 4.204451 5.161113 35 H 4.570990 3.833137 4.107378 5.593216 4.990962 36 H 3.385756 3.000772 5.355821 4.171969 3.851614 37 H 4.564666 4.627202 4.322454 5.532258 5.581784 38 H 3.997835 2.877100 4.909808 5.046633 4.191058 39 H 3.350239 1.082998 6.584819 3.865838 2.145909 40 H 2.151660 3.865253 8.645648 1.082425 3.409626 41 H 3.838911 2.163362 8.900489 3.399471 1.083103 42 H 3.405928 4.636698 7.082453 4.054157 5.150413 43 H 7.570221 8.315717 2.212043 8.914955 9.572486 44 H 5.562500 4.717720 8.035610 6.057856 5.271256 45 H 9.260536 9.533795 2.740514 10.626428 10.873829 46 H 7.291225 6.553979 2.671809 8.555951 7.924054 47 H 11.250134 11.155549 4.655327 12.615963 12.533520 48 H 9.712354 8.761027 4.630358 10.947223 10.095595 21 22 23 24 25 21 C 0.000000 22 C 6.881872 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834511 2.538387 9.781434 0.000000 25 C 2.090523 7.713326 5.337657 8.010220 0.000000 26 C 8.959491 3.032855 11.088848 1.400357 9.212448 27 C 7.902192 3.763372 9.718295 1.400138 7.715955 28 C 9.988482 4.412957 12.186730 2.421562 10.029667 29 C 9.048608 4.946555 10.948264 2.421653 8.669407 30 C 10.029734 5.208997 12.124611 2.794298 9.784495 31 C 11.260959 6.620428 13.396136 4.229675 10.863998 32 H 4.832256 4.221900 4.843616 5.693699 5.970248 33 H 3.240217 3.838532 6.111534 4.607159 3.883935 34 H 2.645195 4.510092 5.149813 5.945736 4.135849 35 H 6.341680 4.878595 5.739997 4.914648 6.512274 36 H 6.020835 5.792188 4.341087 6.411265 6.495001 37 H 6.910535 4.658455 5.957331 5.393484 7.551780 38 H 3.706806 5.654384 5.090490 5.583099 3.187849 39 H 4.603481 7.258905 3.369686 7.386751 4.193906 40 H 4.714036 8.513582 2.161184 9.971238 6.017753 41 H 5.591617 9.418325 2.143918 9.810272 5.318358 42 H 1.080340 6.927797 4.875601 8.203948 3.149899 43 H 7.620440 1.079855 9.811901 2.943066 8.517471 44 H 3.134652 8.551704 5.900651 8.601805 1.080361 45 H 9.176118 2.745996 11.343092 2.161946 9.653855 46 H 7.212923 4.024205 8.803140 2.146126 6.907969 47 H 10.888748 5.076788 13.182742 3.404427 10.992090 48 H 9.315891 5.884828 11.089155 3.404744 8.698504 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385537 2.788320 0.000000 29 C 2.788256 1.385965 2.425664 0.000000 30 C 2.408215 2.408181 1.399770 1.399222 0.000000 31 C 3.720189 3.720908 2.454009 2.454573 1.435377 32 H 6.804708 6.146845 8.074009 7.525287 8.390098 33 H 5.748063 4.815066 6.820944 6.052699 6.952414 34 H 7.012013 6.349784 8.218303 7.659204 8.504260 35 H 6.209177 4.755813 7.159617 5.936193 7.043499 36 H 7.668927 6.417763 8.736827 7.655981 8.732617 37 H 6.493946 5.651905 7.607677 6.898548 7.785612 38 H 6.942339 5.169734 7.782322 6.244751 7.480575 39 H 8.779727 6.966955 9.660047 8.039450 9.332359 40 H 11.148913 10.203339 12.378840 11.530662 12.554992 41 H 11.191982 9.446571 12.120319 10.521579 11.816816 42 H 9.260681 8.437900 10.372099 9.642156 10.546234 43 H 2.930853 4.299481 4.259546 5.300443 5.284322 44 H 9.807587 8.157144 10.517436 8.991326 10.145425 45 H 1.084345 3.401882 2.131997 3.872435 3.385286 46 H 3.391878 1.083510 3.871770 2.146723 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157077 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266314 3.314916 0.000000 34 H 9.868294 2.595273 1.778606 0.000000 35 H 8.292809 3.058508 4.276907 4.727832 0.000000 36 H 10.020019 2.493843 4.742102 4.532866 1.776047 37 H 9.104525 2.475466 4.896667 4.856703 1.774497 38 H 8.646926 4.034885 2.568287 3.478297 3.477097 39 H 10.482655 4.300062 4.508516 4.619363 3.513634 40 H 13.914148 4.513243 6.141336 4.679400 6.470457 41 H 12.962110 5.791052 6.572836 6.161488 5.545258 42 H 11.825843 4.755039 3.634092 2.541519 6.740139 43 H 6.624514 5.157611 4.669486 5.284458 5.936715 44 H 11.129584 6.907440 4.773924 5.187479 7.119744 45 H 4.583949 6.830185 6.005048 7.066059 6.642537 46 H 4.598455 5.585187 4.269312 5.814647 3.952124 47 H 2.675068 8.948875 7.736468 9.076929 8.160383 48 H 2.675714 8.056725 6.502871 8.162348 6.180729 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976533 4.813244 0.000000 39 H 3.139680 4.681552 2.399548 0.000000 40 H 4.982749 6.188874 6.023458 4.948185 0.000000 41 H 4.513185 6.280430 4.739071 2.495006 4.297512 42 H 6.247174 7.042454 4.523543 5.259576 4.309767 43 H 6.831124 5.625410 6.642785 8.316916 9.352779 44 H 7.182418 8.308154 3.712040 4.569594 6.816149 45 H 7.950395 6.657837 7.495606 9.291913 11.200515 46 H 5.623770 5.094749 4.210730 5.939509 9.435450 47 H 9.705774 8.494707 8.828901 10.721148 13.289276 48 H 7.925014 7.345152 6.299371 8.004458 11.858942 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461529 7.598364 0.000000 44 H 5.549808 4.165653 9.358808 0.000000 45 H 11.635819 9.355256 2.296781 10.330628 0.000000 46 H 8.422886 7.817767 4.765069 7.319377 4.294305 47 H 13.173615 11.225825 4.717117 11.489941 2.455645 48 H 10.456964 10.003169 6.316394 8.897172 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479267 4.302192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4186344287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765014848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3365 442. 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 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000876 -0.000002712 -0.000001436 2 9 0.000000598 -0.000002084 -0.000000035 3 9 -0.000000034 0.000001743 0.000000261 4 8 -0.000000357 0.000001969 0.000001112 5 7 0.000000663 0.000000004 0.000002698 6 7 -0.000000345 -0.000000367 -0.000001612 7 7 -0.000001179 -0.000000254 0.000003409 8 7 -0.000000421 -0.000001339 0.000004577 9 7 -0.000000035 0.000001700 -0.000000279 10 6 -0.000000300 0.000000232 -0.000000497 11 6 0.000000075 -0.000000730 -0.000001952 12 6 0.000000045 -0.000001275 0.000001558 13 6 0.000000230 0.000000514 0.000001276 14 6 -0.000000246 0.000001444 -0.000002006 15 6 0.000000114 -0.000001281 -0.000002259 16 6 0.000000063 -0.000000307 -0.000001422 17 6 -0.000000242 0.000001951 0.000000370 18 6 0.000000986 -0.000000923 -0.000000913 19 6 -0.000000090 -0.000000253 -0.000000158 20 6 -0.000000186 0.000002514 0.000000417 21 6 -0.000000125 -0.000001416 0.000004130 22 6 0.000000028 -0.000003044 -0.000002374 23 6 -0.000000641 0.000001002 0.000000517 24 6 -0.000000215 -0.000000713 -0.000001505 25 6 0.000001727 0.000001299 0.000004405 26 6 -0.000000479 -0.000001544 -0.000001649 27 6 -0.000000083 0.000000347 0.000000394 28 6 0.000000764 -0.000000460 -0.000002210 29 6 -0.000000101 0.000001708 -0.000000764 30 6 -0.000000221 0.000000165 -0.000000006 31 6 -0.000000244 0.000001431 -0.000000639 32 1 -0.000000227 -0.000001209 -0.000001863 33 1 0.000000208 -0.000001297 0.000001172 34 1 0.000000530 -0.000002149 0.000000975 35 1 -0.000000329 0.000001897 -0.000002439 36 1 -0.000000318 0.000001418 -0.000002767 37 1 -0.000000012 0.000000550 -0.000003876 38 1 -0.000000145 0.000001340 0.000001538 39 1 -0.000000702 0.000002894 0.000000464 40 1 0.000000157 -0.000000994 -0.000000385 41 1 -0.000000432 0.000003601 0.000000742 42 1 0.000000659 -0.000002906 0.000003254 43 1 0.000000431 -0.000003833 -0.000001881 44 1 -0.000000261 0.000001431 0.000005614 45 1 0.000000402 -0.000002613 -0.000002194 46 1 -0.000000397 0.000001550 -0.000000339 47 1 0.000000115 -0.000001523 -0.000001793 48 1 -0.000000305 0.000002525 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000797 RMS 0.000000218 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= -4.05D-11 DEPred=-1.47D-10 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.94D-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 --- 0.00259 0.00319 0.00350 0.00520 0.00550 Eigenvalues --- 0.00750 0.00958 0.01167 0.01343 0.01508 Eigenvalues --- 0.01644 0.01815 0.01904 0.02090 0.02100 Eigenvalues --- 0.02152 0.02159 0.02169 0.02189 0.02196 Eigenvalues --- 0.02206 0.02213 0.02217 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02304 0.02467 Eigenvalues --- 0.02472 0.02512 0.02766 0.03127 0.03863 Eigenvalues --- 0.04884 0.05043 0.05283 0.05607 0.05617 Eigenvalues --- 0.05692 0.05824 0.06299 0.06498 0.06725 Eigenvalues --- 0.07622 0.07992 0.08350 0.09309 0.12679 Eigenvalues --- 0.14795 0.14982 0.15605 0.15924 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16017 Eigenvalues --- 0.16033 0.16112 0.16142 0.16343 0.17203 Eigenvalues --- 0.17604 0.19356 0.19736 0.21938 0.22287 Eigenvalues --- 0.22702 0.23077 0.23328 0.23824 0.23980 Eigenvalues --- 0.24200 0.24748 0.24779 0.24954 0.25030 Eigenvalues --- 0.25202 0.25479 0.25891 0.26343 0.27502 Eigenvalues --- 0.27991 0.28954 0.29435 0.30124 0.31598 Eigenvalues --- 0.32269 0.32613 0.34083 0.34209 0.34515 Eigenvalues --- 0.34547 0.34659 0.34697 0.34885 0.35185 Eigenvalues --- 0.35409 0.35493 0.35508 0.35582 0.35643 Eigenvalues --- 0.35693 0.35809 0.35992 0.36057 0.36212 Eigenvalues --- 0.36726 0.40381 0.41184 0.41981 0.42612 Eigenvalues --- 0.43069 0.43403 0.44669 0.45721 0.46435 Eigenvalues --- 0.46697 0.46898 0.47353 0.47692 0.47758 Eigenvalues --- 0.47996 0.49384 0.49716 0.50960 0.51858 Eigenvalues --- 0.53073 0.53804 0.54642 0.56234 0.61600 Eigenvalues --- 0.64519 0.65325 1.28206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.82010759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59305991D-03 Quartic linear search produced a step of -0.47180. Iteration 1 RMS(Cart)= 0.00007892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58417 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61909 0.00000 0.00000 -0.00000 -0.00000 2.61909 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09730 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 0.00000 -0.00000 0.00001 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00001 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87458 0.00000 -0.00000 0.00001 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87820 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A25 1.94844 0.00000 -0.00000 0.00000 0.00000 1.94844 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 0.00000 1.89815 A35 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08228 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1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 -0.00000 0.00000 -0.00000 2.12142 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09895 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.000792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707104 2.595531 2 9 0 -3.549903 -0.986246 1.770208 3 9 0 -6.992738 -0.953919 -1.394667 4 8 0 -0.814904 0.232453 -1.269228 5 7 0 -2.113592 2.018084 0.699646 6 7 0 1.554228 -1.055088 0.250583 7 7 0 -1.845283 2.724880 -0.422829 8 7 0 -3.653221 3.571459 0.626036 9 7 0 8.627938 0.999039 -1.668071 10 6 0 -1.513031 -0.224070 -0.137171 11 6 0 -0.879505 -1.583714 0.285870 12 6 0 -1.361784 0.816089 1.000575 13 6 0 -2.998516 -0.432746 -0.467576 14 6 0 -0.817890 -2.562575 -0.891175 15 6 0 0.487904 -1.412396 0.896645 16 6 0 -3.943216 -0.798718 0.489571 17 6 0 -3.470740 -0.253404 -1.767724 18 6 0 2.656776 -0.986620 1.076201 19 6 0 -5.286719 -0.979870 0.211896 20 6 0 -4.810259 -0.424960 -2.099527 21 6 0 -3.197479 2.528945 1.301340 22 6 0 2.414567 -1.304173 2.384062 23 6 0 -5.696310 -0.785244 -1.097847 24 6 0 3.951393 -0.574430 0.500174 25 6 0 -2.795493 3.643941 -0.420716 26 6 0 5.149803 -0.724921 1.208810 27 6 0 3.986512 -0.017536 -0.783968 28 6 0 6.354435 -0.319927 0.656946 29 6 0 5.185937 0.388942 -1.347044 30 6 0 6.375602 0.240359 -0.625625 31 6 0 7.621245 0.659726 -1.202523 32 1 0 -1.532492 -2.000845 1.057477 33 1 0 -0.306856 1.078874 1.099831 34 1 0 -1.726900 0.428197 1.950437 35 1 0 -0.157108 -2.177693 -1.668605 36 1 0 -1.813186 -2.713662 -1.315779 37 1 0 -0.436493 -3.528726 -0.552588 38 1 0 -1.008377 1.180222 -1.368712 39 1 0 -2.756871 0.021724 -2.534261 40 1 0 -5.984101 -1.260585 0.990679 41 1 0 -5.164527 -0.283333 -3.113207 42 1 0 -3.605907 2.119153 2.213695 43 1 0 3.099175 -1.311012 3.219139 44 1 0 -2.864355 4.390466 -1.198623 45 1 0 5.151014 -1.173079 2.196209 46 1 0 3.059595 0.094123 -1.333835 47 1 0 7.278061 -0.441131 1.211252 48 1 0 5.205127 0.821867 -2.340739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447068 0.000000 3 F 8.751831 4.676600 0.000000 4 O 4.602032 4.266570 6.291967 0.000000 5 N 5.072393 3.497870 6.084819 2.958299 0.000000 6 N 2.560203 5.325988 8.704465 3.095218 4.806136 7 N 5.961601 4.635471 6.401119 2.826706 1.353329 8 N 7.156746 4.700264 5.976175 4.774623 2.188344 9 N 9.349080 12.808705 15.744659 9.482299 11.046492 10 C 3.851481 2.892724 5.669318 1.406182 2.467426 11 C 2.835114 3.113077 6.371221 2.391854 3.829769 12 C 3.662311 2.937449 6.370067 2.406598 1.449333 13 C 5.013319 2.370245 4.133391 2.419359 2.855183 14 C 3.921584 4.126943 6.400782 2.820482 5.019163 15 C 1.745602 4.153143 7.837111 3.015600 4.309848 16 C 5.232672 1.352735 3.588039 3.734036 3.365417 17 C 6.249060 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245359 9.960892 4.363455 5.650350 19 C 6.540175 2.333432 2.343548 4.864215 4.392536 20 C 7.397006 4.108331 2.353686 4.133334 4.590844 21 C 5.939781 3.563791 5.814016 4.190270 1.340830 22 C 1.715963 6.004398 10.143907 5.112459 5.863350 23 C 7.495021 3.587925 1.340626 4.989309 4.891370 24 C 3.982235 7.619187 11.113434 5.147759 6.598860 25 C 7.097412 5.177636 6.301251 4.034967 2.088926 26 C 4.707195 8.721716 12.420620 6.529545 7.780760 27 C 4.968478 8.016219 11.036018 4.832346 6.599707 28 C 6.081087 9.988956 13.518805 7.444105 8.784965 29 C 6.286960 9.376743 12.252578 6.003386 7.754107 30 C 6.760397 10.283978 13.443594 7.219256 8.773999 31 C 8.191655 11.676510 14.704055 8.447225 10.011514 32 H 2.776257 2.367983 6.076458 3.303953 4.076458 33 H 3.337223 3.902753 7.419959 2.566512 2.075225 34 H 3.340738 2.314405 6.389759 3.352059 2.059551 35 H 4.386966 4.975543 6.949712 2.530020 5.200095 36 H 4.788842 3.939983 5.470893 3.111001 5.151854 37 H 3.828923 4.642510 7.093876 3.847497 5.928563 38 H 5.213365 4.583203 6.353566 0.972417 2.490304 39 H 6.455408 4.491476 4.493676 2.327220 3.854532 40 H 6.946825 2.570651 2.607924 5.835832 5.080867 41 H 8.349690 5.191227 2.597195 4.752422 5.398387 42 H 5.817864 3.137407 5.825348 4.845626 2.128277 43 H 2.453023 6.812863 11.102316 6.152051 6.678597 44 H 8.044390 6.180046 6.756066 4.636196 3.129739 45 H 4.441316 8.713342 12.665430 7.041090 8.074510 46 H 4.896150 7.381581 10.107002 3.877506 5.882052 47 H 6.782587 10.856075 14.515835 8.491323 9.721760 48 H 7.107830 9.839700 12.362701 6.142989 8.014894 6 7 8 9 10 6 N 0.000000 7 N 5.128189 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611704 10.687259 12.755670 0.000000 10 C 3.201409 2.981325 4.423679 10.328547 0.000000 11 C 2.490732 4.472020 5.863874 10.043901 1.558509 12 C 3.544985 2.429678 3.603197 10.341648 1.548958 13 C 4.650865 3.361927 4.202176 11.775637 1.536028 14 C 3.033657 5.406669 6.925850 10.124838 2.553498 15 C 1.296962 4.929689 6.485442 8.868649 2.546495 16 C 5.508605 4.201135 4.381913 12.881042 2.574650 17 C 5.474173 3.649799 4.515857 12.163739 2.547978 18 C 1.379110 6.024190 7.797102 6.865030 4.409200 19 C 6.841470 5.096227 4.853290 14.179846 3.864428 20 C 6.813720 4.639385 4.973811 13.520320 3.842254 21 C 6.043848 2.199905 1.323092 12.288145 3.533521 22 C 2.313862 6.500633 7.980006 7.767273 4.790539 23 C 7.379796 5.254239 5.111443 14.446207 4.328700 24 C 2.457585 6.733412 8.662239 5.389542 5.512611 25 C 6.438291 1.321960 1.355227 11.791784 4.084926 26 C 3.735688 7.968349 9.812834 4.831760 6.815854 27 C 2.839510 6.454541 8.557716 4.833000 5.541297 28 C 4.873149 8.813180 10.737645 3.509157 7.908023 29 C 4.222197 7.466515 9.599592 3.510362 6.834892 30 C 5.068685 8.590513 10.641436 2.595247 7.917373 31 C 6.469992 9.720490 11.787085 1.159870 9.238563 32 H 3.327668 4.962018 5.977809 10.939024 2.141142 33 H 2.956120 2.719300 4.199479 9.354047 2.163953 34 H 3.981889 3.304717 3.917249 10.983721 2.197567 35 H 2.805744 5.332646 7.109214 9.341770 2.828508 36 H 4.067411 5.511454 6.830748 11.087169 2.770790 37 H 3.275200 6.411639 7.883471 10.193569 3.500322 38 H 3.766387 1.995263 4.085612 9.642666 1.934788 39 H 5.244088 3.549111 4.836480 11.459463 2.711751 40 H 7.577359 5.917073 5.377231 15.022866 4.726190 41 H 7.553302 5.225406 5.579015 13.927132 4.711022 42 H 6.368407 3.227686 2.152230 12.883700 3.923952 43 H 3.356290 7.348470 8.726829 7.732294 5.806780 44 H 7.160876 2.101081 2.149991 11.991454 4.924094 45 H 4.090996 8.426246 10.123766 5.633804 7.124238 46 H 2.469251 5.639916 7.809920 5.651285 4.737316 47 H 5.836274 9.794348 11.659171 3.490954 8.896553 48 H 4.854583 7.550372 9.738190 3.492779 7.147261 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526384 2.528626 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507382 2.897981 3.869876 2.494857 0.000000 16 C 3.169233 3.087477 1.393744 3.845167 4.491896 17 C 3.563913 3.640741 1.394828 3.624669 4.910498 18 C 3.672387 4.405032 5.888324 4.292728 2.217551 19 C 4.449004 4.387778 2.448856 4.867458 5.831143 20 C 4.741693 4.800293 2.438388 4.687059 6.166247 21 C 4.828887 2.528658 3.455468 6.032673 5.411100 22 C 3.915541 4.546468 6.180024 4.770696 2.436422 23 C 5.074825 5.075014 2.792774 5.196210 6.528080 24 C 4.939853 5.514870 7.018394 5.351134 3.585405 25 C 5.612366 3.474528 4.082009 6.530934 6.171117 26 C 6.159699 6.694687 8.324106 6.587888 4.722644 27 C 5.222603 5.699456 7.004508 5.437923 4.124361 28 C 7.352873 7.806962 9.420986 7.672575 5.972197 29 C 6.583872 6.968962 8.272480 6.705611 5.509127 30 C 7.536221 7.927366 9.399582 7.724848 6.301895 31 C 8.916898 9.250562 10.701073 9.038759 7.719115 32 H 1.093511 2.822675 2.633239 2.150218 2.110483 33 H 2.842504 1.091687 3.462195 4.181556 2.622852 34 H 2.745296 1.089040 2.864440 4.224427 3.066533 35 H 2.166712 4.187899 3.544137 1.090489 2.753584 36 H 2.171134 4.245987 2.706849 1.092579 3.447191 37 H 2.163872 4.705942 4.019488 1.092498 2.726469 38 H 3.223909 2.423017 2.715578 3.777944 3.753980 39 H 3.749010 3.882313 2.129818 3.624636 4.935219 40 H 5.163145 5.067394 3.424257 5.650334 6.474468 41 H 5.621934 5.709010 3.422469 5.387544 7.021658 42 H 4.986081 2.864564 3.751043 6.271510 5.564688 43 H 4.950588 5.417262 7.179488 5.814163 3.496140 44 H 6.467935 4.457619 4.880144 7.254470 7.021468 45 H 6.339178 6.913962 8.605736 6.862249 4.846724 46 H 4.577673 5.051663 6.142370 4.721111 3.722665 47 H 8.289011 8.733379 10.412808 8.629319 6.866481 48 H 7.050435 7.368089 8.507794 7.059209 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794996 0.000000 19 C 1.383806 2.782881 7.990381 0.000000 20 C 2.755882 1.390624 8.133715 2.424379 0.000000 21 C 3.505486 4.151541 6.832437 4.226535 4.784612 22 C 6.653269 7.278619 1.367481 8.008326 8.548316 23 C 2.365041 2.384272 8.633718 1.386027 1.385010 24 C 7.897801 7.767527 1.475717 9.251497 9.140423 25 C 4.677939 4.178479 7.308222 5.290183 4.840831 26 C 9.121718 9.132132 2.510229 10.487126 10.499423 27 C 8.069246 7.525558 2.483456 9.376068 8.903924 28 C 10.310135 10.120154 3.780600 11.668336 11.500416 29 C 9.387498 8.690664 3.763103 10.676164 10.057465 30 C 10.430788 9.924648 4.269819 11.755855 11.302146 31 C 11.778242 11.143850 5.705172 13.088330 12.510933 32 H 2.753038 3.846052 4.310333 3.981409 4.815998 33 H 4.137739 4.473031 3.612470 5.461309 5.725212 34 H 2.924296 4.162966 4.688562 4.204461 5.161123 35 H 4.570985 3.833128 4.107379 5.593207 4.990950 36 H 3.385754 3.000768 5.355820 4.171961 3.851605 37 H 4.564663 4.627197 4.322449 5.532250 5.581775 38 H 3.997836 2.877104 4.909802 5.046635 4.191063 39 H 3.350239 1.082998 6.584814 3.865838 2.145909 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838911 2.163362 8.900480 3.399472 1.083103 42 H 3.405929 4.636701 7.082437 4.054168 5.150423 43 H 7.570221 8.315715 2.212042 8.914952 9.572483 44 H 5.562515 4.717744 8.035595 6.057881 5.271290 45 H 9.260549 9.533793 2.740512 10.626434 10.873821 46 H 7.291182 6.553954 2.671806 8.555917 7.924036 47 H 11.250144 11.155549 4.655327 12.615968 12.533515 48 H 9.712318 8.761006 4.630356 10.947193 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881871 0.000000 23 C 4.794174 8.841907 0.000000 24 C 7.834486 2.538384 9.781426 0.000000 25 C 2.090523 7.713323 5.337689 8.010192 0.000000 26 C 8.959538 3.032864 11.088844 1.400357 9.212493 27 C 7.902076 3.763358 9.718279 1.400138 7.715826 28 C 9.988513 4.412962 12.186726 2.421562 10.029696 29 C 9.048493 4.946543 10.948248 2.421652 8.669276 30 C 10.029691 5.208991 12.124599 2.794296 9.784444 31 C 11.260910 6.620421 13.396125 4.229672 10.863940 32 H 4.832251 4.221902 4.843603 5.693701 5.970246 33 H 3.240219 3.838529 6.111542 4.607134 3.883936 34 H 2.645197 4.510088 5.149825 5.945716 4.135852 35 H 6.341677 4.878592 5.739986 4.914655 6.512275 36 H 6.020839 5.792183 4.341076 6.411269 6.495012 37 H 6.910533 4.658443 5.957322 5.393488 7.551783 38 H 3.706804 5.654386 5.090495 5.583087 3.187850 39 H 4.603491 7.258904 3.369687 7.386745 4.193927 40 H 4.714054 8.513580 2.161183 9.971230 6.017776 41 H 5.591638 9.418321 2.143918 9.810263 5.318394 42 H 1.080340 6.927792 4.875615 8.203921 3.149901 43 H 7.620437 1.079855 9.811899 2.943060 8.517465 44 H 3.134653 8.551700 5.900686 8.601775 1.080361 45 H 9.176225 2.746018 11.343089 2.161945 9.653961 46 H 7.212731 4.024184 8.803117 2.146125 6.907754 47 H 10.888820 5.076799 13.182741 3.404427 10.992162 48 H 9.315721 5.884812 11.089135 3.404744 8.698306 26 27 28 29 30 26 C 0.000000 27 C 2.413463 0.000000 28 C 1.385538 2.788321 0.000000 29 C 2.788259 1.385965 2.425667 0.000000 30 C 2.408215 2.408180 1.399769 1.399223 0.000000 31 C 3.720188 3.720907 2.454006 2.454573 1.435377 32 H 6.804700 6.146856 8.074003 7.525297 8.390099 33 H 5.748101 4.814958 6.820967 6.052601 6.952377 34 H 7.012042 6.349703 8.218321 7.659128 8.504229 35 H 6.209135 4.755886 7.159587 5.936257 7.043513 36 H 7.668888 6.417820 8.736799 7.656034 8.732628 37 H 6.493885 5.651988 7.607632 6.898623 7.785625 38 H 6.942360 5.169668 7.782336 6.244688 7.480553 39 H 8.779724 6.966942 9.660043 8.039436 9.332350 40 H 11.148915 10.203316 12.378840 11.530639 12.554979 41 H 11.191972 9.446562 12.120309 10.521569 11.816806 42 H 9.260723 8.437787 10.372126 9.642045 10.546190 43 H 2.930871 4.299456 4.259555 5.300420 5.284310 44 H 9.807632 8.157010 10.517464 8.991187 10.145370 45 H 1.084345 3.401882 2.132000 3.872437 3.385286 46 H 3.391879 1.083511 3.871772 2.146724 3.393942 47 H 2.147097 3.872290 1.083988 3.407475 2.157076 48 H 3.872326 2.147825 3.407450 1.084076 2.156335 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266275 3.314912 0.000000 34 H 9.868261 2.595269 1.778605 0.000000 35 H 8.292825 3.058509 4.276902 4.727830 0.000000 36 H 10.020032 2.493841 4.742102 4.532868 1.776047 37 H 9.104541 2.475468 4.896659 4.856699 1.774497 38 H 8.646902 4.034882 2.568289 3.478299 3.477095 39 H 10.482645 4.300055 4.508522 4.619370 3.513625 40 H 13.914135 4.513232 6.141343 4.679410 6.470449 41 H 12.962100 5.791039 6.572844 6.161498 5.545243 42 H 11.825794 4.755026 3.634090 2.541516 6.740130 43 H 6.624502 5.157615 4.669482 5.284454 5.936713 44 H 11.129521 6.907438 4.773923 5.187481 7.119746 45 H 4.583949 6.830165 6.005137 7.066130 6.642454 46 H 4.598455 5.585206 4.269129 5.814516 3.952265 47 H 2.675065 8.948865 7.736523 9.076973 8.160329 48 H 2.675715 8.056741 6.502733 8.162241 6.180832 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976537 4.813242 0.000000 39 H 3.139678 4.681547 2.399553 0.000000 40 H 4.982741 6.188868 6.023461 4.948185 0.000000 41 H 4.513174 6.280419 4.739076 2.495004 4.297511 42 H 6.247170 7.042446 4.523537 5.259578 4.309780 43 H 6.831120 5.625400 6.642786 8.316915 9.352778 44 H 7.182431 8.308158 3.712041 4.569616 6.816175 45 H 7.950317 6.657717 7.495651 9.291908 11.200524 46 H 5.623876 5.094901 4.210609 5.939490 9.435414 47 H 9.705723 8.494628 8.828933 10.721146 13.289284 48 H 7.925101 7.345272 6.299277 8.004442 11.858911 41 42 43 44 45 41 H 0.000000 42 H 6.047903 0.000000 43 H 10.461525 7.598359 0.000000 44 H 5.549849 4.165655 9.358801 0.000000 45 H 11.635804 9.355360 2.296837 10.330734 0.000000 46 H 8.422876 7.817585 4.765034 7.319156 4.294303 47 H 13.173604 11.225894 4.717138 11.490015 2.455649 48 H 10.456955 10.003007 6.316364 8.896959 4.956474 46 47 48 46 H 0.000000 47 H 4.955746 0.000000 48 H 2.479268 4.302192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192846427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771516875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. 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 3.89D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000002977 -0.000002240 2 9 0.000000449 -0.000002019 -0.000000021 3 9 -0.000000666 0.000001728 0.000000107 4 8 -0.000000465 0.000002212 0.000000821 5 7 -0.000000703 0.000000401 0.000002659 6 7 -0.000000433 -0.000000740 -0.000000814 7 7 -0.000000074 0.000000138 0.000003146 8 7 0.000000391 -0.000001419 0.000004857 9 7 -0.000000883 0.000001532 -0.000000043 10 6 -0.000000333 -0.000000241 0.000000214 11 6 0.000000163 -0.000000319 -0.000001906 12 6 0.000000183 -0.000001440 0.000000745 13 6 -0.000000055 0.000000798 0.000000390 14 6 -0.000000314 0.000001201 -0.000002346 15 6 0.000000147 -0.000000928 -0.000001794 16 6 0.000000730 -0.000000230 -0.000000716 17 6 0.000000035 0.000002210 0.000000688 18 6 0.000000907 -0.000000717 -0.000000910 19 6 -0.000000845 -0.000000195 -0.000000703 20 6 -0.000000545 0.000002297 0.000000429 21 6 0.000000151 -0.000001784 0.000003968 22 6 0.000000504 -0.000002991 -0.000002234 23 6 0.000000465 0.000001102 0.000000814 24 6 0.000000055 -0.000001015 -0.000001507 25 6 0.000000979 0.000000319 0.000004697 26 6 -0.000000353 -0.000001140 -0.000002095 27 6 -0.000000195 0.000000455 0.000000088 28 6 -0.000000126 -0.000000696 -0.000002057 29 6 0.000000048 0.000001364 -0.000000128 30 6 -0.000000387 0.000000380 -0.000000369 31 6 0.000001093 0.000001694 -0.000000978 32 1 0.000000125 -0.000001529 -0.000001669 33 1 0.000000296 -0.000001232 0.000001218 34 1 0.000000257 -0.000002069 0.000000895 35 1 -0.000000397 0.000001849 -0.000002231 36 1 -0.000000404 0.000001380 -0.000002824 37 1 -0.000000016 0.000000477 -0.000004000 38 1 -0.000000054 0.000001611 0.000001427 39 1 -0.000000560 0.000002900 0.000000546 40 1 0.000000329 -0.000001029 -0.000000288 41 1 -0.000000465 0.000003618 0.000000789 42 1 0.000000252 -0.000002504 0.000003352 43 1 0.000000576 -0.000003789 -0.000001945 44 1 -0.000000288 0.000001442 0.000005649 45 1 0.000000338 -0.000002687 -0.000001812 46 1 -0.000000364 0.000001485 -0.000000384 47 1 0.000000240 -0.000001481 -0.000001680 48 1 -0.000000303 0.000002578 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000868 RMS 0.000000232 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -1.41D-11 DEPred=-3.00D-11 R= 4.70D-01 Trust test= 4.70D-01 RLast= 2.67D-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 --- 0.00155 0.00322 0.00348 0.00546 0.00590 Eigenvalues --- 0.00754 0.00950 0.01225 0.01348 0.01495 Eigenvalues --- 0.01665 0.01822 0.01909 0.02086 0.02100 Eigenvalues --- 0.02151 0.02159 0.02164 0.02190 0.02195 Eigenvalues --- 0.02206 0.02215 0.02216 0.02219 0.02247 Eigenvalues --- 0.02254 0.02276 0.02286 0.02309 0.02450 Eigenvalues --- 0.02474 0.02508 0.02739 0.02913 0.03877 Eigenvalues --- 0.04887 0.05056 0.05305 0.05587 0.05618 Eigenvalues --- 0.05693 0.05850 0.06292 0.06506 0.06792 Eigenvalues --- 0.07665 0.08309 0.08334 0.09302 0.12685 Eigenvalues --- 0.14803 0.15022 0.15611 0.15935 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16038 0.16107 0.16149 0.16355 0.17250 Eigenvalues --- 0.17469 0.19277 0.20013 0.21942 0.22222 Eigenvalues --- 0.22714 0.22977 0.23328 0.23886 0.24050 Eigenvalues --- 0.24181 0.24754 0.24785 0.24994 0.25066 Eigenvalues --- 0.25200 0.25555 0.25882 0.26493 0.27458 Eigenvalues --- 0.27990 0.28829 0.29540 0.30787 0.31587 Eigenvalues --- 0.32339 0.33003 0.33876 0.34514 0.34529 Eigenvalues --- 0.34621 0.34665 0.34770 0.34935 0.35119 Eigenvalues --- 0.35482 0.35500 0.35521 0.35601 0.35663 Eigenvalues --- 0.35672 0.35771 0.36025 0.36076 0.36225 Eigenvalues --- 0.36553 0.40523 0.41789 0.42008 0.42694 Eigenvalues --- 0.43084 0.43416 0.44503 0.45631 0.46608 Eigenvalues --- 0.46751 0.46819 0.47474 0.47701 0.47857 Eigenvalues --- 0.48047 0.49304 0.49792 0.50480 0.51913 Eigenvalues --- 0.52958 0.53632 0.54614 0.56318 0.62007 Eigenvalues --- 0.64722 0.64992 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.47619626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55583 0.44417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.199608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707110 2.595526 2 9 0 -3.549903 -0.986251 1.770203 3 9 0 -6.992733 -0.953921 -1.394677 4 8 0 -0.814903 0.232474 -1.269219 5 7 0 -2.113604 2.018084 0.699661 6 7 0 1.554231 -1.055083 0.250583 7 7 0 -1.845295 2.724886 -0.422809 8 7 0 -3.653241 3.571447 0.626053 9 7 0 8.627946 0.999017 -1.668082 10 6 0 -1.513031 -0.224061 -0.137168 11 6 0 -0.879503 -1.583707 0.285865 12 6 0 -1.361789 0.816091 1.000585 13 6 0 -2.998515 -0.432738 -0.467576 14 6 0 -0.817889 -2.562560 -0.891187 15 6 0 0.487906 -1.412393 0.896641 16 6 0 -3.943215 -0.798717 0.489567 17 6 0 -3.470737 -0.253391 -1.767725 18 6 0 2.656780 -0.986622 1.076201 19 6 0 -5.286717 -0.979874 0.211889 20 6 0 -4.810255 -0.424951 -2.099530 21 6 0 -3.197497 2.528933 1.301355 22 6 0 2.414571 -1.304186 2.384058 23 6 0 -5.696307 -0.785243 -1.097854 24 6 0 3.951397 -0.574435 0.500172 25 6 0 -2.795508 3.643943 -0.420693 26 6 0 5.149800 -0.724868 1.208832 27 6 0 3.986525 -0.017598 -0.783994 28 6 0 6.354433 -0.319879 0.656965 29 6 0 5.185951 0.388875 -1.347073 30 6 0 6.375608 0.240346 -0.625631 31 6 0 7.621252 0.659709 -1.202532 32 1 0 -1.532489 -2.000845 1.057469 33 1 0 -0.306863 1.078882 1.099841 34 1 0 -1.726903 0.428193 1.950445 35 1 0 -0.157113 -2.177668 -1.668617 36 1 0 -1.813185 -2.713650 -1.315788 37 1 0 -0.436483 -3.528711 -0.552609 38 1 0 -1.008376 1.180244 -1.368695 39 1 0 -2.756869 0.021743 -2.534260 40 1 0 -5.984098 -1.260594 0.990670 41 1 0 -5.164522 -0.283320 -3.113210 42 1 0 -3.605927 2.119133 2.213705 43 1 0 3.099178 -1.311037 3.219135 44 1 0 -2.864373 4.390472 -1.198596 45 1 0 5.151007 -1.172976 2.196254 46 1 0 3.059614 0.094020 -1.333879 47 1 0 7.278053 -0.441040 1.211291 48 1 0 5.205147 0.821755 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602032 4.266568 6.291968 0.000000 5 N 5.072397 3.497863 6.084815 2.958296 0.000000 6 N 2.560201 5.325990 8.704465 3.095221 4.806145 7 N 5.961603 4.635465 6.401115 2.826700 1.353329 8 N 7.156750 4.700253 5.976162 4.774617 2.188342 9 N 9.349084 12.808712 15.744660 9.482303 11.046519 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113077 6.371220 2.391855 3.829769 12 C 3.662315 2.937446 6.370067 2.406596 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855177 14 C 3.921584 4.126942 6.400776 2.820485 5.019161 15 C 1.745602 4.153145 7.837110 3.015601 4.309852 16 C 5.232674 1.352736 3.588039 3.734035 3.365410 17 C 6.249060 3.613902 3.610313 2.745547 3.617928 18 C 2.534771 6.245363 9.960894 4.363459 5.650362 19 C 6.540176 2.333433 2.343548 4.864215 4.392530 20 C 7.397006 4.108330 2.353686 4.133335 4.590841 21 C 5.939786 3.563780 5.814007 4.190266 1.340830 22 C 1.715963 6.004402 10.143909 5.112461 5.863363 23 C 7.495021 3.587925 1.340626 4.989310 4.891366 24 C 3.982236 7.619191 11.113436 5.147763 6.598877 25 C 7.097414 5.177629 6.301246 4.034962 2.088925 26 C 4.707195 8.721714 12.420621 6.529542 7.780750 27 C 4.968480 8.016231 11.036020 4.832359 6.599758 28 C 6.081088 9.988955 13.518806 7.444103 8.784961 29 C 6.286962 9.376755 12.252580 6.003397 7.754156 30 C 6.760400 10.283985 13.443596 7.219261 8.774022 31 C 8.191658 11.676517 14.704057 8.447230 10.011540 32 H 2.776257 2.367984 6.076458 3.303955 4.076458 33 H 3.337230 3.902752 7.419958 2.566507 2.075225 34 H 3.340740 2.314405 6.389761 3.352058 2.059551 35 H 4.386971 4.975539 6.949699 2.530018 5.200090 36 H 4.788841 3.939979 5.470886 3.111010 5.151853 37 H 3.828924 4.642515 7.093874 3.847499 5.928562 38 H 5.213364 4.583203 6.353571 0.972417 2.490302 39 H 6.455408 4.491476 4.493675 2.327222 3.854531 40 H 6.946825 2.570650 2.607925 5.835832 5.080861 41 H 8.349689 5.191227 2.597194 4.752423 5.398384 42 H 5.817870 3.137394 5.825336 4.845622 2.128278 43 H 2.453022 6.812868 11.102318 6.152055 6.678614 44 H 8.044393 6.180039 6.756060 4.636191 3.129739 45 H 4.441315 8.713336 12.665433 7.041085 8.074479 46 H 4.896153 7.381601 10.107006 3.877529 5.882133 47 H 6.782587 10.856070 14.515835 8.491318 9.721742 48 H 7.107833 9.839716 12.362703 6.143005 8.014963 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687286 12.755705 0.000000 10 C 3.201412 2.981321 4.423674 10.328554 0.000000 11 C 2.490732 4.472018 5.863870 10.043901 1.558509 12 C 3.544992 2.429676 3.603195 10.341666 1.548958 13 C 4.650866 3.361921 4.202165 11.775641 1.536027 14 C 3.033657 5.406665 6.925842 10.124830 2.553497 15 C 1.296962 4.929691 6.485444 8.868650 2.546496 16 C 5.508606 4.201128 4.381900 12.881047 2.574649 17 C 5.474174 3.649794 4.515847 12.163741 2.547978 18 C 1.379111 6.024201 7.797114 6.865032 4.409205 19 C 6.841471 5.096222 4.853277 14.179850 3.864428 20 C 6.813719 4.639381 4.973800 13.520320 3.842253 21 C 6.043857 2.199906 1.323092 12.288177 3.533517 22 C 2.313861 6.500644 7.980020 7.767279 4.790543 23 C 7.379796 5.254235 5.111431 14.446209 4.328700 24 C 2.457585 6.733427 8.662258 5.389544 5.512616 25 C 6.438298 1.321959 1.355227 11.791815 4.084922 26 C 3.735693 7.968337 9.812823 4.831761 6.815852 27 C 2.839503 6.454595 8.557775 4.833002 5.541311 28 C 4.873153 8.813175 10.737641 3.509158 7.908023 29 C 4.222192 7.466567 9.599652 3.510363 6.834905 30 C 5.068685 8.590537 10.641465 2.595248 7.917380 31 C 6.469992 9.720516 11.787118 1.159870 9.238570 32 H 3.327667 4.962016 5.977805 10.939024 2.141144 33 H 2.956131 2.719295 4.199477 9.354068 2.163953 34 H 3.981894 3.304716 3.917249 10.983737 2.197567 35 H 2.805748 5.332639 7.109202 9.341765 2.828504 36 H 4.067414 5.511453 6.830739 11.087165 2.770793 37 H 3.275194 6.411636 7.883465 10.193550 3.500323 38 H 3.766391 1.995258 4.085608 9.642674 1.934789 39 H 5.244090 3.549109 4.836472 11.459464 2.711753 40 H 7.577359 5.917066 5.377217 15.022871 4.726189 41 H 7.553301 5.225403 5.579005 13.927130 4.711022 42 H 6.368416 3.227688 2.152230 12.883733 3.923948 43 H 3.356289 7.348485 8.726849 7.732304 5.806785 44 H 7.160883 2.101082 2.149991 11.991487 4.924091 45 H 4.091006 8.426212 10.123728 5.633804 7.124233 46 H 2.469238 5.640003 7.810010 5.651286 4.737338 47 H 5.836279 9.794327 11.659149 3.490955 8.896548 48 H 4.854575 7.550448 9.738274 3.492779 7.147278 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910231 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845164 4.491897 17 C 3.563911 3.640741 1.394828 3.624663 4.910497 18 C 3.672389 4.405041 5.888327 4.292729 2.217552 19 C 4.449003 4.387778 2.448857 4.867453 5.831143 20 C 4.741691 4.800293 2.438388 4.687051 6.166246 21 C 4.828884 2.528658 3.455460 6.032667 5.411103 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075013 2.792775 5.196203 6.528079 24 C 4.939854 5.514882 7.018397 5.351132 3.585406 25 C 5.612364 3.474526 4.082002 6.530929 6.171119 26 C 6.159705 6.694678 8.324105 6.587905 4.722648 27 C 5.222597 5.699493 7.004516 5.437896 4.124357 28 C 7.352878 7.806958 9.420986 7.672587 5.972200 29 C 6.583866 6.968996 8.272487 6.705587 5.509124 30 C 7.536221 7.927382 9.399586 7.724843 6.301896 31 C 8.916898 9.250579 10.701077 9.038753 7.719117 32 H 1.093512 2.822676 2.633240 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181559 2.622860 34 H 2.745297 1.089040 2.864441 4.224427 3.066535 35 H 2.166711 4.187897 3.544129 1.090488 2.753587 36 H 2.171135 4.245988 2.706849 1.092579 3.447192 37 H 2.163873 4.705944 4.019489 1.092498 2.726467 38 H 3.223911 2.423014 2.715581 3.777947 3.753981 39 H 3.749010 3.882314 2.129819 3.624632 4.935219 40 H 5.163143 5.067392 3.424257 5.650329 6.474467 41 H 5.621931 5.709010 3.422469 5.387536 7.021656 42 H 4.986078 2.864565 3.751035 6.271504 5.564692 43 H 4.950588 5.417275 7.179492 5.814161 3.496140 44 H 6.467932 4.457618 4.880138 7.254465 7.021470 45 H 6.339190 6.913937 8.605733 6.862284 4.846733 46 H 4.577661 5.051724 6.142384 4.721062 3.722658 47 H 8.289018 8.733364 10.412805 8.629341 6.866486 48 H 7.050426 7.368137 8.507804 7.059170 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794999 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133717 2.424379 0.000000 21 C 3.505474 4.151534 6.832450 4.226524 4.784604 22 C 6.653272 7.278621 1.367481 8.008329 8.548317 23 C 2.365040 2.384272 8.633720 1.386027 1.385010 24 C 7.897804 7.767529 1.475717 9.251500 9.140423 25 C 4.677931 4.178474 7.308233 5.290177 4.840827 26 C 9.121716 9.132132 2.510230 10.487126 10.499423 27 C 8.069255 7.525562 2.483456 9.376075 8.903926 28 C 10.310134 10.120154 3.780601 11.668337 11.500416 29 C 9.387507 8.690668 3.763104 10.676171 10.057467 30 C 10.430792 9.924650 4.269820 11.755859 11.302147 31 C 11.778247 11.143851 5.705174 13.088334 12.510933 32 H 2.753039 3.846052 4.310334 3.981409 4.815997 33 H 4.137737 4.473029 3.612484 5.461308 5.725210 34 H 2.924297 4.162968 4.688569 4.204463 5.161125 35 H 4.570977 3.833115 4.107385 5.593198 4.990935 36 H 3.385749 3.000766 5.355822 4.171954 3.851599 37 H 4.564665 4.627194 4.322443 5.532251 5.581771 38 H 3.997837 2.877109 4.909806 5.046638 4.191068 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838910 2.163362 8.900481 3.399471 1.083103 42 H 3.405916 4.636694 7.082452 4.054154 5.150414 43 H 7.570225 8.315718 2.212042 8.914956 9.572485 44 H 5.562507 4.717738 8.035606 6.057874 5.271285 45 H 9.260546 9.533794 2.740513 10.626433 10.873823 46 H 7.291196 6.553961 2.671806 8.555927 7.924039 47 H 11.250141 11.155547 4.655327 12.615966 12.533514 48 H 9.712329 8.761010 4.630356 10.947202 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794165 8.841908 0.000000 24 C 7.834505 2.538385 9.781427 0.000000 25 C 2.090525 7.713335 5.337684 8.010208 0.000000 26 C 8.959528 3.032861 11.088844 1.400356 9.212480 27 C 7.902131 3.763364 9.718283 1.400137 7.715883 28 C 9.988510 4.412962 12.186726 2.421563 10.029689 29 C 9.048547 4.946548 10.948251 2.421653 8.669333 30 C 10.029718 5.208995 12.124601 2.794298 9.784470 31 C 11.260940 6.620426 13.396127 4.229675 10.863969 32 H 4.832248 4.221902 4.843602 5.693701 5.970244 33 H 3.240219 3.838544 6.111541 4.607150 3.883931 34 H 2.645198 4.510095 5.149827 5.945725 4.135851 35 H 6.341669 4.878596 5.739973 4.914657 6.512266 36 H 6.020833 5.792182 4.341069 6.411268 6.495009 37 H 6.910530 4.658437 5.957319 5.393477 7.551780 38 H 3.706802 5.654389 5.090500 5.583091 3.187846 39 H 4.603487 7.258906 3.369686 7.386747 4.193923 40 H 4.714042 8.513582 2.161183 9.971232 6.017769 41 H 5.591631 9.418321 2.143918 9.810263 5.318390 42 H 1.080340 6.927808 4.875603 8.203941 3.149902 43 H 7.620457 1.079855 9.811901 2.943064 8.517482 44 H 3.134654 8.551712 5.900681 8.601792 1.080361 45 H 9.176191 2.746010 11.343090 2.161945 9.653923 46 H 7.212814 4.024192 8.803122 2.146125 6.907844 47 H 10.888801 5.076796 13.182740 3.404427 10.992137 48 H 9.315797 5.884819 11.089139 3.404744 8.698390 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385965 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454007 2.454574 1.435377 32 H 6.804705 6.146851 8.074007 7.525292 8.390099 33 H 5.748092 4.815006 6.820963 6.052644 6.952396 34 H 7.012031 6.349736 8.218315 7.659159 8.504243 35 H 6.209159 4.755859 7.159605 5.936233 7.043512 36 H 7.668906 6.417799 8.736812 7.656014 8.732626 37 H 6.493902 5.651942 7.607642 6.898581 7.785609 38 H 6.942350 5.169694 7.782328 6.244711 7.480560 39 H 8.779725 6.966946 9.660044 8.039439 9.332351 40 H 11.148914 10.203323 12.378840 11.530646 12.554983 41 H 11.191972 9.446561 12.120309 10.521567 11.816805 42 H 9.260716 8.437840 10.372126 9.642098 10.546218 43 H 2.930864 4.299467 4.259554 5.300432 5.284318 44 H 9.807618 8.157069 10.517457 8.991248 10.145397 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871771 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266295 3.314916 0.000000 34 H 9.868276 2.595270 1.778606 0.000000 35 H 8.292822 3.058508 4.276904 4.727829 0.000000 36 H 10.020029 2.493838 4.742106 4.532869 1.776047 37 H 9.104524 2.475471 4.896663 4.856702 1.774497 38 H 8.646910 4.034884 2.568281 3.478298 3.477093 39 H 10.482647 4.300056 4.508521 4.619373 3.513613 40 H 13.914139 4.513231 6.141341 4.679411 6.470440 41 H 12.962099 5.791038 6.572842 6.161500 5.545228 42 H 11.825825 4.755023 3.634094 2.541518 6.740122 43 H 6.624511 5.157613 4.669500 5.284463 5.936716 44 H 11.129553 6.907436 4.773919 5.187481 7.119737 45 H 4.583949 6.830177 6.005108 7.066103 6.642497 46 H 4.598456 5.585196 4.269205 5.814568 3.952208 47 H 2.675066 8.948871 7.736506 9.076957 8.160357 48 H 2.675714 8.056733 6.502790 8.162284 6.180791 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813244 0.000000 39 H 3.139679 4.681544 2.399560 0.000000 40 H 4.982734 6.188869 6.023463 4.948185 0.000000 41 H 4.513168 6.280413 4.739082 2.495003 4.297511 42 H 6.247162 7.042443 4.523536 5.259573 4.309764 43 H 6.831117 5.625391 6.642791 8.316919 9.352781 44 H 7.182429 8.308154 3.712038 4.569612 6.816167 45 H 7.950351 6.657761 7.495632 9.291911 11.200521 46 H 5.623834 5.094827 4.210657 5.939495 9.435425 47 H 9.705745 8.494652 8.828918 10.721146 13.289281 48 H 7.925067 7.345210 6.299312 8.004445 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047894 0.000000 43 H 10.461526 7.598380 0.000000 44 H 5.549844 4.165655 9.358819 0.000000 45 H 11.635808 9.355329 2.296813 10.330696 0.000000 46 H 8.422874 7.817664 4.765049 7.319250 4.294303 47 H 13.173604 11.225878 4.717131 11.489990 2.455648 48 H 10.456952 10.003080 6.316379 8.897049 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191054129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769724499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003293 -0.000002211 2 9 0.000000293 -0.000001972 -0.000000248 3 9 -0.000000429 0.000001679 0.000000193 4 8 -0.000000217 0.000001578 0.000000555 5 7 -0.000000066 -0.000000480 0.000002814 6 7 -0.000000127 -0.000000599 -0.000001167 7 7 0.000000174 0.000000700 0.000003825 8 7 0.000000454 -0.000000547 0.000005125 9 7 -0.000000557 0.000001689 -0.000000185 10 6 -0.000000206 -0.000000031 0.000000224 11 6 0.000000040 -0.000000231 -0.000001716 12 6 0.000000254 -0.000001332 0.000001129 13 6 -0.000000018 0.000000611 -0.000000020 14 6 -0.000000199 0.000001000 -0.000002586 15 6 0.000000191 -0.000000779 -0.000001511 16 6 0.000000253 -0.000000504 -0.000000231 17 6 -0.000000128 0.000002140 0.000000619 18 6 0.000000316 -0.000001269 -0.000001423 19 6 -0.000000249 -0.000000194 -0.000000234 20 6 -0.000000499 0.000002357 0.000000460 21 6 0.000000169 -0.000001698 0.000003338 22 6 0.000000358 -0.000002602 -0.000001804 23 6 0.000000106 0.000001302 0.000000331 24 6 0.000000175 -0.000000828 -0.000001289 25 6 -0.000000196 0.000000048 0.000004398 26 6 0.000000107 -0.000001357 -0.000001795 27 6 -0.000000137 0.000000796 -0.000000539 28 6 -0.000000060 -0.000000869 -0.000001535 29 6 -0.000000158 0.000001378 -0.000000252 30 6 -0.000000236 0.000000584 -0.000000687 31 6 0.000000340 0.000001351 -0.000000637 32 1 0.000000217 -0.000001285 -0.000001830 33 1 0.000000265 -0.000001346 0.000001325 34 1 0.000000308 -0.000002104 0.000000877 35 1 -0.000000345 0.000001869 -0.000002325 36 1 -0.000000293 0.000001450 -0.000002719 37 1 -0.000000098 0.000000568 -0.000003925 38 1 -0.000000291 0.000001540 0.000001572 39 1 -0.000000433 0.000002939 0.000000590 40 1 0.000000220 -0.000001060 -0.000000272 41 1 -0.000000513 0.000003610 0.000000713 42 1 0.000000397 -0.000002421 0.000003200 43 1 0.000000563 -0.000003727 -0.000001915 44 1 -0.000000195 0.000001443 0.000005667 45 1 0.000000377 -0.000002653 -0.000002032 46 1 -0.000000258 0.000001478 -0.000000343 47 1 0.000000234 -0.000001538 -0.000001666 48 1 -0.000000380 0.000002606 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005667 RMS 0.000001553 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 0.000000073 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= -5.46D-11 DEPred=-5.20D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.26D-04 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 --- 0.00172 0.00318 0.00360 0.00514 0.00578 Eigenvalues --- 0.00749 0.00958 0.01207 0.01368 0.01498 Eigenvalues --- 0.01649 0.01825 0.01915 0.02086 0.02100 Eigenvalues --- 0.02151 0.02158 0.02165 0.02191 0.02195 Eigenvalues --- 0.02207 0.02213 0.02216 0.02224 0.02247 Eigenvalues --- 0.02256 0.02276 0.02287 0.02308 0.02466 Eigenvalues --- 0.02471 0.02510 0.02707 0.02899 0.03878 Eigenvalues --- 0.04907 0.05052 0.05344 0.05589 0.05618 Eigenvalues --- 0.05694 0.05915 0.06397 0.06503 0.06771 Eigenvalues --- 0.07646 0.08303 0.08365 0.09298 0.12611 Eigenvalues --- 0.14797 0.14995 0.15667 0.15925 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16040 0.16090 0.16191 0.16322 0.17202 Eigenvalues --- 0.17416 0.19220 0.19993 0.21941 0.22275 Eigenvalues --- 0.22720 0.23045 0.23395 0.24002 0.24028 Eigenvalues --- 0.24150 0.24750 0.24780 0.24982 0.25040 Eigenvalues --- 0.25201 0.25412 0.25891 0.26561 0.27438 Eigenvalues --- 0.27967 0.28890 0.29473 0.30618 0.31651 Eigenvalues --- 0.32330 0.32903 0.33674 0.34514 0.34531 Eigenvalues --- 0.34594 0.34667 0.34775 0.34899 0.35093 Eigenvalues --- 0.35455 0.35491 0.35517 0.35585 0.35658 Eigenvalues --- 0.35695 0.35752 0.36005 0.36086 0.36262 Eigenvalues --- 0.36437 0.40526 0.41575 0.41972 0.42703 Eigenvalues --- 0.43013 0.43427 0.44650 0.45623 0.46536 Eigenvalues --- 0.46766 0.46806 0.47550 0.47703 0.47907 Eigenvalues --- 0.48012 0.49149 0.49808 0.49990 0.51868 Eigenvalues --- 0.52825 0.53646 0.54756 0.56338 0.61528 Eigenvalues --- 0.64933 0.65332 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.43021898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71632129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.129328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707124 2.595524 2 9 0 -3.549901 -0.986233 1.770209 3 9 0 -6.992735 -0.953920 -1.394668 4 8 0 -0.814905 0.232470 -1.269225 5 7 0 -2.113600 2.018087 0.699655 6 7 0 1.554231 -1.055083 0.250584 7 7 0 -1.845295 2.724887 -0.422818 8 7 0 -3.653245 3.571443 0.626043 9 7 0 8.627945 0.999027 -1.668074 10 6 0 -1.513030 -0.224060 -0.137170 11 6 0 -0.879503 -1.583706 0.285865 12 6 0 -1.361783 0.816095 1.000579 13 6 0 -2.998515 -0.432737 -0.467574 14 6 0 -0.817889 -2.562562 -0.891184 15 6 0 0.487906 -1.412393 0.896642 16 6 0 -3.943214 -0.798708 0.489571 17 6 0 -3.470738 -0.253398 -1.767724 18 6 0 2.656780 -0.986625 1.076201 19 6 0 -5.286717 -0.979864 0.211896 20 6 0 -4.810256 -0.424959 -2.099527 21 6 0 -3.197495 2.528933 1.301347 22 6 0 2.414572 -1.304193 2.384058 23 6 0 -5.696307 -0.785243 -1.097847 24 6 0 3.951397 -0.574436 0.500174 25 6 0 -2.795517 3.643936 -0.420708 26 6 0 5.149803 -0.724892 1.208824 27 6 0 3.986522 -0.017575 -0.783982 28 6 0 6.354436 -0.319900 0.656959 29 6 0 5.185948 0.388902 -1.347058 30 6 0 6.375608 0.240351 -0.625626 31 6 0 7.621252 0.659716 -1.202526 32 1 0 -1.532490 -2.000842 1.057470 33 1 0 -0.306856 1.078886 1.099828 34 1 0 -1.726893 0.428202 1.950442 35 1 0 -0.157114 -2.177671 -1.668616 36 1 0 -1.813185 -2.713655 -1.315784 37 1 0 -0.436481 -3.528712 -0.552604 38 1 0 -1.008383 1.180238 -1.368707 39 1 0 -2.756870 0.021731 -2.534262 40 1 0 -5.984098 -1.260578 0.990680 41 1 0 -5.164523 -0.283334 -3.113208 42 1 0 -3.605920 2.119136 2.213701 43 1 0 3.099179 -1.311046 3.219135 44 1 0 -2.864387 4.390461 -1.198614 45 1 0 5.151012 -1.173019 2.196237 46 1 0 3.059609 0.094061 -1.333859 47 1 0 7.278058 -0.441079 1.211277 48 1 0 5.205141 0.821802 -2.340764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602040 4.266568 6.291966 0.000000 5 N 5.072411 3.497855 6.084815 2.958297 0.000000 6 N 2.560201 5.325989 8.704465 3.095224 4.806144 7 N 5.961619 4.635457 6.401112 2.826703 1.353329 8 N 7.156763 4.700235 5.976151 4.774616 2.188342 9 N 9.349084 12.808707 15.744662 9.482305 11.046511 10 C 3.851488 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113081 6.371218 2.391856 3.829769 12 C 3.662327 2.937444 6.370069 2.406596 1.449333 13 C 5.013323 2.370245 4.133392 2.419358 2.855177 14 C 3.921579 4.126950 6.400777 2.820484 5.019162 15 C 1.745602 4.153145 7.837109 3.015604 4.309853 16 C 5.232676 1.352736 3.588039 3.734034 3.365406 17 C 6.249062 3.613901 3.610313 2.745545 3.617931 18 C 2.534771 6.245362 9.960894 4.363464 5.650364 19 C 6.540177 2.333433 2.343548 4.864214 4.392527 20 C 7.397006 4.108330 2.353686 4.133333 4.590844 21 C 5.939797 3.563765 5.814002 4.190265 1.340830 22 C 1.715963 6.004402 10.143908 5.112468 5.863369 23 C 7.495021 3.587925 1.340626 4.989309 4.891367 24 C 3.982236 7.619189 11.113436 5.147767 6.598876 25 C 7.097430 5.177613 6.301231 4.034960 2.088925 26 C 4.707195 8.721714 12.420621 6.529549 7.780758 27 C 4.968479 8.016225 11.036021 4.832358 6.599741 28 C 6.081088 9.988955 13.518806 7.444108 8.784967 29 C 6.286962 9.376748 12.252581 6.003396 7.754139 30 C 6.760400 10.283981 13.443597 7.219263 8.774016 31 C 8.191658 11.676513 14.704059 8.447232 10.011533 32 H 2.776256 2.367990 6.076455 3.303955 4.076459 33 H 3.337249 3.902751 7.419959 2.566505 2.075225 34 H 3.340749 2.314405 6.389767 3.352057 2.059551 35 H 4.386967 4.975545 6.949700 2.530016 5.200090 36 H 4.788836 3.939990 5.470888 3.111010 5.151856 37 H 3.828912 4.642525 7.093876 3.847498 5.928563 38 H 5.213379 4.583198 6.353564 0.972417 2.490304 39 H 6.455410 4.491476 4.493675 2.327221 3.854536 40 H 6.946826 2.570651 2.607925 5.835831 5.080856 41 H 8.349689 5.191227 2.597195 4.752421 5.398388 42 H 5.817878 3.137378 5.825334 4.845621 2.128278 43 H 2.453022 6.812867 11.102317 6.152062 6.678620 44 H 8.044410 6.180023 6.756042 4.636189 3.129738 45 H 4.441316 8.713339 12.665433 7.041093 8.074497 46 H 4.896152 7.381592 10.107006 3.877524 5.882103 47 H 6.782588 10.856071 14.515835 8.491325 9.721753 48 H 7.107832 9.839708 12.362704 6.143001 8.014937 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687283 12.755702 0.000000 10 C 3.201412 2.981322 4.423671 10.328552 0.000000 11 C 2.490732 4.472020 5.863867 10.043902 1.558510 12 C 3.544988 2.429676 3.603195 10.341656 1.548958 13 C 4.650866 3.361919 4.202157 11.775641 1.536027 14 C 3.033658 5.406667 6.925839 10.124834 2.553498 15 C 1.296962 4.929694 6.485444 8.868650 2.546497 16 C 5.508606 4.201123 4.381887 12.881045 2.574649 17 C 5.474173 3.649796 4.515843 12.163742 2.547977 18 C 1.379111 6.024207 7.797118 6.865032 4.409206 19 C 6.841471 5.096217 4.853262 14.179849 3.864428 20 C 6.813719 4.639382 4.973795 13.520323 3.842253 21 C 6.043854 2.199906 1.323092 12.288169 3.533515 22 C 2.313861 6.500654 7.980028 7.767278 4.790546 23 C 7.379796 5.254233 5.111420 14.446210 4.328699 24 C 2.457585 6.733431 8.662260 5.389544 5.512616 25 C 6.438300 1.321959 1.355227 11.791817 4.084918 26 C 3.735691 7.968351 9.812837 4.831761 6.815854 27 C 2.839505 6.454582 8.557761 4.833002 5.541306 28 C 4.873152 8.813186 10.737653 3.509158 7.908024 29 C 4.222194 7.466554 9.599637 3.510363 6.834900 30 C 5.068685 8.590536 10.641464 2.595248 7.917378 31 C 6.469993 9.720514 11.787116 1.159870 9.238569 32 H 3.327667 4.962017 5.977800 10.939024 2.141144 33 H 2.956126 2.719295 4.199480 9.354055 2.163952 34 H 3.981887 3.304716 3.917248 10.983723 2.197568 35 H 2.805750 5.332639 7.109199 9.341770 2.828503 36 H 4.067414 5.511456 6.830737 11.087169 2.770795 37 H 3.275193 6.411637 7.883463 10.193553 3.500324 38 H 3.766397 1.995261 4.085607 9.642680 1.934789 39 H 5.244090 3.549114 4.836473 11.459468 2.711752 40 H 7.577359 5.917060 5.377199 15.022869 4.726189 41 H 7.553300 5.225405 5.579002 13.927133 4.711021 42 H 6.368410 3.227688 2.152230 12.883722 3.923946 43 H 3.356289 7.348497 8.726858 7.732303 5.806788 44 H 7.160887 2.101082 2.149991 11.991494 4.924087 45 H 4.091004 8.426235 10.123753 5.633805 7.124238 46 H 2.469242 5.639975 7.809981 5.651286 4.737330 47 H 5.836277 9.794344 11.659169 3.490955 8.896552 48 H 4.854578 7.550424 9.738248 3.492779 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169234 3.087475 1.393743 3.845169 4.491897 17 C 3.563909 3.640742 1.394828 3.624662 4.910496 18 C 3.672389 4.405040 5.888327 4.292727 2.217552 19 C 4.449003 4.387778 2.448857 4.867458 5.831143 20 C 4.741688 4.800295 2.438388 4.687050 6.166244 21 C 4.828881 2.528658 3.455454 6.032665 5.411101 22 C 3.915542 4.546481 6.180028 4.770692 2.436423 23 C 5.074821 5.075015 2.792775 5.196205 6.528077 24 C 4.939854 5.514877 7.018397 5.351132 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159703 6.694682 8.324106 6.587899 4.722648 27 C 5.222599 5.699477 7.004514 5.437906 4.124358 28 C 7.352876 7.806959 9.420987 7.672583 5.972200 29 C 6.583868 6.968980 8.272485 6.705596 5.509125 30 C 7.536222 7.927374 9.399585 7.724845 6.301897 31 C 8.916899 9.250570 10.701077 9.038756 7.719117 32 H 1.093512 2.822679 2.633238 2.150217 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745298 1.089039 2.864445 4.224428 3.066532 35 H 2.166711 4.187895 3.544130 1.090488 2.753588 36 H 2.171135 4.245991 2.706853 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715576 3.777946 3.753987 39 H 3.749006 3.882316 2.129819 3.624627 4.935218 40 H 5.163145 5.067392 3.424257 5.650335 6.474467 41 H 5.621927 5.709012 3.422469 5.387532 7.021654 42 H 4.986075 2.864564 3.751031 6.271501 5.564688 43 H 4.950588 5.417279 7.179493 5.814158 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021473 45 H 6.339187 6.913948 8.605736 6.862272 4.846732 46 H 4.577665 5.051697 6.142379 4.721080 3.722660 47 H 8.289016 8.733369 10.412807 8.629333 6.866485 48 H 7.050428 7.368114 8.507801 7.059185 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794999 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133717 2.424379 0.000000 21 C 3.505464 4.151533 6.832450 4.226513 4.784603 22 C 6.653272 7.278621 1.367481 8.008328 8.548317 23 C 2.365040 2.384272 8.633720 1.386027 1.385010 24 C 7.897803 7.767530 1.475717 9.251499 9.140424 25 C 4.677916 4.178466 7.308240 5.290160 4.840817 26 C 9.121717 9.132134 2.510230 10.487126 10.499424 27 C 8.069252 7.525562 2.483456 9.376073 8.903928 28 C 10.310134 10.120156 3.780601 11.668337 11.500417 29 C 9.387504 8.690668 3.763104 10.676168 10.057468 30 C 10.430791 9.924651 4.269820 11.755858 11.302149 31 C 11.778245 11.143853 5.705174 13.088333 12.510936 32 H 2.753039 3.846048 4.310333 3.981408 4.815993 33 H 4.137737 4.473028 3.612483 5.461309 5.725210 34 H 2.924300 4.162972 4.688563 4.204467 5.161130 35 H 4.570981 3.833113 4.107385 5.593201 4.990933 36 H 3.385757 3.000766 5.355821 4.171961 3.851599 37 H 4.564671 4.627193 4.322439 5.532257 5.581770 38 H 3.997832 2.877103 4.909816 5.046632 4.191062 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405907 4.636694 7.082448 4.054147 5.150415 43 H 7.570225 8.315719 2.212042 8.914955 9.572485 44 H 5.562492 4.717729 8.035616 6.057856 5.271273 45 H 9.260548 9.533795 2.740513 10.626434 10.873823 46 H 7.291191 6.553960 2.671806 8.555924 7.924039 47 H 11.250142 11.155549 4.655327 12.615967 12.533515 48 H 9.712325 8.761010 4.630356 10.947199 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834503 2.538385 9.781427 0.000000 25 C 2.090524 7.713346 5.337670 8.010214 0.000000 26 C 8.959537 3.032862 11.088845 1.400356 9.212499 27 C 7.902114 3.763362 9.718282 1.400137 7.715872 28 C 9.988517 4.412962 12.186727 2.421563 10.029706 29 C 9.048530 4.946547 10.948251 2.421653 8.669322 30 C 10.029712 5.208994 12.124602 2.794298 9.784473 31 C 11.260934 6.620426 13.396128 4.229675 10.863972 32 H 4.832244 4.221901 4.843599 5.693701 5.970240 33 H 3.240222 3.838551 6.111541 4.607145 3.883934 34 H 2.645197 4.510093 5.149832 5.945716 4.135850 35 H 6.341666 4.878596 5.739974 4.914659 6.512261 36 H 6.020832 5.792180 4.341072 6.411269 6.495005 37 H 6.910528 4.658430 5.957322 5.393474 7.551776 38 H 3.706802 5.654402 5.090493 5.583101 3.187845 39 H 4.603489 7.258908 3.369686 7.386749 4.193920 40 H 4.714029 8.513581 2.161183 9.971231 6.017751 41 H 5.591632 9.418321 2.143918 9.810264 5.318383 42 H 1.080340 6.927808 4.875601 8.203935 3.149902 43 H 7.620462 1.079855 9.811900 2.943063 8.517496 44 H 3.134653 8.551726 5.900664 8.601802 1.080361 45 H 9.176211 2.746013 11.343090 2.161945 9.653951 46 H 7.212784 4.024189 8.803121 2.146125 6.907818 47 H 10.888814 5.076798 13.182741 3.404427 10.992162 48 H 9.315769 5.884817 11.089139 3.404744 8.698367 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804704 6.146852 8.074006 7.525293 8.390100 33 H 5.748097 4.814983 6.820964 6.052622 6.952385 34 H 7.012030 6.349717 8.218311 7.659140 8.504230 35 H 6.209154 4.755871 7.159601 5.936245 7.043515 36 H 7.668900 6.417809 8.736808 7.656024 8.732629 37 H 6.493890 5.651953 7.607633 6.898592 7.785610 38 H 6.942365 5.169694 7.782341 6.244711 7.480567 39 H 8.779727 6.966948 9.660046 8.039441 9.332354 40 H 11.148914 10.203320 12.378840 11.530643 12.554982 41 H 11.191973 9.446563 12.120310 10.521570 11.816807 42 H 9.260721 8.437820 10.372128 9.642077 10.546209 43 H 2.930867 4.299464 4.259556 5.300429 5.284317 44 H 9.807641 8.157062 10.517478 8.991240 10.145405 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266283 3.314921 0.000000 34 H 9.868263 2.595274 1.778606 0.000000 35 H 8.292827 3.058508 4.276899 4.727828 0.000000 36 H 10.020033 2.493838 4.742107 4.532873 1.776047 37 H 9.104526 2.475472 4.896661 4.856703 1.774497 38 H 8.646916 4.034885 2.568283 3.478299 3.477091 39 H 10.482650 4.300052 4.508520 4.619377 3.513608 40 H 13.914138 4.513232 6.141342 4.679414 6.470445 41 H 12.962102 5.791032 6.572842 6.161505 5.545224 42 H 11.825815 4.755019 3.634096 2.541517 6.740119 43 H 6.624510 5.157613 4.669508 5.284461 5.936715 44 H 11.129560 6.907432 4.773922 5.187480 7.119732 45 H 4.583950 6.830174 6.005124 7.066109 6.642485 46 H 4.598456 5.585199 4.269169 5.814541 3.952232 47 H 2.675066 8.948870 7.736513 9.076957 8.160350 48 H 2.675715 8.056735 6.502759 8.162258 6.180809 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813243 0.000000 39 H 3.139675 4.681540 2.399555 0.000000 40 H 4.982742 6.188878 6.023457 4.948185 0.000000 41 H 4.513165 6.280410 4.739075 2.495003 4.297511 42 H 6.247161 7.042441 4.523536 5.259576 4.309754 43 H 6.831114 5.625385 6.642805 8.316921 9.352779 44 H 7.182424 8.308150 3.712036 4.569608 6.816146 45 H 7.950339 6.657739 7.495651 9.291912 11.200523 46 H 5.623853 5.094849 4.210647 5.939497 9.435421 47 H 9.705737 8.494638 8.828934 10.721148 13.289282 48 H 7.925083 7.345229 6.299305 8.004447 11.858916 41 42 43 44 45 41 H 0.000000 42 H 6.047898 0.000000 43 H 10.461526 7.598381 0.000000 44 H 5.549834 4.165655 9.358836 0.000000 45 H 11.635807 9.355343 2.296822 10.330728 0.000000 46 H 8.422877 7.817633 4.765044 7.319226 4.294303 47 H 13.173605 11.225886 4.717135 11.490019 2.455648 48 H 10.456956 10.003051 6.316375 8.897029 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192185492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770855619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000259 -0.000002579 -0.000001980 2 9 0.000000302 -0.000002022 -0.000000268 3 9 -0.000000421 0.000001658 0.000000170 4 8 -0.000000142 0.000001551 0.000000501 5 7 0.000000152 -0.000000553 0.000002911 6 7 -0.000000221 -0.000000130 -0.000001174 7 7 -0.000000508 0.000000062 0.000003159 8 7 -0.000000028 -0.000001130 0.000004485 9 7 -0.000000472 0.000001691 -0.000000221 10 6 -0.000000135 0.000000066 0.000000269 11 6 0.000000032 -0.000000180 -0.000001647 12 6 0.000000306 -0.000001306 0.000001176 13 6 -0.000000119 0.000000503 0.000000193 14 6 -0.000000238 0.000001016 -0.000002681 15 6 0.000000415 -0.000001505 -0.000001728 16 6 0.000000261 -0.000000446 -0.000000245 17 6 -0.000000311 0.000002087 0.000000377 18 6 0.000000309 -0.000001128 -0.000001344 19 6 -0.000000309 -0.000000211 -0.000000365 20 6 -0.000000444 0.000002418 0.000000448 21 6 0.000000424 -0.000001546 0.000003674 22 6 0.000000496 -0.000003154 -0.000001891 23 6 0.000000136 0.000001318 0.000000512 24 6 0.000000104 -0.000000665 -0.000001252 25 6 0.000000616 0.000001043 0.000005149 26 6 0.000000221 -0.000001431 -0.000001775 27 6 -0.000000137 0.000000860 -0.000000623 28 6 -0.000000064 -0.000000748 -0.000001629 29 6 0.000000011 0.000001294 -0.000000170 30 6 -0.000000054 0.000000619 -0.000000766 31 6 -0.000000098 0.000001249 -0.000000456 32 1 0.000000195 -0.000001240 -0.000001828 33 1 0.000000238 -0.000001274 0.000001364 34 1 0.000000313 -0.000002207 0.000000897 35 1 -0.000000342 0.000001866 -0.000002319 36 1 -0.000000312 0.000001477 -0.000002714 37 1 -0.000000120 0.000000583 -0.000003891 38 1 -0.000000171 0.000001587 0.000001651 39 1 -0.000000433 0.000002923 0.000000610 40 1 0.000000248 -0.000001077 -0.000000258 41 1 -0.000000541 0.000003627 0.000000701 42 1 0.000000333 -0.000002456 0.000003214 43 1 0.000000582 -0.000003760 -0.000001969 44 1 -0.000000212 0.000001415 0.000005631 45 1 0.000000354 -0.000002616 -0.000001998 46 1 -0.000000262 0.000001399 -0.000000383 47 1 0.000000198 -0.000001486 -0.000001619 48 1 -0.000000413 0.000002537 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000091 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= -6.37D-12 DEPred=-1.13D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 5.55D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00209 0.00309 0.00331 0.00520 0.00567 Eigenvalues --- 0.00760 0.00950 0.01189 0.01436 0.01500 Eigenvalues --- 0.01636 0.01821 0.01911 0.02083 0.02101 Eigenvalues --- 0.02151 0.02159 0.02164 0.02194 0.02199 Eigenvalues --- 0.02208 0.02216 0.02216 0.02232 0.02249 Eigenvalues --- 0.02255 0.02276 0.02286 0.02306 0.02464 Eigenvalues --- 0.02473 0.02514 0.02743 0.03041 0.03889 Eigenvalues --- 0.04911 0.05056 0.05309 0.05563 0.05618 Eigenvalues --- 0.05691 0.05849 0.06438 0.06491 0.06787 Eigenvalues --- 0.07643 0.08297 0.08392 0.09299 0.12556 Eigenvalues --- 0.14759 0.15080 0.15662 0.15922 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16046 0.16065 0.16204 0.16305 0.17196 Eigenvalues --- 0.17502 0.19177 0.19503 0.21945 0.22188 Eigenvalues --- 0.22728 0.22952 0.23366 0.23937 0.23986 Eigenvalues --- 0.24133 0.24734 0.24789 0.24928 0.25019 Eigenvalues --- 0.25212 0.25345 0.25886 0.26603 0.27337 Eigenvalues --- 0.27963 0.28878 0.29415 0.30558 0.31639 Eigenvalues --- 0.32359 0.32786 0.33303 0.34512 0.34540 Eigenvalues --- 0.34561 0.34671 0.34761 0.34863 0.35076 Eigenvalues --- 0.35456 0.35488 0.35521 0.35580 0.35645 Eigenvalues --- 0.35704 0.35744 0.36008 0.36088 0.36294 Eigenvalues --- 0.36304 0.40269 0.41543 0.41991 0.42694 Eigenvalues --- 0.42993 0.43451 0.44525 0.45614 0.46448 Eigenvalues --- 0.46737 0.46810 0.47447 0.47704 0.47816 Eigenvalues --- 0.48007 0.48879 0.49717 0.49837 0.51888 Eigenvalues --- 0.52775 0.53653 0.54716 0.56307 0.61221 Eigenvalues --- 0.64987 0.65453 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.92258424D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08914110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12457 0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D2 3.14020 0.00000 0.00000 0.00001 0.00001 3.14020 D3 -0.00545 0.00000 0.00000 0.00001 0.00001 -0.00544 D4 3.12242 0.00000 0.00000 0.00001 0.00001 3.12243 D5 -2.84003 0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 -0.00000 0.00000 -0.00000 -0.00000 -0.75446 D7 1.35949 -0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 0.00000 0.00000 0.00001 0.00001 0.01031 D10 -1.02913 0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 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0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00331 -0.00000 0.00000 -0.00001 -0.00001 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12317 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92752 -0.00000 0.00000 -0.00011 -0.00011 -2.92763 D90 0.21576 -0.00000 0.00000 -0.00011 -0.00011 0.21565 D91 0.22901 -0.00000 0.00000 -0.00012 -0.00012 0.22889 D92 -2.91090 -0.00000 0.00000 -0.00012 -0.00012 -2.91102 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00001 -0.00001 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000501 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-7.997395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707102 2.595522 2 9 0 -3.549911 -0.986268 1.770190 3 9 0 -6.992722 -0.953905 -1.394712 4 8 0 -0.814897 0.232504 -1.269200 5 7 0 -2.113616 2.018079 0.699702 6 7 0 1.554235 -1.055081 0.250580 7 7 0 -1.845307 2.724901 -0.422756 8 7 0 -3.653283 3.571413 0.626096 9 7 0 8.627954 0.998969 -1.668114 10 6 0 -1.513029 -0.224050 -0.137159 11 6 0 -0.879500 -1.583700 0.285858 12 6 0 -1.361794 0.816086 1.000609 13 6 0 -2.998511 -0.432726 -0.467579 14 6 0 -0.817883 -2.562542 -0.891203 15 6 0 0.487909 -1.412391 0.896636 16 6 0 -3.943216 -0.798720 0.489553 17 6 0 -3.470725 -0.253362 -1.767728 18 6 0 2.656783 -0.986617 1.076199 19 6 0 -5.286716 -0.979876 0.211864 20 6 0 -4.810240 -0.424921 -2.099544 21 6 0 -3.197528 2.528898 1.301388 22 6 0 2.414571 -1.304178 2.384057 23 6 0 -5.696298 -0.785228 -1.097878 24 6 0 3.951402 -0.574437 0.500167 25 6 0 -2.795537 3.643942 -0.420638 26 6 0 5.149792 -0.724766 1.208870 27 6 0 3.986545 -0.017714 -0.784048 28 6 0 6.354426 -0.319789 0.656997 29 6 0 5.185972 0.388746 -1.347133 30 6 0 6.375616 0.240321 -0.625650 31 6 0 7.621261 0.659671 -1.202558 32 1 0 -1.532485 -2.000846 1.057458 33 1 0 -0.306869 1.078881 1.099867 34 1 0 -1.726905 0.428174 1.950464 35 1 0 -0.157109 -2.177640 -1.668630 36 1 0 -1.813179 -2.713631 -1.315805 37 1 0 -0.436473 -3.528695 -0.552635 38 1 0 -1.008377 1.180273 -1.368666 39 1 0 -2.756853 0.021786 -2.534255 40 1 0 -5.984101 -1.260608 0.990637 41 1 0 -5.164501 -0.283276 -3.113225 42 1 0 -3.605961 2.119077 2.213728 43 1 0 3.099175 -1.311033 3.219136 44 1 0 -2.864406 4.390482 -1.198530 45 1 0 5.150991 -1.172779 2.196335 46 1 0 3.059644 0.093827 -1.333966 47 1 0 7.278035 -0.440868 1.211358 48 1 0 5.205178 0.821536 -2.340886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602019 4.266568 6.291967 0.000000 5 N 5.072378 3.497855 6.084812 2.958298 0.000000 6 N 2.560200 5.325998 8.704464 3.095220 4.806158 7 N 5.961586 4.635457 6.401108 2.826705 1.353329 8 N 7.156732 4.700223 5.976121 4.774610 2.188342 9 N 9.349088 12.808728 15.744650 9.482301 11.046559 10 C 3.851473 2.892722 5.669317 1.406182 2.467424 11 C 2.835115 3.113079 6.371220 2.391856 3.829768 12 C 3.662297 2.937446 6.370069 2.406595 1.449333 13 C 5.013317 2.370245 4.133392 2.419359 2.855176 14 C 3.921591 4.126939 6.400771 2.820491 5.019162 15 C 1.745602 4.153151 7.837112 3.015597 4.309853 16 C 5.232677 1.352736 3.588039 3.734034 3.365406 17 C 6.249057 3.613901 3.610313 2.745546 3.617928 18 C 2.534772 6.245373 9.960894 4.363452 5.650368 19 C 6.540181 2.333433 2.343548 4.864214 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939768 3.563754 5.813980 4.190260 1.340831 22 C 1.715963 6.004410 10.143911 5.112449 5.863353 23 C 7.495024 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619203 11.113433 5.147758 6.598893 25 C 7.097397 5.177611 6.301220 4.034960 2.088925 26 C 4.707195 8.721714 12.420619 6.529526 7.780716 27 C 4.968485 8.016258 11.036016 4.832372 6.599842 28 C 6.081089 9.988959 13.518801 7.444088 8.784941 29 C 6.286967 9.376781 12.252573 6.003408 7.754240 30 C 6.760404 10.284000 13.443589 7.219258 8.774055 31 C 8.191662 11.676533 14.704048 8.447228 10.011577 32 H 2.776258 2.367987 6.076464 3.303956 4.076452 33 H 3.337212 3.902755 7.419958 2.566500 2.075225 34 H 3.340720 2.314411 6.389771 3.352057 2.059551 35 H 4.386977 4.975535 6.949688 2.530024 5.200093 36 H 4.788847 3.939972 5.470879 3.111021 5.151855 37 H 3.828935 4.642515 7.093873 3.847503 5.928562 38 H 5.213351 4.583199 6.353564 0.972417 2.490305 39 H 6.455403 4.491476 4.493675 2.327222 3.854533 40 H 6.946834 2.570651 2.607925 5.835831 5.080856 41 H 8.349688 5.191227 2.597195 4.752422 5.398384 42 H 5.817852 3.137362 5.825308 4.845615 2.128278 43 H 2.453019 6.812875 11.102320 6.152042 6.678602 44 H 8.044376 6.180021 6.756030 4.636191 3.129739 45 H 4.441314 8.713327 12.665436 7.041062 8.074403 46 H 4.896160 7.381640 10.107002 3.877562 5.882276 47 H 6.782586 10.856066 14.515830 8.491298 9.721693 48 H 7.107838 9.839750 12.362694 6.143026 8.015088 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975938 2.255094 0.000000 9 N 7.611703 10.687328 12.755770 0.000000 10 C 3.201416 2.981323 4.423662 10.328560 0.000000 11 C 2.490732 4.472020 5.863858 10.043897 1.558509 12 C 3.545002 2.429676 3.603194 10.341693 1.548958 13 C 4.650868 3.361918 4.202140 11.775641 1.536026 14 C 3.033653 5.406672 6.925828 10.124811 2.553498 15 C 1.296962 4.929693 6.485443 8.868649 2.546495 16 C 5.508611 4.201123 4.381868 12.881053 2.574649 17 C 5.474171 3.649792 4.515819 12.163729 2.547977 18 C 1.379111 6.024206 7.797126 6.865034 4.409204 19 C 6.841474 5.096215 4.853238 14.179852 3.864427 20 C 6.813716 4.639378 4.973766 13.520306 3.842253 21 C 6.043869 2.199906 1.323091 12.288232 3.533507 22 C 2.313861 6.500634 7.980017 7.767285 4.790537 23 C 7.379795 5.254229 5.111391 14.446201 4.328699 24 C 2.457585 6.733443 8.662284 5.389545 5.512618 25 C 6.438313 1.321959 1.355227 11.791872 4.084917 26 C 3.735701 7.968301 9.812794 4.831761 6.815842 27 C 2.839492 6.454686 8.557880 4.833002 5.541331 28 C 4.873158 8.813151 10.737628 3.509159 7.908015 29 C 4.222184 7.466658 9.599762 3.510363 6.834923 30 C 5.068684 8.590570 10.641516 2.595247 7.917385 31 C 6.469991 9.720554 11.787178 1.159870 9.238576 32 H 3.327667 4.962014 5.977787 10.939021 2.141143 33 H 2.956144 2.719294 4.199484 9.354099 2.163951 34 H 3.981901 3.304716 3.917249 10.983762 2.197569 35 H 2.805744 5.332647 7.109192 9.341744 2.828504 36 H 4.067410 5.511461 6.830721 11.087146 2.770796 37 H 3.275185 6.411641 7.883451 10.193522 3.500324 38 H 3.766397 1.995264 4.085604 9.642688 1.934789 39 H 5.244085 3.549110 4.836451 11.459447 2.711753 40 H 7.577364 5.917058 5.377177 15.022877 4.726189 41 H 7.553296 5.225399 5.578972 13.927107 4.711021 42 H 6.368426 3.227688 2.152230 12.883789 3.923936 43 H 3.356289 7.348473 8.726846 7.732317 5.806779 44 H 7.160898 2.101082 2.149991 11.991548 4.924087 45 H 4.091023 8.426134 10.123648 5.633803 7.124215 46 H 2.469217 5.640160 7.810176 5.651285 4.737376 47 H 5.836287 9.794274 11.659102 3.490956 8.896534 48 H 4.854562 7.550587 9.738436 3.492779 7.147305 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169233 3.087477 1.393743 3.845160 4.491901 17 C 3.563911 3.640741 1.394828 3.624663 4.910496 18 C 3.672389 4.405045 5.888327 4.292728 2.217553 19 C 4.449004 4.387779 2.448857 4.867448 5.831147 20 C 4.741691 4.800294 2.438388 4.687049 6.166245 21 C 4.828873 2.528657 3.455440 6.032654 5.411101 22 C 3.915542 4.546469 6.180025 4.770698 2.436423 23 C 5.074823 5.075015 2.792775 5.196199 6.528080 24 C 4.939853 5.514893 7.018397 5.351126 3.585406 25 C 5.612359 3.474526 4.081987 6.530925 6.171120 26 C 6.159714 6.694651 8.324098 6.587934 4.722655 27 C 5.222585 5.699557 7.004526 5.437845 4.124351 28 C 7.352884 7.806942 9.420979 7.672606 5.972205 29 C 6.583855 6.969057 8.272496 6.705539 5.509119 30 C 7.536219 7.927404 9.399586 7.724829 6.301897 31 C 8.916895 9.250605 10.701078 9.038736 7.719116 32 H 1.093512 2.822672 2.633243 2.150218 2.110483 33 H 2.842508 1.091687 3.462192 4.181561 2.622862 34 H 2.745295 1.089040 2.864448 4.224426 3.066534 35 H 2.166711 4.187899 3.544123 1.090488 2.753588 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163873 4.705944 4.019489 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777952 3.753981 39 H 3.749010 3.882314 2.129819 3.624634 4.935216 40 H 5.163145 5.067394 3.424257 5.650324 6.474472 41 H 5.621931 5.709010 3.422469 5.387534 7.021654 42 H 4.986064 2.864564 3.751013 6.271485 5.564689 43 H 4.950588 5.417264 7.179489 5.814164 3.496139 44 H 6.467929 4.457618 4.880123 7.254463 7.021472 45 H 6.339210 6.913878 8.605724 6.862345 4.846747 46 H 4.577639 5.051833 6.142403 4.720969 3.722646 47 H 8.289028 8.733327 10.412794 8.629377 6.866492 48 H 7.050408 7.368225 8.507817 7.059096 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794994 0.000000 19 C 1.383807 2.782881 7.990388 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505448 4.151515 6.832460 4.226495 4.784582 22 C 6.653276 7.278615 1.367481 8.008334 8.548313 23 C 2.365040 2.384272 8.633720 1.386027 1.385010 24 C 7.897810 7.767522 1.475717 9.251503 9.140417 25 C 4.677912 4.178457 7.308242 5.290153 4.840805 26 C 9.121714 9.132123 2.510231 10.487125 10.499417 27 C 8.069270 7.525558 2.483457 9.376084 8.903919 28 C 10.310133 10.120143 3.780602 11.668335 11.500406 29 C 9.387521 8.690662 3.763105 10.676178 10.057457 30 C 10.430799 9.924641 4.269822 11.755862 11.302137 31 C 11.778253 11.143841 5.705176 13.088337 12.510921 32 H 2.753043 3.846057 4.310334 3.981414 4.816003 33 H 4.137739 4.473025 3.612489 5.461310 5.725208 34 H 2.924306 4.162974 4.688571 4.204472 5.161133 35 H 4.570971 3.833108 4.107385 5.593189 4.990926 36 H 3.385743 3.000769 5.355822 4.171946 3.851599 37 H 4.564664 4.627196 4.322441 5.532250 5.581772 38 H 3.997833 2.877102 4.909804 5.046633 4.191061 39 H 3.350239 1.082997 6.584809 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900474 3.399471 1.083103 42 H 3.405886 4.636674 7.082462 4.054122 5.150391 43 H 7.570228 8.315712 2.212044 8.914960 9.572482 44 H 5.562487 4.717721 8.035615 6.057849 5.271261 45 H 9.260540 9.533787 2.740517 10.626432 10.873821 46 H 7.291221 6.553961 2.671806 8.555942 7.924032 47 H 11.250134 11.155535 4.655328 12.615961 12.533504 48 H 9.712349 8.761005 4.630357 10.947212 10.095569 21 22 23 24 25 21 C 0.000000 22 C 6.881881 0.000000 23 C 4.794138 8.841910 0.000000 24 C 7.834528 2.538388 9.781425 0.000000 25 C 2.090525 7.713328 5.337660 8.010230 0.000000 26 C 8.959500 3.032856 11.088841 1.400356 9.212446 27 C 7.902225 3.763374 9.718282 1.400137 7.715985 28 C 9.988497 4.412960 12.186721 2.421563 10.029670 29 C 9.048645 4.946558 10.948248 2.421653 8.669439 30 C 10.029762 5.209001 12.124597 2.794299 9.784514 31 C 11.260992 6.620432 13.396121 4.229676 10.864021 32 H 4.832230 4.221903 4.843608 5.693701 5.970235 33 H 3.240227 3.838534 6.111541 4.607165 3.883934 34 H 2.645198 4.510085 5.149837 5.945734 4.135851 35 H 6.341659 4.878600 5.739963 4.914652 6.512265 36 H 6.020816 5.792185 4.341064 6.411264 6.495004 37 H 6.910517 4.658442 5.957319 5.393466 7.551776 38 H 3.706799 5.654379 5.090493 5.583095 3.187846 39 H 4.603473 7.258897 3.369686 7.386737 4.193911 40 H 4.714012 8.513590 2.161183 9.971239 6.017745 41 H 5.591610 9.418316 2.143918 9.810252 5.318369 42 H 1.080340 6.927805 4.875576 8.203965 3.149902 43 H 7.620452 1.079855 9.811902 2.943069 8.517474 44 H 3.134654 8.551706 5.900654 8.601815 1.080361 45 H 9.176115 2.745997 11.343090 2.161946 9.653841 46 H 7.212964 4.024205 8.803124 2.146125 6.908012 47 H 10.888757 5.076791 13.182734 3.404427 10.992085 48 H 9.315938 5.884831 11.089136 3.404744 8.698550 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435377 32 H 6.804714 6.146841 8.074014 7.525283 8.390098 33 H 5.748058 4.815086 6.820943 6.052718 6.952423 34 H 7.012004 6.349794 8.218298 7.659215 8.504263 35 H 6.209191 4.755800 7.159626 5.936178 7.043496 36 H 7.668933 6.417752 8.736831 7.655968 8.732612 37 H 6.493941 5.651869 7.607667 6.898511 7.785587 38 H 6.942328 5.169738 7.782311 6.244753 7.480570 39 H 8.779713 6.966936 9.660029 8.039427 9.332337 40 H 11.148916 10.203336 12.378842 11.530658 12.554990 41 H 11.191964 9.446545 12.120296 10.521548 11.816788 42 H 9.260691 8.437930 10.372116 9.642191 10.546263 43 H 2.930855 4.299486 4.259552 5.300452 5.284330 44 H 9.807584 8.157175 10.517438 8.991360 10.145444 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266325 3.314914 0.000000 34 H 9.868300 2.595265 1.778606 0.000000 35 H 8.292803 3.058508 4.276906 4.727829 0.000000 36 H 10.020012 2.493838 4.742108 4.532869 1.776047 37 H 9.104498 2.475472 4.896663 4.856699 1.774497 38 H 8.646922 4.034884 2.568278 3.478299 3.477098 39 H 10.482631 4.300061 4.508516 4.619378 3.513609 40 H 13.914146 4.513237 6.141344 4.679421 6.470432 41 H 12.962079 5.791043 6.572838 6.161507 5.545218 42 H 11.825877 4.755001 3.634103 2.541518 6.740108 43 H 6.624523 5.157613 4.669489 5.284450 5.936721 44 H 11.129608 6.907429 4.773922 5.187481 7.119738 45 H 4.583948 6.830196 6.005035 7.066042 6.642561 46 H 4.598456 5.585178 4.269342 5.814664 3.952096 47 H 2.675067 8.948882 7.736461 9.076919 8.160397 48 H 2.675714 8.056717 6.502897 8.162365 6.180704 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813248 0.000000 39 H 3.139689 4.681548 2.399554 0.000000 40 H 4.982724 6.188868 6.023458 4.948185 0.000000 41 H 4.513170 6.280415 4.739074 2.495002 4.297511 42 H 6.247138 7.042424 4.523532 5.259559 4.309731 43 H 6.831120 5.625397 6.642780 8.316909 9.352789 44 H 7.182426 8.308152 3.712039 4.569599 6.816140 45 H 7.950410 6.657847 7.495592 9.291903 11.200522 46 H 5.623749 5.094700 4.210744 5.939488 9.435444 47 H 9.705781 8.494703 8.828887 10.721131 13.289280 48 H 7.924995 7.345106 6.299378 8.004432 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461521 7.598378 0.000000 44 H 5.549820 4.165656 9.358811 0.000000 45 H 11.635807 9.355256 2.296777 10.330613 0.000000 46 H 8.422857 7.817804 4.765074 7.319423 4.294304 47 H 13.173593 11.225837 4.717121 11.489935 2.455645 48 H 10.456929 10.003214 6.316403 8.897220 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195979378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774649141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003400 -0.000002064 2 9 0.000000261 -0.000002016 -0.000000268 3 9 -0.000000509 0.000001654 0.000000139 4 8 -0.000000215 0.000001398 0.000000461 5 7 -0.000000565 -0.000000729 0.000002449 6 7 -0.000000186 -0.000000780 -0.000001288 7 7 0.000000551 0.000000791 0.000003825 8 7 0.000000519 -0.000000361 0.000005228 9 7 -0.000000482 0.000001694 -0.000000208 10 6 -0.000000052 0.000000118 0.000000262 11 6 0.000000096 -0.000000482 -0.000001613 12 6 0.000000368 -0.000001217 0.000001151 13 6 -0.000000160 0.000000514 0.000000227 14 6 -0.000000265 0.000001113 -0.000002595 15 6 0.000000187 -0.000000380 -0.000001656 16 6 0.000000442 -0.000000444 -0.000000295 17 6 -0.000000302 0.000002106 0.000000407 18 6 0.000000306 -0.000001301 -0.000001395 19 6 -0.000000396 -0.000000190 -0.000000334 20 6 -0.000000330 0.000002419 0.000000399 21 6 0.000000431 -0.000001511 0.000003544 22 6 0.000000344 -0.000002508 -0.000001725 23 6 0.000000177 0.000001301 0.000000559 24 6 0.000000171 -0.000000805 -0.000001269 25 6 -0.000000436 -0.000000216 0.000004460 26 6 0.000000175 -0.000001412 -0.000001661 27 6 -0.000000167 0.000000822 -0.000000649 28 6 0.000000034 -0.000000937 -0.000001430 29 6 -0.000000265 0.000001458 -0.000000325 30 6 -0.000000212 0.000000542 -0.000000653 31 6 0.000000239 0.000001374 -0.000000651 32 1 0.000000192 -0.000001330 -0.000001909 33 1 0.000000210 -0.000001206 0.000001452 34 1 0.000000270 -0.000002156 0.000000856 35 1 -0.000000322 0.000001867 -0.000002366 36 1 -0.000000270 0.000001489 -0.000002683 37 1 -0.000000114 0.000000606 -0.000003911 38 1 -0.000000168 0.000001601 0.000001616 39 1 -0.000000505 0.000002870 0.000000611 40 1 0.000000246 -0.000001068 -0.000000226 41 1 -0.000000548 0.000003606 0.000000699 42 1 0.000000323 -0.000002457 0.000003114 43 1 0.000000584 -0.000003730 -0.000001953 44 1 -0.000000171 0.000001385 0.000005658 45 1 0.000000390 -0.000002662 -0.000002126 46 1 -0.000000207 0.000001500 -0.000000329 47 1 0.000000237 -0.000001549 -0.000001655 48 1 -0.000000403 0.000002618 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000094 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 3.50D-11 DEPred=-8.00D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 2.42D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00317 0.00344 0.00481 0.00574 Eigenvalues --- 0.00756 0.00958 0.01164 0.01466 0.01509 Eigenvalues --- 0.01658 0.01822 0.01918 0.02086 0.02101 Eigenvalues --- 0.02151 0.02159 0.02164 0.02194 0.02201 Eigenvalues --- 0.02211 0.02213 0.02216 0.02244 0.02250 Eigenvalues --- 0.02257 0.02276 0.02287 0.02310 0.02463 Eigenvalues --- 0.02471 0.02515 0.02734 0.03008 0.03879 Eigenvalues --- 0.04905 0.05034 0.05325 0.05555 0.05618 Eigenvalues --- 0.05692 0.05917 0.06478 0.06531 0.06804 Eigenvalues --- 0.07634 0.08202 0.08357 0.09311 0.12498 Eigenvalues --- 0.14778 0.14941 0.15641 0.15938 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16047 0.16064 0.16184 0.16304 0.17177 Eigenvalues --- 0.17451 0.19224 0.19804 0.21947 0.22278 Eigenvalues --- 0.22724 0.23066 0.23386 0.23931 0.23992 Eigenvalues --- 0.24146 0.24726 0.24774 0.24925 0.25024 Eigenvalues --- 0.25224 0.25422 0.25888 0.26577 0.27309 Eigenvalues --- 0.28005 0.28862 0.29443 0.30421 0.31675 Eigenvalues --- 0.32379 0.32728 0.33255 0.34512 0.34532 Eigenvalues --- 0.34552 0.34650 0.34698 0.34852 0.35074 Eigenvalues --- 0.35434 0.35488 0.35521 0.35566 0.35647 Eigenvalues --- 0.35710 0.35734 0.36004 0.36078 0.36233 Eigenvalues --- 0.36312 0.40391 0.41488 0.41993 0.42678 Eigenvalues --- 0.42952 0.43455 0.44659 0.45675 0.46369 Eigenvalues --- 0.46772 0.46832 0.47410 0.47698 0.47802 Eigenvalues --- 0.48015 0.48929 0.49722 0.49875 0.51870 Eigenvalues --- 0.52743 0.53697 0.54728 0.56290 0.61054 Eigenvalues --- 0.64995 0.65277 1.28640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.60683965D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63422 0.36578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -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 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.351013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707109 2.595521 2 9 0 -3.549907 -0.986263 1.770196 3 9 0 -6.992729 -0.953912 -1.394694 4 8 0 -0.814902 0.232491 -1.269210 5 7 0 -2.113613 2.018081 0.699682 6 7 0 1.554234 -1.055082 0.250580 7 7 0 -1.845306 2.724893 -0.422783 8 7 0 -3.653262 3.571433 0.626080 9 7 0 8.627953 0.998990 -1.668098 10 6 0 -1.513031 -0.224055 -0.137164 11 6 0 -0.879500 -1.583703 0.285860 12 6 0 -1.361794 0.816089 1.000597 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817884 -2.562549 -0.891198 15 6 0 0.487908 -1.412390 0.896637 16 6 0 -3.943215 -0.798720 0.489560 17 6 0 -3.470733 -0.253375 -1.767726 18 6 0 2.656783 -0.986619 1.076199 19 6 0 -5.286717 -0.979876 0.211877 20 6 0 -4.810249 -0.424935 -2.099536 21 6 0 -3.197512 2.528917 1.301375 22 6 0 2.414571 -1.304182 2.384057 23 6 0 -5.696303 -0.785236 -1.097865 24 6 0 3.951401 -0.574437 0.500169 25 6 0 -2.795528 3.643942 -0.420665 26 6 0 5.149796 -0.724812 1.208854 27 6 0 3.986538 -0.017664 -0.784024 28 6 0 6.354431 -0.319830 0.656984 29 6 0 5.185966 0.388802 -1.347105 30 6 0 6.375615 0.240331 -0.625640 31 6 0 7.621260 0.659687 -1.202544 32 1 0 -1.532485 -2.000847 1.057461 33 1 0 -0.306868 1.078883 1.099854 34 1 0 -1.726907 0.428184 1.950454 35 1 0 -0.157112 -2.177648 -1.668628 36 1 0 -1.813181 -2.713641 -1.315798 37 1 0 -0.436472 -3.528700 -0.552628 38 1 0 -1.008380 1.180260 -1.368681 39 1 0 -2.756863 0.021767 -2.534257 40 1 0 -5.984099 -1.260604 0.990654 41 1 0 -5.164514 -0.283295 -3.113216 42 1 0 -3.605942 2.119109 2.213722 43 1 0 3.099176 -1.311036 3.219136 44 1 0 -2.864396 4.390476 -1.198562 45 1 0 5.150998 -1.172866 2.196300 46 1 0 3.059634 0.093912 -1.333928 47 1 0 7.278043 -0.440945 1.211331 48 1 0 5.205168 0.821632 -2.340841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602027 4.266568 6.291967 0.000000 5 N 5.072392 3.497860 6.084811 2.958297 0.000000 6 N 2.560200 5.325995 8.704467 3.095224 4.806155 7 N 5.961598 4.635461 6.401108 2.826701 1.353329 8 N 7.156744 4.700242 5.976146 4.774615 2.188342 9 N 9.349087 12.808723 15.744659 9.482307 11.046546 10 C 3.851479 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113079 6.371221 2.391856 3.829769 12 C 3.662309 2.937447 6.370067 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126941 6.400775 2.820487 5.019161 15 C 1.745602 4.153148 7.837112 3.015600 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365407 17 C 6.249059 3.613902 3.610313 2.745546 3.617926 18 C 2.534771 6.245369 9.960897 4.363458 5.650369 19 C 6.540179 2.333433 2.343548 4.864215 4.392527 20 C 7.397006 4.108330 2.353686 4.133334 4.590838 21 C 5.939780 3.563771 5.813997 4.190264 1.340830 22 C 1.715963 6.004406 10.143911 5.112457 5.863361 23 C 7.495023 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619199 11.113437 5.147764 6.598890 25 C 7.097409 5.177620 6.301230 4.034960 2.088925 26 C 4.707195 8.721714 12.420623 6.529537 7.780735 27 C 4.968483 8.016248 11.036022 4.832371 6.599810 28 C 6.081088 9.988958 13.518806 7.444099 8.784954 29 C 6.286966 9.376772 12.252581 6.003408 7.754208 30 C 6.760403 10.283995 13.443596 7.219264 8.774045 31 C 8.191661 11.676528 14.704057 8.447234 10.011566 32 H 2.776256 2.367987 6.076463 3.303956 4.076457 33 H 3.337225 3.902753 7.419957 2.566504 2.075225 34 H 3.340735 2.314407 6.389764 3.352057 2.059550 35 H 4.386975 4.975537 6.949692 2.530018 5.200089 36 H 4.788842 3.939976 5.470885 3.111017 5.151855 37 H 3.828927 4.642518 7.093878 3.847500 5.928563 38 H 5.213360 4.583201 6.353566 0.972417 2.490303 39 H 6.455407 4.491477 4.493675 2.327222 3.854530 40 H 6.946829 2.570650 2.607926 5.835831 5.080857 41 H 8.349689 5.191227 2.597194 4.752422 5.398381 42 H 5.817865 3.137386 5.825328 4.845622 2.128279 43 H 2.453021 6.812871 11.102320 6.152051 6.678611 44 H 8.044388 6.180030 6.756041 4.636190 3.129738 45 H 4.441314 8.713331 12.665436 7.041076 8.074440 46 H 4.896158 7.381625 10.107009 3.877553 5.882217 47 H 6.782586 10.856068 14.515834 8.491311 9.721718 48 H 7.107836 9.839738 12.362703 6.143022 8.015037 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611704 10.687315 12.755743 0.000000 10 C 3.201416 2.981322 4.423671 10.328561 0.000000 11 C 2.490732 4.472019 5.863867 10.043900 1.558509 12 C 3.545000 2.429676 3.603195 10.341684 1.548958 13 C 4.650869 3.361918 4.202157 11.775645 1.536027 14 C 3.033654 5.406667 6.925838 10.124820 2.553497 15 C 1.296962 4.929692 6.485444 8.868650 2.546496 16 C 5.508610 4.201124 4.381889 12.881053 2.574649 17 C 5.474174 3.649790 4.515837 12.163739 2.547977 18 C 1.379111 6.024207 7.797123 6.865034 4.409207 19 C 6.841474 5.096217 4.853263 14.179854 3.864428 20 C 6.813720 4.639376 4.973788 13.520317 3.842253 21 C 6.043866 2.199907 1.323091 12.288209 3.533515 22 C 2.313861 6.500642 7.980019 7.767283 4.790541 23 C 7.379798 5.254229 5.111416 14.446209 4.328699 24 C 2.457585 6.733441 8.662274 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791852 4.084920 26 C 3.735697 7.968322 9.812807 4.831762 6.815848 27 C 2.839498 6.454651 8.557836 4.833001 5.541326 28 C 4.873156 8.813167 10.737635 3.509159 7.908021 29 C 4.222189 7.466624 9.599716 3.510362 6.834919 30 C 5.068685 8.590561 10.641495 2.595248 7.917386 31 C 6.469993 9.720544 11.787153 1.159870 9.238577 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956141 2.719295 4.199479 9.354089 2.163952 34 H 3.981901 3.304716 3.917248 10.983755 2.197568 35 H 2.805748 5.332639 7.109197 9.341756 2.828502 36 H 4.067413 5.511458 6.830736 11.087156 2.770796 37 H 3.275185 6.411638 7.883463 10.193530 3.500324 38 H 3.766398 1.995259 4.085607 9.642687 1.934789 39 H 5.244090 3.549106 4.836465 11.459460 2.711753 40 H 7.577362 5.917060 5.377202 15.022876 4.726189 41 H 7.553301 5.225397 5.578992 13.927123 4.711021 42 H 6.368425 3.227688 2.152230 12.883764 3.923947 43 H 3.356289 7.348483 8.726848 7.732312 5.806783 44 H 7.160895 2.101082 2.149991 11.991528 4.924089 45 H 4.091016 8.426173 10.123684 5.633804 7.124225 46 H 2.469227 5.640096 7.810106 5.651285 4.737363 47 H 5.836283 9.794302 11.659123 3.490957 8.896543 48 H 4.854569 7.550531 9.738368 3.492778 7.147297 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845163 4.491899 17 C 3.563912 3.640739 1.394828 3.624664 4.910497 18 C 3.672389 4.405046 5.888329 4.292728 2.217553 19 C 4.449004 4.387777 2.448857 4.867452 5.831146 20 C 4.741692 4.800292 2.438388 4.687051 6.166246 21 C 4.828881 2.528658 3.455454 6.032664 5.411104 22 C 3.915542 4.546476 6.180027 4.770697 2.436423 23 C 5.074823 5.075012 2.792774 5.196203 6.528080 24 C 4.939854 5.514892 7.018399 5.351128 3.585406 25 C 5.612362 3.474526 4.081994 6.530926 6.171120 26 C 6.159710 6.694666 8.324103 6.587921 4.722652 27 C 5.222592 5.699533 7.004525 5.437867 4.124354 28 C 7.352881 7.806952 9.420985 7.672598 5.972203 29 C 6.583861 6.969034 8.272496 6.705560 5.509121 30 C 7.536221 7.927398 9.399590 7.724836 6.301897 31 C 8.916898 9.250597 10.701081 9.038744 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187897 3.544124 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223911 2.423014 2.715578 3.777949 3.753982 39 H 3.749011 3.882313 2.129819 3.624634 4.935218 40 H 5.163144 5.067392 3.424257 5.650328 6.474470 41 H 5.621931 5.709008 3.422469 5.387536 7.021656 42 H 4.986076 2.864566 3.751031 6.271500 5.564693 43 H 4.950588 5.417272 7.179491 5.814163 3.496140 44 H 6.467931 4.457618 4.880130 7.254463 7.021471 45 H 6.339202 6.913907 8.605730 6.862318 4.846741 46 H 4.577650 5.051789 6.142399 4.721010 3.722652 47 H 8.289024 8.733346 10.412801 8.629361 6.866489 48 H 7.050417 7.368190 8.507816 7.059129 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505466 4.151527 6.832458 4.226514 4.784596 22 C 6.653274 7.278619 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767528 1.475717 9.251504 9.140423 25 C 4.677921 4.178463 7.308241 5.290163 4.840813 26 C 9.121716 9.132130 2.510230 10.487127 10.499423 27 C 8.069266 7.525564 2.483457 9.376083 8.903927 28 C 10.310135 10.120152 3.780602 11.668338 11.500414 29 C 9.387518 8.690670 3.763105 10.676179 10.057467 30 C 10.430799 9.924650 4.269822 11.755864 11.302146 31 C 11.778253 11.143851 5.705175 13.088339 12.510932 32 H 2.753042 3.846056 4.310334 3.981413 4.816001 33 H 4.137738 4.473026 3.612490 5.461308 5.725208 34 H 2.924300 4.162969 4.688574 4.204466 5.161127 35 H 4.570972 3.833109 4.107387 5.593192 4.990928 36 H 3.385747 3.000771 5.355822 4.171952 3.851602 37 H 4.564668 4.627197 4.322438 5.532255 5.581775 38 H 3.997835 2.877104 4.909809 5.046635 4.191063 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405909 4.636690 7.082459 4.054146 5.150409 43 H 7.570227 8.315716 2.212043 8.914958 9.572484 44 H 5.562496 4.717727 8.035615 6.057860 5.271270 45 H 9.260543 9.533793 2.740515 10.626433 10.873824 46 H 7.291213 6.553966 2.671807 8.555940 7.924040 47 H 11.250138 11.155544 4.655327 12.615965 12.533512 48 H 9.712344 8.761013 4.630357 10.947212 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794155 8.841910 0.000000 24 C 7.834520 2.538387 9.781429 0.000000 25 C 2.090524 7.713334 5.337669 8.010225 0.000000 26 C 8.959513 3.032858 11.088845 1.400356 9.212465 27 C 7.902186 3.763370 9.718286 1.400137 7.715945 28 C 9.988504 4.412961 12.186726 2.421563 10.029683 29 C 9.048605 4.946554 10.948254 2.421653 8.669398 30 C 10.029745 5.208998 12.124603 2.794299 9.784500 31 C 11.260971 6.620430 13.396128 4.229676 10.864004 32 H 4.832243 4.221901 4.843606 5.693701 5.970241 33 H 3.240221 3.838542 6.111540 4.607162 3.883933 34 H 2.645197 4.510093 5.149829 5.945734 4.135850 35 H 6.341664 4.878601 5.739966 4.914657 6.512262 36 H 6.020830 5.792183 4.341069 6.411266 6.495008 37 H 6.910528 4.658438 5.957323 5.393466 7.551777 38 H 3.706801 5.654387 5.090495 5.583099 3.187845 39 H 4.603482 7.258904 3.369686 7.386745 4.193914 40 H 4.714031 8.513585 2.161183 9.971237 6.017755 41 H 5.591623 9.418320 2.143918 9.810261 5.318375 42 H 1.080340 6.927807 4.875596 8.203956 3.149902 43 H 7.620455 1.079855 9.811902 2.943067 8.517481 44 H 3.134654 8.551712 5.900664 8.601810 1.080361 45 H 9.176149 2.746002 11.343091 2.161946 9.653881 46 H 7.212902 4.024200 8.803128 2.146125 6.907943 47 H 10.888777 5.076793 13.182738 3.404427 10.992113 48 H 9.315878 5.884826 11.089143 3.404744 8.698484 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748076 4.815055 6.820955 6.052689 6.952416 34 H 7.012019 6.349772 8.218309 7.659194 8.504258 35 H 6.209180 4.755828 7.159620 5.936205 7.043506 36 H 7.668922 6.417774 8.736823 7.655991 8.732620 37 H 6.493920 5.651897 7.607652 6.898538 7.785593 38 H 6.942342 5.169725 7.782324 6.244741 7.480572 39 H 8.779722 6.966946 9.660040 8.039438 9.332349 40 H 11.148916 10.203333 12.378841 11.530656 12.554989 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260702 8.437893 10.372120 9.642152 10.546244 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807604 8.157134 10.517452 8.991317 10.145430 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266316 3.314916 0.000000 34 H 9.868293 2.595270 1.778606 0.000000 35 H 8.292815 3.058508 4.276905 4.727829 0.000000 36 H 10.020022 2.493837 4.742108 4.532870 1.776047 37 H 9.104505 2.475473 4.896663 4.856703 1.774496 38 H 8.646923 4.034885 2.568280 3.478298 3.477093 39 H 10.482644 4.300060 4.508518 4.619374 3.513609 40 H 13.914145 4.513235 6.141341 4.679413 6.470435 41 H 12.962094 5.791042 6.572839 6.161501 5.545221 42 H 11.825855 4.755019 3.634097 2.541518 6.740118 43 H 6.624518 5.157612 4.669497 5.284460 5.936722 44 H 11.129591 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830187 6.005070 7.066072 6.642536 46 H 4.598456 5.585187 4.269286 5.814626 3.952147 47 H 2.675067 8.948876 7.736484 9.076939 8.160383 48 H 2.675714 8.056725 6.502853 8.162333 6.180745 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813245 0.000000 39 H 3.139688 4.681547 2.399556 0.000000 40 H 4.982730 6.188873 6.023460 4.948185 0.000000 41 H 4.513172 6.280417 4.739077 2.495003 4.297511 42 H 6.247158 7.042441 4.523536 5.259571 4.309755 43 H 6.831118 5.625392 6.642788 8.316916 9.352784 44 H 7.182429 8.308152 3.712038 4.569602 6.816152 45 H 7.950384 6.657805 7.495614 9.291910 11.200521 46 H 5.623789 5.094752 4.210712 5.939497 9.435439 47 H 9.705766 8.494676 8.828906 10.721142 13.289280 48 H 7.925030 7.345148 6.299356 8.004444 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461525 7.598379 0.000000 44 H 5.549827 4.165655 9.358819 0.000000 45 H 11.635810 9.355287 2.296792 10.330654 0.000000 46 H 8.422871 7.817746 4.765064 7.319352 4.294304 47 H 13.173602 11.225854 4.717125 11.489965 2.455646 48 H 10.456946 10.003157 6.316392 8.897152 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189121859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767792120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000418 -0.000002937 -0.000001919 2 9 0.000000306 -0.000001994 -0.000000380 3 9 -0.000000259 0.000001668 0.000000244 4 8 -0.000000177 0.000001413 0.000000531 5 7 0.000000237 -0.000000772 0.000002851 6 7 0.000000036 -0.000000257 -0.000001360 7 7 -0.000000188 0.000000439 0.000003575 8 7 0.000000111 -0.000000747 0.000004763 9 7 -0.000000281 0.000001747 -0.000000265 10 6 -0.000000081 0.000000158 0.000000099 11 6 0.000000040 -0.000000392 -0.000001584 12 6 0.000000196 -0.000001143 0.000001330 13 6 -0.000000075 0.000000547 0.000000136 14 6 -0.000000197 0.000001041 -0.000002661 15 6 0.000000156 -0.000001151 -0.000001640 16 6 0.000000108 -0.000000521 -0.000000150 17 6 -0.000000305 0.000002026 0.000000438 18 6 0.000000256 -0.000001302 -0.000001482 19 6 0.000000013 -0.000000198 -0.000000065 20 6 -0.000000337 0.000002446 0.000000461 21 6 0.000000289 -0.000001486 0.000003545 22 6 0.000000391 -0.000002822 -0.000001885 23 6 -0.000000214 0.000001310 0.000000189 24 6 0.000000041 -0.000000642 -0.000001262 25 6 0.000000093 0.000000637 0.000004719 26 6 0.000000160 -0.000001506 -0.000001641 27 6 -0.000000132 0.000000789 -0.000000547 28 6 0.000000131 -0.000000912 -0.000001315 29 6 -0.000000326 0.000001454 -0.000000409 30 6 -0.000000150 0.000000570 -0.000000702 31 6 -0.000000070 0.000001281 -0.000000548 32 1 0.000000153 -0.000001210 -0.000001913 33 1 0.000000233 -0.000001293 0.000001386 34 1 0.000000366 -0.000002232 0.000000904 35 1 -0.000000318 0.000001878 -0.000002366 36 1 -0.000000265 0.000001502 -0.000002675 37 1 -0.000000136 0.000000612 -0.000003854 38 1 -0.000000241 0.000001535 0.000001625 39 1 -0.000000448 0.000002909 0.000000611 40 1 0.000000161 -0.000001070 -0.000000275 41 1 -0.000000544 0.000003603 0.000000694 42 1 0.000000438 -0.000002518 0.000003153 43 1 0.000000549 -0.000003755 -0.000001939 44 1 -0.000000156 0.000001387 0.000005625 45 1 0.000000386 -0.000002604 -0.000002155 46 1 -0.000000214 0.000001450 -0.000000329 47 1 0.000000225 -0.000001510 -0.000001677 48 1 -0.000000379 0.000002568 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001545 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 0.000000022 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= -2.36D-11 DEPred=-3.35D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 9.87D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00233 0.00313 0.00336 0.00499 0.00568 Eigenvalues --- 0.00758 0.00955 0.01197 0.01449 0.01499 Eigenvalues --- 0.01655 0.01822 0.01918 0.02083 0.02101 Eigenvalues --- 0.02151 0.02162 0.02164 0.02194 0.02199 Eigenvalues --- 0.02210 0.02214 0.02216 0.02239 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02309 0.02469 Eigenvalues --- 0.02473 0.02519 0.02741 0.03079 0.03880 Eigenvalues --- 0.04906 0.05044 0.05321 0.05561 0.05618 Eigenvalues --- 0.05691 0.05925 0.06489 0.06507 0.06836 Eigenvalues --- 0.07597 0.08237 0.08329 0.09308 0.12506 Eigenvalues --- 0.14635 0.15076 0.15697 0.15941 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16050 0.16058 0.16195 0.16296 0.17158 Eigenvalues --- 0.17479 0.19211 0.20078 0.21942 0.22228 Eigenvalues --- 0.22706 0.22963 0.23381 0.23932 0.24043 Eigenvalues --- 0.24115 0.24718 0.24794 0.24954 0.25026 Eigenvalues --- 0.25238 0.25410 0.25883 0.26550 0.27300 Eigenvalues --- 0.27970 0.28865 0.29462 0.30445 0.31698 Eigenvalues --- 0.32371 0.32808 0.33309 0.34511 0.34541 Eigenvalues --- 0.34555 0.34672 0.34719 0.34858 0.35076 Eigenvalues --- 0.35445 0.35488 0.35529 0.35562 0.35645 Eigenvalues --- 0.35713 0.35730 0.35999 0.36074 0.36271 Eigenvalues --- 0.36292 0.40398 0.41460 0.41994 0.42678 Eigenvalues --- 0.42968 0.43448 0.44537 0.45625 0.46337 Eigenvalues --- 0.46770 0.46840 0.47399 0.47714 0.47817 Eigenvalues --- 0.48028 0.48888 0.49648 0.49873 0.51892 Eigenvalues --- 0.52730 0.53701 0.54793 0.56314 0.61054 Eigenvalues --- 0.65026 0.65552 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.00121944D-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= 2.32793534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02467 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000004 0.000004 YES Predicted change in Energy=-1.187994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707108 2.595523 2 9 0 -3.549908 -0.986257 1.770198 3 9 0 -6.992727 -0.953914 -1.394695 4 8 0 -0.814901 0.232492 -1.269209 5 7 0 -2.113613 2.018082 0.699682 6 7 0 1.554234 -1.055081 0.250581 7 7 0 -1.845306 2.724895 -0.422782 8 7 0 -3.653268 3.571429 0.626076 9 7 0 8.627954 0.998989 -1.668099 10 6 0 -1.513031 -0.224054 -0.137162 11 6 0 -0.879500 -1.583701 0.285861 12 6 0 -1.361793 0.816091 1.000598 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817884 -2.562547 -0.891196 15 6 0 0.487908 -1.412389 0.896638 16 6 0 -3.943215 -0.798717 0.489560 17 6 0 -3.470731 -0.253377 -1.767726 18 6 0 2.656783 -0.986619 1.076199 19 6 0 -5.286717 -0.979874 0.211877 20 6 0 -4.810247 -0.424938 -2.099537 21 6 0 -3.197516 2.528915 1.301372 22 6 0 2.414572 -1.304183 2.384057 23 6 0 -5.696302 -0.785237 -1.097866 24 6 0 3.951401 -0.574437 0.500169 25 6 0 -2.795530 3.643941 -0.420666 26 6 0 5.149797 -0.724818 1.208851 27 6 0 3.986538 -0.017659 -0.784022 28 6 0 6.354432 -0.319836 0.656981 29 6 0 5.185965 0.388807 -1.347103 30 6 0 6.375615 0.240330 -0.625640 31 6 0 7.621260 0.659686 -1.202545 32 1 0 -1.532485 -2.000846 1.057463 33 1 0 -0.306868 1.078885 1.099854 34 1 0 -1.726905 0.428186 1.950456 35 1 0 -0.157113 -2.177647 -1.668627 36 1 0 -1.813181 -2.713641 -1.315795 37 1 0 -0.436471 -3.528698 -0.552627 38 1 0 -1.008380 1.180261 -1.368681 39 1 0 -2.756861 0.021763 -2.534257 40 1 0 -5.984100 -1.260600 0.990654 41 1 0 -5.164511 -0.283301 -3.113218 42 1 0 -3.605947 2.119105 2.213718 43 1 0 3.099178 -1.311037 3.219135 44 1 0 -2.864399 4.390475 -1.198564 45 1 0 5.151000 -1.172877 2.196296 46 1 0 3.059632 0.093921 -1.333924 47 1 0 7.278045 -0.440955 1.211327 48 1 0 5.205166 0.821641 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072392 3.497856 6.084811 2.958297 0.000000 6 N 2.560201 5.325996 8.704466 3.095223 4.806155 7 N 5.961599 4.635458 6.401109 2.826703 1.353329 8 N 7.156745 4.700234 5.976138 4.774614 2.188342 9 N 9.349087 12.808723 15.744658 9.482306 11.046547 10 C 3.851478 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371220 2.391855 3.829769 12 C 3.662309 2.937445 6.370068 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126944 6.400773 2.820487 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365406 17 C 6.249058 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245370 9.960896 4.363458 5.650370 19 C 6.540180 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939781 3.563763 5.813992 4.190263 1.340830 22 C 1.715963 6.004408 10.143911 5.112457 5.863363 23 C 7.495023 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619200 11.113436 5.147764 6.598892 25 C 7.097410 5.177616 6.301227 4.034960 2.088925 26 C 4.707195 8.721716 12.420622 6.529537 7.780739 27 C 4.968483 8.016248 11.036021 4.832370 6.599808 28 C 6.081089 9.988960 13.518805 7.444099 8.784957 29 C 6.286965 9.376771 12.252580 6.003407 7.754206 30 C 6.760403 10.283996 13.443595 7.219264 8.774046 31 C 8.191661 11.676529 14.704056 8.447233 10.011567 32 H 2.776257 2.367990 6.076462 3.303956 4.076457 33 H 3.337226 3.902753 7.419957 2.566503 2.075225 34 H 3.340734 2.314407 6.389767 3.352057 2.059550 35 H 4.386976 4.975538 6.949689 2.530017 5.200089 36 H 4.788842 3.939978 5.470883 3.111017 5.151855 37 H 3.828928 4.642522 7.093877 3.847499 5.928563 38 H 5.213361 4.583200 6.353565 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854533 40 H 6.946830 2.570650 2.607926 5.835831 5.080855 41 H 8.349688 5.191227 2.597194 4.752422 5.398383 42 H 5.817865 3.137375 5.825321 4.845619 2.128278 43 H 2.453020 6.812873 11.102320 6.152050 6.678613 44 H 8.044389 6.180025 6.756038 4.636191 3.129739 45 H 4.441315 8.713334 12.665436 7.041076 8.074446 46 H 4.896158 7.381624 10.107007 3.877551 5.882213 47 H 6.782586 10.856070 14.515834 8.491311 9.721723 48 H 7.107836 9.839737 12.362702 6.143020 8.015034 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611704 10.687316 12.755747 0.000000 10 C 3.201416 2.981322 4.423668 10.328561 0.000000 11 C 2.490732 4.472019 5.863864 10.043900 1.558509 12 C 3.545000 2.429676 3.603195 10.341684 1.548958 13 C 4.650868 3.361918 4.202152 11.775644 1.536026 14 C 3.033654 5.406667 6.925834 10.124820 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546496 16 C 5.508610 4.201123 4.381882 12.881053 2.574649 17 C 5.474173 3.649792 4.515833 12.163738 2.547977 18 C 1.379111 6.024209 7.797126 6.865034 4.409207 19 C 6.841474 5.096215 4.853254 14.179854 3.864428 20 C 6.813718 4.639378 4.973783 13.520316 3.842252 21 C 6.043866 2.199906 1.323092 12.288213 3.533512 22 C 2.313861 6.500644 7.980023 7.767283 4.790542 23 C 7.379797 5.254230 5.111408 14.446208 4.328699 24 C 2.457585 6.733443 8.662278 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791855 4.084919 26 C 3.735697 7.968326 9.812815 4.831762 6.815849 27 C 2.839498 6.454649 8.557836 4.833002 5.541325 28 C 4.873155 8.813171 10.737642 3.509159 7.908022 29 C 4.222189 7.466622 9.599717 3.510363 6.834918 30 C 5.068685 8.590562 10.641500 2.595248 7.917386 31 C 6.469993 9.720545 11.787158 1.159870 9.238577 32 H 3.327667 4.962016 5.977797 10.939022 2.141144 33 H 2.956141 2.719295 4.199481 9.354089 2.163952 34 H 3.981900 3.304716 3.917248 10.983754 2.197569 35 H 2.805748 5.332639 7.109193 9.341757 2.828502 36 H 4.067413 5.511458 6.830731 11.087156 2.770796 37 H 3.275185 6.411638 7.883459 10.193529 3.500324 38 H 3.766398 1.995261 4.085606 9.642688 1.934789 39 H 5.244088 3.549110 4.836463 11.459459 2.711753 40 H 7.577363 5.917059 5.377192 15.022877 4.726189 41 H 7.553298 5.225400 5.578988 13.927121 4.711021 42 H 6.368424 3.227688 2.152230 12.883768 3.923943 43 H 3.356289 7.348485 8.726853 7.732312 5.806783 44 H 7.160895 2.101082 2.149991 11.991531 4.924088 45 H 4.091015 8.426179 10.123693 5.633804 7.124226 46 H 2.469228 5.640091 7.810102 5.651285 4.737362 47 H 5.836283 9.794307 11.659132 3.490957 8.896543 48 H 4.854569 7.550528 9.738366 3.492779 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405047 5.888329 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867452 5.831146 20 C 4.741690 4.800293 2.438388 4.687048 6.166245 21 C 4.828879 2.528658 3.455449 6.032660 5.411104 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075013 2.792775 5.196201 6.528080 24 C 4.939853 5.514892 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159710 6.694668 8.324103 6.587919 4.722652 27 C 5.222592 5.699531 7.004524 5.437869 4.124354 28 C 7.352881 7.806954 9.420985 7.672596 5.972203 29 C 6.583861 6.969032 8.272495 6.705561 5.509121 30 C 7.536221 7.927398 9.399589 7.724835 6.301897 31 C 8.916898 9.250597 10.701081 9.038744 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066537 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223911 2.423015 2.715577 3.777948 3.753982 39 H 3.749009 3.882315 2.129819 3.624630 4.935217 40 H 5.163145 5.067392 3.424257 5.650329 6.474471 41 H 5.621929 5.709010 3.422468 5.387532 7.021654 42 H 4.986072 2.864565 3.751024 6.271495 5.564692 43 H 4.950588 5.417273 7.179491 5.814162 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021472 45 H 6.339201 6.913911 8.605730 6.862315 4.846741 46 H 4.577651 5.051785 6.142397 4.721013 3.722652 47 H 8.289023 8.733349 10.412801 8.629359 6.866489 48 H 7.050417 7.368187 8.507815 7.059131 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505459 4.151525 6.832460 4.226506 4.784593 22 C 6.653275 7.278618 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767527 1.475717 9.251504 9.140422 25 C 4.677917 4.178463 7.308243 5.290160 4.840813 26 C 9.121717 9.132129 2.510230 10.487128 10.499421 27 C 8.069266 7.525563 2.483456 9.376083 8.903925 28 C 10.310136 10.120150 3.780602 11.668338 11.500413 29 C 9.387517 8.690668 3.763104 10.676178 10.057465 30 C 10.430799 9.924648 4.269821 11.755863 11.302145 31 C 11.778253 11.143849 5.705176 13.088339 12.510930 32 H 2.753043 3.846054 4.310334 3.981414 4.816000 33 H 4.137738 4.473027 3.612491 5.461309 5.725209 34 H 2.924301 4.162971 4.688574 4.204468 5.161129 35 H 4.570972 3.833105 4.107387 5.593191 4.990924 36 H 3.385747 3.000768 5.355822 4.171951 3.851599 37 H 4.564669 4.627194 4.322437 5.532256 5.581772 38 H 3.997833 2.877104 4.909810 5.046634 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405900 4.636685 7.082462 4.054137 5.150404 43 H 7.570228 8.315716 2.212043 8.914959 9.572484 44 H 5.562493 4.717727 8.035618 6.057856 5.271269 45 H 9.260545 9.533792 2.740515 10.626434 10.873823 46 H 7.291212 6.553964 2.671806 8.555938 7.924038 47 H 11.250139 11.155543 4.655327 12.615965 12.533511 48 H 9.712343 8.761011 4.630357 10.947211 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834523 2.538387 9.781428 0.000000 25 C 2.090525 7.713337 5.337667 8.010227 0.000000 26 C 8.959519 3.032858 11.088844 1.400356 9.212471 27 C 7.902186 3.763369 9.718285 1.400137 7.715944 28 C 9.988510 4.412961 12.186725 2.421563 10.029689 29 C 9.048604 4.946553 10.948252 2.421653 8.669397 30 C 10.029748 5.208998 12.124602 2.794299 9.784503 31 C 11.260974 6.620430 13.396127 4.229676 10.864006 32 H 4.832241 4.221901 4.843606 5.693701 5.970240 33 H 3.240223 3.838544 6.111540 4.607163 3.883933 34 H 2.645197 4.510093 5.149832 5.945734 4.135851 35 H 6.341661 4.878601 5.739964 4.914657 6.512260 36 H 6.020825 5.792183 4.341067 6.411266 6.495007 37 H 6.910525 4.658436 5.957322 5.393465 7.551776 38 H 3.706800 5.654388 5.090494 5.583099 3.187846 39 H 4.603481 7.258902 3.369686 7.386743 4.193916 40 H 4.714023 8.513587 2.161183 9.971238 6.017750 41 H 5.591621 9.418318 2.143918 9.810259 5.318376 42 H 1.080340 6.927811 4.875589 8.203959 3.149902 43 H 7.620459 1.079855 9.811902 2.943067 8.517485 44 H 3.134654 8.551715 5.900661 8.601813 1.080361 45 H 9.176158 2.746003 11.343091 2.161946 9.653888 46 H 7.212898 4.024199 8.803126 2.146125 6.907939 47 H 10.888785 5.076793 13.182738 3.404427 10.992120 48 H 9.315876 5.884825 11.089141 3.404744 8.698481 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748079 4.815052 6.820958 6.052687 6.952416 34 H 7.012021 6.349770 8.218310 7.659192 8.504257 35 H 6.209178 4.755830 7.159618 5.936207 7.043506 36 H 7.668920 6.417776 8.736822 7.655992 8.732620 37 H 6.493916 5.651898 7.607648 6.898538 7.785591 38 H 6.942344 5.169723 7.782326 6.244740 7.480572 39 H 8.779720 6.966943 9.660039 8.039436 9.332347 40 H 11.148917 10.203333 12.378842 11.530655 12.554989 41 H 11.191969 9.446555 12.120304 10.521560 11.816799 42 H 9.260708 8.437893 10.372127 9.642152 10.546248 43 H 2.930859 4.299477 4.259553 5.300442 5.284324 44 H 9.807610 8.157134 10.517458 8.991317 10.145433 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266316 3.314917 0.000000 34 H 9.868293 2.595271 1.778606 0.000000 35 H 8.292815 3.058508 4.276904 4.727829 0.000000 36 H 10.020022 2.493837 4.742109 4.532870 1.776047 37 H 9.104504 2.475473 4.896663 4.856704 1.774496 38 H 8.646924 4.034885 2.568280 3.478299 3.477091 39 H 10.482643 4.300058 4.508518 4.619376 3.513603 40 H 13.914145 4.513236 6.141342 4.679415 6.470435 41 H 12.962092 5.791040 6.572839 6.161504 5.545216 42 H 11.825859 4.755014 3.634099 2.541518 6.740113 43 H 6.624518 5.157612 4.669499 5.284460 5.936721 44 H 11.129594 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830186 6.005075 7.066075 6.642534 46 H 4.598456 5.585188 4.269280 5.814622 3.952151 47 H 2.675067 8.948876 7.736488 9.076941 8.160381 48 H 2.675715 8.056725 6.502849 8.162329 6.180747 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139684 4.681543 2.399556 0.000000 40 H 4.982730 6.188875 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739076 2.495002 4.297511 42 H 6.247152 7.042437 4.523535 5.259568 4.309744 43 H 6.831117 5.625391 6.642789 8.316915 9.352786 44 H 7.182428 8.308151 3.712038 4.569604 6.816147 45 H 7.950381 6.657800 7.495617 9.291908 11.200523 46 H 5.623793 5.094755 4.210709 5.939495 9.435438 47 H 9.705764 8.494672 8.828908 10.721140 13.289282 48 H 7.925032 7.345150 6.299353 8.004442 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047885 0.000000 43 H 10.461524 7.598384 0.000000 44 H 5.549828 4.165655 9.358822 0.000000 45 H 11.635808 9.355296 2.296794 10.330662 0.000000 46 H 8.422868 7.817742 4.765062 7.319348 4.294304 47 H 13.173600 11.225862 4.717126 11.489973 2.455646 48 H 10.456943 10.003155 6.316391 8.897149 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190745830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769415913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003119 -0.000001998 2 9 0.000000298 -0.000002015 -0.000000397 3 9 -0.000000291 0.000001673 0.000000230 4 8 -0.000000203 0.000001509 0.000000505 5 7 -0.000000004 -0.000000782 0.000002666 6 7 0.000000060 -0.000000467 -0.000001364 7 7 0.000000126 0.000000480 0.000003524 8 7 0.000000265 -0.000000583 0.000004978 9 7 -0.000000326 0.000001738 -0.000000253 10 6 -0.000000047 0.000000128 0.000000111 11 6 0.000000018 -0.000000338 -0.000001546 12 6 0.000000191 -0.000001166 0.000001215 13 6 -0.000000133 0.000000544 0.000000163 14 6 -0.000000197 0.000000982 -0.000002687 15 6 0.000000103 -0.000000928 -0.000001590 16 6 0.000000167 -0.000000507 -0.000000145 17 6 -0.000000321 0.000002068 0.000000435 18 6 0.000000219 -0.000001265 -0.000001446 19 6 -0.000000027 -0.000000206 -0.000000111 20 6 -0.000000336 0.000002460 0.000000450 21 6 0.000000307 -0.000001457 0.000003572 22 6 0.000000408 -0.000002709 -0.000001825 23 6 -0.000000166 0.000001301 0.000000249 24 6 0.000000082 -0.000000676 -0.000001255 25 6 -0.000000124 0.000000303 0.000004737 26 6 0.000000160 -0.000001438 -0.000001650 27 6 -0.000000131 0.000000770 -0.000000605 28 6 0.000000090 -0.000000884 -0.000001280 29 6 -0.000000306 0.000001403 -0.000000397 30 6 -0.000000153 0.000000578 -0.000000728 31 6 -0.000000026 0.000001287 -0.000000556 32 1 0.000000185 -0.000001231 -0.000001905 33 1 0.000000210 -0.000001272 0.000001389 34 1 0.000000341 -0.000002227 0.000000897 35 1 -0.000000320 0.000001876 -0.000002346 36 1 -0.000000257 0.000001498 -0.000002674 37 1 -0.000000142 0.000000603 -0.000003856 38 1 -0.000000207 0.000001552 0.000001625 39 1 -0.000000445 0.000002913 0.000000623 40 1 0.000000172 -0.000001081 -0.000000274 41 1 -0.000000557 0.000003613 0.000000690 42 1 0.000000417 -0.000002469 0.000003167 43 1 0.000000553 -0.000003739 -0.000001942 44 1 -0.000000136 0.000001379 0.000005634 45 1 0.000000381 -0.000002603 -0.000002129 46 1 -0.000000206 0.000001440 -0.000000335 47 1 0.000000229 -0.000001503 -0.000001676 48 1 -0.000000377 0.000002567 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001545 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 0.000000056 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= 1.59D-11 DEPred=-1.19D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.83D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00208 0.00313 0.00357 0.00552 0.00582 Eigenvalues --- 0.00766 0.00948 0.01200 0.01452 0.01503 Eigenvalues --- 0.01672 0.01825 0.01915 0.02085 0.02101 Eigenvalues --- 0.02151 0.02163 0.02166 0.02194 0.02200 Eigenvalues --- 0.02209 0.02215 0.02216 0.02237 0.02250 Eigenvalues --- 0.02257 0.02277 0.02287 0.02311 0.02466 Eigenvalues --- 0.02479 0.02516 0.02723 0.03023 0.03886 Eigenvalues --- 0.04924 0.05010 0.05308 0.05555 0.05618 Eigenvalues --- 0.05689 0.05869 0.06458 0.06487 0.06748 Eigenvalues --- 0.07634 0.08287 0.08313 0.09310 0.12463 Eigenvalues --- 0.14635 0.15080 0.15748 0.15939 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16042 0.16058 0.16181 0.16323 0.17132 Eigenvalues --- 0.17641 0.19201 0.19502 0.21943 0.22185 Eigenvalues --- 0.22698 0.22937 0.23372 0.23911 0.24041 Eigenvalues --- 0.24177 0.24713 0.24789 0.24899 0.25015 Eigenvalues --- 0.25243 0.25445 0.25880 0.26569 0.27285 Eigenvalues --- 0.27985 0.28848 0.29432 0.30523 0.31719 Eigenvalues --- 0.32364 0.32741 0.33217 0.34511 0.34544 Eigenvalues --- 0.34548 0.34679 0.34716 0.34852 0.35056 Eigenvalues --- 0.35451 0.35487 0.35534 0.35566 0.35645 Eigenvalues --- 0.35720 0.35731 0.36000 0.36074 0.36266 Eigenvalues --- 0.36278 0.40353 0.41506 0.41989 0.42684 Eigenvalues --- 0.42956 0.43432 0.44484 0.45620 0.46336 Eigenvalues --- 0.46773 0.46889 0.47355 0.47717 0.47840 Eigenvalues --- 0.48024 0.48910 0.49656 0.49909 0.51890 Eigenvalues --- 0.52719 0.53722 0.54792 0.56284 0.60980 Eigenvalues --- 0.64953 0.65676 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.01977271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08103740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35949 -0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 -1.02912 D11 1.05638 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0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12317 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92758 -0.00000 0.00000 -0.00005 -0.00005 -2.92764 D90 0.21569 -0.00000 0.00000 -0.00005 -0.00005 0.21564 D91 0.22894 -0.00000 0.00000 -0.00006 -0.00006 0.22888 D92 -2.91097 -0.00000 0.00000 -0.00006 -0.00006 -2.91103 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02467 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00955 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.257864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760039 -1.707112 2.595513 2 9 0 -3.549904 -0.986271 1.770190 3 9 0 -6.992731 -0.953899 -1.394694 4 8 0 -0.814902 0.232498 -1.269212 5 7 0 -2.113611 2.018076 0.699694 6 7 0 1.554235 -1.055088 0.250574 7 7 0 -1.845316 2.724891 -0.422771 8 7 0 -3.653261 3.571429 0.626114 9 7 0 8.627957 0.998982 -1.668097 10 6 0 -1.513031 -0.224055 -0.137168 11 6 0 -0.879500 -1.583705 0.285847 12 6 0 -1.361790 0.816082 1.000598 13 6 0 -2.998514 -0.432729 -0.467581 14 6 0 -0.817883 -2.562545 -0.891216 15 6 0 0.487908 -1.412396 0.896627 16 6 0 -3.943214 -0.798721 0.489555 17 6 0 -3.470735 -0.253363 -1.767728 18 6 0 2.656781 -0.986621 1.076196 19 6 0 -5.286716 -0.979874 0.211873 20 6 0 -4.810252 -0.424919 -2.099537 21 6 0 -3.197504 2.528911 1.301401 22 6 0 2.414565 -1.304181 2.384053 23 6 0 -5.696305 -0.785226 -1.097867 24 6 0 3.951401 -0.574438 0.500168 25 6 0 -2.795538 3.643939 -0.420640 26 6 0 5.149787 -0.724754 1.208880 27 6 0 3.986548 -0.017725 -0.784052 28 6 0 6.354423 -0.319774 0.657011 29 6 0 5.185976 0.388738 -1.347132 30 6 0 6.375617 0.240326 -0.625640 31 6 0 7.621263 0.659680 -1.202544 32 1 0 -1.532486 -2.000854 1.057446 33 1 0 -0.306864 1.078875 1.099852 34 1 0 -1.726898 0.428171 1.950455 35 1 0 -0.157108 -2.177641 -1.668642 36 1 0 -1.813179 -2.713634 -1.315819 37 1 0 -0.436473 -3.528698 -0.552649 38 1 0 -1.008386 1.180266 -1.368681 39 1 0 -2.756866 0.021783 -2.534258 40 1 0 -5.984098 -1.260606 0.990650 41 1 0 -5.164517 -0.283273 -3.113216 42 1 0 -3.605923 2.119101 2.213752 43 1 0 3.099167 -1.311034 3.219135 44 1 0 -2.864414 4.390476 -1.198535 45 1 0 5.150983 -1.172758 2.196348 46 1 0 3.059651 0.093805 -1.333976 47 1 0 7.278029 -0.440842 1.211380 48 1 0 5.205186 0.821520 -2.340889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447063 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602024 4.266568 6.291967 0.000000 5 N 5.072378 3.497856 6.084809 2.958298 0.000000 6 N 2.560200 5.325993 8.704469 3.095228 4.806157 7 N 5.961590 4.635453 6.401095 2.826701 1.353329 8 N 7.156727 4.700237 5.976146 4.774621 2.188342 9 N 9.349089 12.808721 15.744662 9.482310 11.046551 10 C 3.851474 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113078 6.371222 2.391856 3.829769 12 C 3.662297 2.937446 6.370067 2.406595 1.449333 13 C 5.013314 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126943 6.400780 2.820488 5.019163 15 C 1.745602 4.153145 7.837112 3.015601 4.309852 16 C 5.232668 1.352736 3.588040 3.734035 3.365405 17 C 6.249056 3.613901 3.610313 2.745546 3.617926 18 C 2.534772 6.245364 9.960896 4.363459 5.650363 19 C 6.540173 2.333433 2.343548 4.864215 4.392524 20 C 7.397003 4.108330 2.353686 4.133335 4.590838 21 C 5.939761 3.563770 5.814004 4.190270 1.340830 22 C 1.715963 6.004397 10.143907 5.112454 5.863347 23 C 7.495018 3.587925 1.340626 4.989310 4.891361 24 C 3.982237 7.619195 11.113438 5.147766 6.598887 25 C 7.097398 5.177611 6.301216 4.034963 2.088924 26 C 4.707194 8.721702 12.420622 6.529532 7.780704 27 C 4.968486 8.016255 11.036026 4.832382 6.599844 28 C 6.081088 9.988947 13.518806 7.444095 8.784928 29 C 6.286968 9.376777 12.252585 6.003418 7.754239 30 C 6.760404 10.283993 13.443599 7.219267 8.774047 31 C 8.191663 11.676526 14.704060 8.447237 10.011570 32 H 2.776257 2.367986 6.076461 3.303956 4.076455 33 H 3.337216 3.902754 7.419956 2.566501 2.075225 34 H 3.340717 2.314410 6.389768 3.352057 2.059550 35 H 4.386977 4.975539 6.949700 2.530021 5.200093 36 H 4.788846 3.939980 5.470891 3.111016 5.151857 37 H 3.828935 4.642518 7.093881 3.847501 5.928563 38 H 5.213359 4.583198 6.353560 0.972417 2.490306 39 H 6.455405 4.491476 4.493675 2.327223 3.854531 40 H 6.946822 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191227 2.597195 4.752423 5.398381 42 H 5.817841 3.137391 5.825348 4.845628 2.128279 43 H 2.453019 6.812859 11.102314 6.152047 6.678594 44 H 8.044379 6.180019 6.756021 4.636192 3.129738 45 H 4.441312 8.713312 12.665436 7.041068 8.074387 46 H 4.896162 7.381641 10.107015 3.877575 5.882285 47 H 6.782585 10.856053 14.515834 8.491304 9.721677 48 H 7.107840 9.839750 12.362709 6.143037 8.015091 6 7 8 9 10 6 N 0.000000 7 N 5.128214 0.000000 8 N 6.975938 2.255095 0.000000 9 N 7.611704 10.687331 12.755752 0.000000 10 C 3.201418 2.981319 4.423673 10.328562 0.000000 11 C 2.490732 4.472017 5.863867 10.043899 1.558510 12 C 3.544999 2.429676 3.603195 10.341684 1.548958 13 C 4.650871 3.361910 4.202159 11.775647 1.536026 14 C 3.033653 5.406666 6.925843 10.124816 2.553499 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508610 4.201114 4.381887 12.881054 2.574649 17 C 5.474178 3.649780 4.515842 12.163743 2.547977 18 C 1.379111 6.024209 7.797116 6.865034 4.409205 19 C 6.841475 5.096205 4.853260 14.179855 3.864427 20 C 6.813723 4.639364 4.973792 13.520321 3.842253 21 C 6.043866 2.199907 1.323091 12.288211 3.533518 22 C 2.313861 6.500636 7.980002 7.767285 4.790536 23 C 7.379800 5.254216 5.111416 14.446212 4.328699 24 C 2.457585 6.733447 8.662272 5.389546 5.512620 25 C 6.438316 1.321959 1.355227 11.791869 4.084918 26 C 3.735702 7.968300 9.812771 4.831762 6.815841 27 C 2.839492 6.454696 8.557878 4.833002 5.541335 28 C 4.873159 8.813150 10.737604 3.509159 7.908015 29 C 4.222185 7.466667 9.599757 3.510363 6.834927 30 C 5.068685 8.590573 10.641500 2.595248 7.917387 31 C 6.469992 9.720558 11.787161 1.159870 9.238578 32 H 3.327666 4.962012 5.977798 10.939022 2.141144 33 H 2.956140 2.719298 4.199479 9.354087 2.163951 34 H 3.981895 3.304716 3.917247 10.983750 2.197569 35 H 2.805746 5.332641 7.109205 9.341751 2.828505 36 H 4.067411 5.511453 6.830741 11.087151 2.770796 37 H 3.275185 6.411637 7.883465 10.193527 3.500324 38 H 3.766407 1.995260 4.085612 9.642698 1.934789 39 H 5.244095 3.549098 4.836472 11.459465 2.711753 40 H 7.577362 5.917049 5.377197 15.022877 4.726188 41 H 7.553305 5.225385 5.578997 13.927128 4.711021 42 H 6.368420 3.227688 2.152230 12.883758 3.923952 43 H 3.356289 7.348474 8.726826 7.732317 5.806777 44 H 7.160904 2.101082 2.149991 11.991552 4.924086 45 H 4.091024 8.426129 10.123619 5.633804 7.124213 46 H 2.469216 5.640177 7.810186 5.651285 4.737383 47 H 5.836288 9.794270 11.659071 3.490958 8.896533 48 H 4.854563 7.550601 9.738439 3.492779 7.147311 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528625 0.000000 14 C 1.532123 3.910232 3.077456 0.000000 15 C 1.507383 2.897983 3.869877 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845166 4.491898 17 C 3.563913 3.640740 1.394828 3.624668 4.910498 18 C 3.672390 4.405039 5.888328 4.292730 2.217553 19 C 4.449004 4.387778 2.448857 4.867456 5.831144 20 C 4.741693 4.800293 2.438388 4.687056 6.166247 21 C 4.828882 2.528658 3.455460 6.032669 5.411100 22 C 3.915542 4.546463 6.180022 4.770701 2.436423 23 C 5.074824 5.075013 2.792775 5.196207 6.528080 24 C 4.939854 5.514887 7.018399 5.351129 3.585406 25 C 5.612361 3.474525 4.081988 6.530927 6.171121 26 C 6.159715 6.694640 8.324098 6.587940 4.722656 27 C 5.222586 5.699556 7.004532 5.437844 4.124351 28 C 7.352885 7.806930 9.420981 7.672613 5.972206 29 C 6.583856 6.969054 8.272502 6.705539 5.509119 30 C 7.536221 7.927397 9.399591 7.724833 6.301897 31 C 8.916897 9.250597 10.701083 9.038741 7.719118 32 H 1.093512 2.822675 2.633242 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181559 2.622860 34 H 2.745296 1.089040 2.864447 4.224427 3.066530 35 H 2.166711 4.187897 3.544129 1.090488 2.753589 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726466 38 H 3.223913 2.423016 2.715574 3.777949 3.753986 39 H 3.749012 3.882314 2.129819 3.624638 4.935220 40 H 5.163145 5.067392 3.424257 5.650332 6.474468 41 H 5.621932 5.709009 3.422469 5.387541 7.021657 42 H 4.986078 2.864565 3.751044 6.271507 5.564686 43 H 4.950588 5.417257 7.179485 5.814167 3.496139 44 H 6.467929 4.457617 4.880120 7.254463 7.021473 45 H 6.339212 6.913864 8.605722 6.862354 4.846748 46 H 4.577639 5.051837 6.142413 4.720963 3.722646 47 H 8.289030 8.733313 10.412795 8.629386 6.866493 48 H 7.050408 7.368225 8.507826 7.059094 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794999 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133718 2.424379 0.000000 21 C 3.505470 4.151537 6.832447 4.226518 4.784606 22 C 6.653268 7.278616 1.367481 8.008326 8.548313 23 C 2.365040 2.384272 8.633722 1.386027 1.385010 24 C 7.897807 7.767530 1.475717 9.251502 9.140425 25 C 4.677911 4.178457 7.308241 5.290151 4.840803 26 C 9.121709 9.132130 2.510231 10.487122 10.499424 27 C 8.069273 7.525570 2.483457 9.376088 8.903932 28 C 10.310129 10.120152 3.780602 11.668333 11.500416 29 C 9.387524 8.690675 3.763105 10.676184 10.057471 30 C 10.430798 9.924653 4.269822 11.755864 11.302150 31 C 11.778254 11.143854 5.705176 13.088340 12.510935 32 H 2.753041 3.846055 4.310334 3.981412 4.816000 33 H 4.137738 4.473025 3.612482 5.461308 5.725207 34 H 2.924304 4.162972 4.688562 4.204470 5.161131 35 H 4.570977 3.833117 4.107388 5.593198 4.990937 36 H 3.385752 3.000774 5.355824 4.171957 3.851607 37 H 4.564669 4.627200 4.322443 5.532256 5.581778 38 H 3.997831 2.877098 4.909814 5.046630 4.191057 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838910 2.163362 8.900482 3.399471 1.083103 42 H 3.405922 4.636706 7.082443 4.054162 5.150428 43 H 7.570218 8.315712 2.212044 8.914950 9.572480 44 H 5.562484 4.717716 8.035618 6.057843 5.271254 45 H 9.260532 9.533792 2.740516 10.626425 10.873826 46 H 7.291227 6.553976 2.671807 8.555950 7.924047 47 H 11.250129 11.155543 4.655328 12.615958 12.533513 48 H 9.712354 8.761021 4.630357 10.947221 10.095586 21 22 23 24 25 21 C 0.000000 22 C 6.881864 0.000000 23 C 4.794163 8.841905 0.000000 24 C 7.834512 2.538387 9.781429 0.000000 25 C 2.090524 7.713324 5.337657 8.010229 0.000000 26 C 8.959474 3.032855 11.088843 1.400356 9.212438 27 C 7.902219 3.763374 9.718291 1.400137 7.715993 28 C 9.988470 4.412959 12.186725 2.421563 10.029662 29 C 9.048636 4.946558 10.948258 2.421653 8.669446 30 C 10.029743 5.209000 12.124605 2.794299 9.784513 31 C 11.260971 6.620432 13.396130 4.229677 10.864019 32 H 4.832243 4.221902 4.843605 5.693701 5.970237 33 H 3.240220 3.838529 6.111539 4.607156 3.883934 34 H 2.645196 4.510074 5.149834 5.945724 4.135849 35 H 6.341672 4.878604 5.739974 4.914655 6.512267 36 H 6.020837 5.792187 4.341075 6.411266 6.495006 37 H 6.910530 4.658446 5.957326 5.393469 7.551777 38 H 3.706807 5.654386 5.090489 5.583105 3.187848 39 H 4.603492 7.258903 3.369686 7.386749 4.193911 40 H 4.714034 8.513579 2.161183 9.971235 6.017742 41 H 5.591634 9.418318 2.143918 9.810264 5.318367 42 H 1.080340 6.927780 4.875615 8.203942 3.149901 43 H 7.620430 1.079855 9.811896 2.943069 8.517469 44 H 3.134653 8.551706 5.900646 8.601819 1.080361 45 H 9.176084 2.745994 11.343089 2.161946 9.653828 46 H 7.212970 4.024207 8.803135 2.146125 6.908029 47 H 10.888724 5.076789 13.182736 3.404427 10.992073 48 H 9.315936 5.884832 11.089149 3.404744 8.698562 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804714 6.146841 8.074014 7.525283 8.390099 33 H 5.748044 4.815082 6.820929 6.052712 6.952413 34 H 7.011988 6.349789 8.218282 7.659208 8.504252 35 H 6.209199 4.755799 7.159634 5.936179 7.043502 36 H 7.668940 6.417751 8.736838 7.655969 8.732617 37 H 6.493950 5.651866 7.607676 6.898510 7.785592 38 H 6.942335 5.169753 7.782320 6.244766 7.480581 39 H 8.779725 6.966952 9.660043 8.039444 9.332354 40 H 11.148909 10.203338 12.378836 11.530660 12.554989 41 H 11.191975 9.446561 12.120310 10.521567 11.816806 42 H 9.260656 8.437918 10.372080 9.642175 10.546235 43 H 2.930852 4.299488 4.259550 5.300452 5.284329 44 H 9.807581 8.157188 10.517436 8.991372 10.145449 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266314 3.314918 0.000000 34 H 9.868288 2.595270 1.778606 0.000000 35 H 8.292810 3.058508 4.276902 4.727829 0.000000 36 H 10.020018 2.493838 4.742107 4.532872 1.776047 37 H 9.104503 2.475472 4.896662 4.856701 1.774496 38 H 8.646933 4.034885 2.568281 3.478300 3.477096 39 H 10.482649 4.300059 4.508516 4.619377 3.513617 40 H 13.914145 4.513234 6.141342 4.679417 6.470441 41 H 12.962099 5.791041 6.572837 6.161505 5.545230 42 H 11.825848 4.755020 3.634093 2.541516 6.740126 43 H 6.624523 5.157612 4.669483 5.284438 5.936724 44 H 11.129613 6.907429 4.773923 5.187479 7.119738 45 H 4.583948 6.830197 6.005019 7.066023 6.642572 46 H 4.598456 5.585178 4.269345 5.814666 3.952089 47 H 2.675067 8.948882 7.736445 9.076900 8.160408 48 H 2.675714 8.056718 6.502894 8.162362 6.180703 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813246 0.000000 39 H 3.139689 4.681551 2.399549 0.000000 40 H 4.982736 6.188874 6.023455 4.948185 0.000000 41 H 4.513176 6.280421 4.739069 2.495002 4.297512 42 H 6.247169 7.042445 4.523542 5.259586 4.309770 43 H 6.831122 5.625401 6.642787 8.316914 9.352775 44 H 7.182424 8.308152 3.712039 4.569595 6.816134 45 H 7.950418 6.657860 7.495597 9.291912 11.200511 46 H 5.623745 5.094692 4.210763 5.939506 9.435450 47 H 9.705790 8.494715 8.828894 10.721144 13.289272 48 H 7.924994 7.345102 6.299394 8.004451 11.858941 41 42 43 44 45 41 H 0.000000 42 H 6.047909 0.000000 43 H 10.461522 7.598345 0.000000 44 H 5.549811 4.165655 9.358810 0.000000 45 H 11.635815 9.355214 2.296771 10.330605 0.000000 46 H 8.422875 7.817804 4.765076 7.319444 4.294304 47 H 13.173606 11.225794 4.717117 11.489929 2.455644 48 H 10.456950 10.003205 6.316404 8.897239 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191361215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770031512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 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 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3470 3240. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000391 -0.000002830 -0.000001921 2 9 0.000000285 -0.000002021 -0.000000302 3 9 -0.000000341 0.000001655 0.000000201 4 8 -0.000000264 0.000001259 0.000000520 5 7 0.000000164 -0.000000792 0.000003007 6 7 -0.000000148 -0.000000239 -0.000001269 7 7 -0.000000451 0.000000434 0.000003583 8 7 0.000000301 -0.000000784 0.000004554 9 7 -0.000000377 0.000001716 -0.000000242 10 6 0.000000005 0.000000184 0.000000200 11 6 0.000000168 -0.000000468 -0.000001591 12 6 0.000000276 -0.000001105 0.000001260 13 6 -0.000000039 0.000000514 0.000000200 14 6 -0.000000235 0.000001160 -0.000002610 15 6 0.000000215 -0.000001087 -0.000001755 16 6 0.000000203 -0.000000475 -0.000000186 17 6 -0.000000331 0.000002054 0.000000343 18 6 0.000000282 -0.000001290 -0.000001438 19 6 -0.000000233 -0.000000183 -0.000000290 20 6 -0.000000381 0.000002411 0.000000463 21 6 0.000000352 -0.000001683 0.000003564 22 6 0.000000396 -0.000002885 -0.000001859 23 6 0.000000000 0.000001305 0.000000447 24 6 0.000000084 -0.000000695 -0.000001298 25 6 0.000000158 0.000000883 0.000004668 26 6 0.000000191 -0.000001427 -0.000001715 27 6 -0.000000115 0.000000783 -0.000000525 28 6 0.000000093 -0.000000824 -0.000001643 29 6 -0.000000098 0.000001453 -0.000000260 30 6 -0.000000135 0.000000541 -0.000000639 31 6 -0.000000109 0.000001268 -0.000000508 32 1 0.000000145 -0.000001270 -0.000001896 33 1 0.000000253 -0.000001253 0.000001436 34 1 0.000000324 -0.000002234 0.000000879 35 1 -0.000000324 0.000001876 -0.000002373 36 1 -0.000000310 0.000001499 -0.000002708 37 1 -0.000000123 0.000000601 -0.000003880 38 1 -0.000000177 0.000001587 0.000001654 39 1 -0.000000439 0.000002885 0.000000599 40 1 0.000000213 -0.000001058 -0.000000273 41 1 -0.000000535 0.000003597 0.000000711 42 1 0.000000373 -0.000002558 0.000003190 43 1 0.000000558 -0.000003777 -0.000001943 44 1 -0.000000182 0.000001412 0.000005621 45 1 0.000000387 -0.000002684 -0.000002114 46 1 -0.000000274 0.000001498 -0.000000329 47 1 0.000000203 -0.000001557 -0.000001698 48 1 -0.000000395 0.000002604 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001549 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 0.000000096 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= -4.50D-11 DEPred=-2.26D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.17D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00243 0.00318 0.00341 0.00459 0.00568 Eigenvalues --- 0.00758 0.00975 0.01166 0.01455 0.01508 Eigenvalues --- 0.01648 0.01820 0.01919 0.02089 0.02101 Eigenvalues --- 0.02151 0.02163 0.02165 0.02194 0.02200 Eigenvalues --- 0.02210 0.02213 0.02216 0.02241 0.02250 Eigenvalues --- 0.02257 0.02276 0.02287 0.02309 0.02468 Eigenvalues --- 0.02510 0.02518 0.02762 0.03206 0.03880 Eigenvalues --- 0.04909 0.05016 0.05322 0.05580 0.05618 Eigenvalues --- 0.05690 0.05886 0.06487 0.06496 0.06750 Eigenvalues --- 0.07621 0.08169 0.08296 0.09316 0.12433 Eigenvalues --- 0.14689 0.14963 0.15638 0.15938 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16064 0.16162 0.16296 0.17125 Eigenvalues --- 0.17550 0.19266 0.19735 0.21943 0.22281 Eigenvalues --- 0.22706 0.23063 0.23382 0.23922 0.23972 Eigenvalues --- 0.24208 0.24732 0.24778 0.24942 0.25034 Eigenvalues --- 0.25242 0.25479 0.25890 0.26518 0.27448 Eigenvalues --- 0.27973 0.28953 0.29417 0.30280 0.31747 Eigenvalues --- 0.32374 0.32737 0.33666 0.34397 0.34513 Eigenvalues --- 0.34551 0.34645 0.34693 0.34856 0.35070 Eigenvalues --- 0.35447 0.35489 0.35528 0.35575 0.35653 Eigenvalues --- 0.35699 0.35740 0.35995 0.36062 0.36246 Eigenvalues --- 0.36402 0.40233 0.41375 0.41975 0.42656 Eigenvalues --- 0.42962 0.43437 0.44646 0.45642 0.46438 Eigenvalues --- 0.46698 0.46849 0.47394 0.47711 0.47772 Eigenvalues --- 0.48056 0.49050 0.49665 0.50048 0.51842 Eigenvalues --- 0.52720 0.53745 0.54794 0.56246 0.61001 Eigenvalues --- 0.65003 0.65748 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.65931218D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43253687D-03 Quartic linear search produced a step of -0.17846. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 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-0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.540982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707118 2.595513 2 9 0 -3.549908 -0.986266 1.770192 3 9 0 -6.992728 -0.953912 -1.394699 4 8 0 -0.814904 0.232505 -1.269208 5 7 0 -2.113622 2.018080 0.699695 6 7 0 1.554236 -1.055075 0.250577 7 7 0 -1.845327 2.724895 -0.422771 8 7 0 -3.653270 3.571434 0.626116 9 7 0 8.627961 0.998972 -1.668102 10 6 0 -1.513032 -0.224049 -0.137164 11 6 0 -0.879498 -1.583698 0.285849 12 6 0 -1.361797 0.816089 1.000602 13 6 0 -2.998514 -0.432728 -0.467580 14 6 0 -0.817878 -2.562533 -0.891217 15 6 0 0.487909 -1.412388 0.896630 16 6 0 -3.943216 -0.798720 0.489556 17 6 0 -3.470733 -0.253368 -1.767728 18 6 0 2.656784 -0.986621 1.076197 19 6 0 -5.286717 -0.979878 0.211872 20 6 0 -4.810249 -0.424929 -2.099539 21 6 0 -3.197513 2.528916 1.301403 22 6 0 2.414571 -1.304195 2.384052 23 6 0 -5.696303 -0.785234 -1.097869 24 6 0 3.951404 -0.574440 0.500168 25 6 0 -2.795547 3.643945 -0.420639 26 6 0 5.149791 -0.724753 1.208881 27 6 0 3.986552 -0.017732 -0.784053 28 6 0 6.354426 -0.319776 0.657010 29 6 0 5.185981 0.388730 -1.347135 30 6 0 6.375621 0.240320 -0.625642 31 6 0 7.621267 0.659672 -1.202547 32 1 0 -1.532483 -2.000851 1.057446 33 1 0 -0.306872 1.078886 1.099859 34 1 0 -1.726907 0.428177 1.950458 35 1 0 -0.157102 -2.177627 -1.668640 36 1 0 -1.813173 -2.713621 -1.315823 37 1 0 -0.436468 -3.528688 -0.552654 38 1 0 -1.008391 1.180273 -1.368678 39 1 0 -2.756863 0.021778 -2.534258 40 1 0 -5.984099 -1.260609 0.990648 41 1 0 -5.164513 -0.283287 -3.113219 42 1 0 -3.605933 2.119106 2.213753 43 1 0 3.099175 -1.311062 3.219131 44 1 0 -2.864425 4.390481 -1.198533 45 1 0 5.150986 -1.172753 2.196352 46 1 0 3.059655 0.093798 -1.333978 47 1 0 7.278032 -0.440843 1.211380 48 1 0 5.205191 0.821510 -2.340892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497854 6.084809 2.958298 0.000000 6 N 2.560200 5.325997 8.704468 3.095227 4.806159 7 N 5.961604 4.635450 6.401094 2.826701 1.353329 8 N 7.156743 4.700237 5.976155 4.774623 2.188342 9 N 9.349090 12.808728 15.744664 9.482314 11.046567 10 C 3.851479 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113083 6.371221 2.391855 3.829769 12 C 3.662310 2.937445 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921588 4.126948 6.400776 2.820483 5.019161 15 C 1.745602 4.153150 7.837112 3.015601 4.309855 16 C 5.232674 1.352736 3.588040 3.734034 3.365403 17 C 6.249057 3.613902 3.610313 2.745546 3.617928 18 C 2.534772 6.245371 9.960898 4.363463 5.650376 19 C 6.540178 2.333433 2.343548 4.864215 4.392523 20 C 7.397004 4.108330 2.353686 4.133334 4.590839 21 C 5.939777 3.563770 5.814010 4.190271 1.340830 22 C 1.715963 6.004407 10.143911 5.112461 5.863369 23 C 7.495021 3.587925 1.340626 4.989309 4.891361 24 C 3.982238 7.619202 11.113440 5.147771 6.598902 25 C 7.097413 5.177611 6.301223 4.034965 2.088925 26 C 4.707194 8.721709 12.420624 6.529537 7.780717 27 C 4.968487 8.016262 11.036028 4.832388 6.599861 28 C 6.081089 9.988955 13.518808 7.444100 8.784943 29 C 6.286969 9.376785 12.252588 6.003424 7.754256 30 C 6.760405 10.284000 13.443601 7.219272 8.774064 31 C 8.191664 11.676534 14.704062 8.447242 10.011586 32 H 2.776257 2.367993 6.076461 3.303955 4.076459 33 H 3.337230 3.902753 7.419957 2.566503 2.075226 34 H 3.340733 2.314407 6.389767 3.352057 2.059550 35 H 4.386973 4.975544 6.949698 2.530016 5.200090 36 H 4.788844 3.939986 5.470886 3.111008 5.151852 37 H 3.828930 4.642524 7.093875 3.847497 5.928563 38 H 5.213366 4.583198 6.353559 0.972417 2.490306 39 H 6.455405 4.491477 4.493675 2.327222 3.854535 40 H 6.946827 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398384 42 H 5.817858 3.137391 5.825354 4.845630 2.128279 43 H 2.453019 6.812872 11.102320 6.152057 6.678622 44 H 8.044394 6.180019 6.756028 4.636194 3.129739 45 H 4.441313 8.713320 12.665438 7.041072 8.074399 46 H 4.896163 7.381648 10.107017 3.877582 5.882302 47 H 6.782585 10.856060 14.515836 8.491309 9.721691 48 H 7.107840 9.839757 12.362711 6.143042 8.015108 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975939 2.255094 0.000000 9 N 7.611703 10.687349 12.755769 0.000000 10 C 3.201419 2.981318 4.423675 10.328567 0.000000 11 C 2.490732 4.472017 5.863870 10.043898 1.558509 12 C 3.545002 2.429677 3.603195 10.341697 1.548958 13 C 4.650871 3.361908 4.202164 11.775650 1.536027 14 C 3.033652 5.406661 6.925843 10.124808 2.553496 15 C 1.296961 4.929697 6.485447 8.868650 2.546497 16 C 5.508611 4.201112 4.381891 12.881058 2.574649 17 C 5.474176 3.649781 4.515851 12.163744 2.547977 18 C 1.379111 6.024223 7.797129 6.865035 4.409210 19 C 6.841475 5.096202 4.853265 14.179859 3.864428 20 C 6.813721 4.639364 4.973802 13.520322 3.842253 21 C 6.043868 2.199906 1.323092 12.288227 3.533520 22 C 2.313860 6.500657 7.980024 7.767286 4.790544 23 C 7.379799 5.254215 5.111425 14.446214 4.328699 24 C 2.457585 6.733463 8.662286 5.389546 5.512625 25 C 6.438318 1.321959 1.355227 11.791887 4.084921 26 C 3.735703 7.968314 9.812783 4.831762 6.815846 27 C 2.839491 6.454715 8.557895 4.833001 5.541341 28 C 4.873159 8.813166 10.737619 3.509160 7.908020 29 C 4.222183 7.466686 9.599775 3.510362 6.834933 30 C 5.068685 8.590592 10.641517 2.595248 7.917392 31 C 6.469992 9.720576 11.787178 1.159870 9.238584 32 H 3.327666 4.962014 5.977804 10.939021 2.141144 33 H 2.956144 2.719300 4.199478 9.354102 2.163952 34 H 3.981900 3.304716 3.917247 10.983764 2.197568 35 H 2.805743 5.332636 7.109205 9.341740 2.828504 36 H 4.067410 5.511445 6.830739 11.087142 2.770792 37 H 3.275186 6.411634 7.883466 10.193518 3.500323 38 H 3.766407 1.995259 4.085614 9.642707 1.934789 39 H 5.244091 3.549101 4.836483 11.459466 2.711753 40 H 7.577364 5.917045 5.377201 15.022881 4.726189 41 H 7.553302 5.225387 5.579010 13.927128 4.711021 42 H 6.368424 3.227688 2.152230 12.883775 3.923955 43 H 3.356289 7.348503 8.726856 7.732320 5.806787 44 H 7.160905 2.101082 2.149990 11.991570 4.924089 45 H 4.091027 8.426141 10.123629 5.633804 7.124218 46 H 2.469213 5.640197 7.810204 5.651284 4.737389 47 H 5.836289 9.794285 11.659085 3.490959 8.896538 48 H 4.854560 7.550620 9.738457 3.492778 7.147316 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845167 4.491900 17 C 3.563910 3.640741 1.394828 3.624659 4.910496 18 C 3.672390 4.405051 5.888331 4.292726 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828885 2.528658 3.455464 6.032669 5.411104 22 C 3.915542 4.546481 6.180028 4.770695 2.436423 23 C 5.074823 5.075013 2.792774 5.196203 6.528080 24 C 4.939853 5.514899 7.018403 5.351123 3.585406 25 C 5.612363 3.474527 4.081992 6.530926 6.171125 26 C 6.159716 6.694651 8.324102 6.587937 4.722656 27 C 5.222585 5.699569 7.004537 5.437835 4.124351 28 C 7.352885 7.806942 9.420985 7.672608 5.972206 29 C 6.583855 6.969067 8.272507 6.705530 5.509118 30 C 7.536220 7.927409 9.399595 7.724827 6.301897 31 C 8.916896 9.250609 10.701087 9.038733 7.719117 32 H 1.093512 2.822679 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622865 34 H 2.745298 1.089039 2.864445 4.224428 3.066535 35 H 2.166711 4.187896 3.544128 1.090488 2.753587 36 H 2.171135 4.245988 2.706848 1.092579 3.447192 37 H 2.163873 4.705945 4.019488 1.092498 2.726467 38 H 3.223911 2.423017 2.715573 3.777944 3.753987 39 H 3.749007 3.882315 2.129819 3.624626 4.935217 40 H 5.163146 5.067391 3.424257 5.650334 6.474470 41 H 5.621929 5.709010 3.422469 5.387531 7.021654 42 H 4.986082 2.864566 3.751048 6.271510 5.564692 43 H 4.950588 5.417279 7.179493 5.814159 3.496139 44 H 6.467932 4.457619 4.880125 7.254461 7.021477 45 H 6.339214 6.913874 8.605726 6.862354 4.846750 46 H 4.577637 5.051852 6.142417 4.720953 3.722645 47 H 8.289030 8.733324 10.412798 8.629382 6.866494 48 H 7.050407 7.368238 8.507831 7.059084 6.142035 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.795001 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505472 4.151544 6.832460 4.226522 4.784613 22 C 6.653275 7.278620 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633724 1.386026 1.385010 24 C 7.897812 7.767532 1.475717 9.251507 9.140426 25 C 4.677913 4.178465 7.308254 5.290154 4.840813 26 C 9.121714 9.132132 2.510231 10.487126 10.499425 27 C 8.069278 7.525573 2.483457 9.376093 8.903933 28 C 10.310134 10.120154 3.780602 11.668338 11.500417 29 C 9.387529 8.690678 3.763105 10.676188 10.057473 30 C 10.430804 9.924655 4.269823 11.755869 11.302151 31 C 11.778259 11.143856 5.705177 13.088344 12.510937 32 H 2.753044 3.846052 4.310334 3.981414 4.815998 33 H 4.137737 4.473027 3.612497 5.461308 5.725209 34 H 2.924301 4.162972 4.688575 4.204467 5.161130 35 H 4.570979 3.833111 4.107382 5.593200 4.990932 36 H 3.385752 3.000761 5.355820 4.171957 3.851595 37 H 4.564669 4.627190 4.322438 5.532255 5.581768 38 H 3.997830 2.877098 4.909822 5.046629 4.191056 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838910 2.163361 8.900482 3.399471 1.083103 42 H 3.405925 4.636712 7.082457 4.054166 5.150435 43 H 7.570227 8.315718 2.212044 8.914958 9.572485 44 H 5.562486 4.717725 8.035631 6.057846 5.271264 45 H 9.260537 9.533794 2.740517 10.626430 10.873827 46 H 7.291232 6.553978 2.671807 8.555955 7.924049 47 H 11.250133 11.155545 4.655328 12.615962 12.533514 48 H 9.712359 8.761023 4.630357 10.947225 10.095588 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794168 8.841910 0.000000 24 C 7.834527 2.538388 9.781432 0.000000 25 C 2.090525 7.713346 5.337663 8.010244 0.000000 26 C 8.959487 3.032854 11.088846 1.400356 9.212451 27 C 7.902236 3.763376 9.718293 1.400137 7.716011 28 C 9.988485 4.412959 12.186727 2.421563 10.029677 29 C 9.048653 4.946560 10.948261 2.421653 8.669464 30 C 10.029759 5.209002 12.124608 2.794300 9.784530 31 C 11.260988 6.620434 13.396133 4.229677 10.864037 32 H 4.832249 4.221901 4.843604 5.693701 5.970242 33 H 3.240218 3.838551 6.111540 4.607171 3.883935 34 H 2.645195 4.510095 5.149832 5.945738 4.135850 35 H 6.341672 4.878596 5.739972 4.914647 6.512265 36 H 6.020835 5.792182 4.341069 6.411261 6.495003 37 H 6.910532 4.658437 5.957320 5.393463 7.551778 38 H 3.706808 5.654399 5.090488 5.583115 3.187850 39 H 4.603500 7.258905 3.369686 7.386750 4.193922 40 H 4.714035 8.513585 2.161183 9.971240 6.017744 41 H 5.591642 9.418320 2.143918 9.810264 5.318378 42 H 1.080340 6.927803 4.875621 8.203956 3.149902 43 H 7.620459 1.079855 9.811902 2.943070 8.517498 44 H 3.134654 8.551727 5.900652 8.601834 1.080361 45 H 9.176095 2.745992 11.343092 2.161947 9.653839 46 H 7.212987 4.024210 8.803138 2.146125 6.908048 47 H 10.888738 5.076789 13.182739 3.404427 10.992087 48 H 9.315953 5.884834 11.089152 3.404744 8.698581 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804715 6.146840 8.074014 7.525282 8.390098 33 H 5.748057 4.815100 6.820943 6.052729 6.952428 34 H 7.012001 6.349803 8.218296 7.659222 8.504266 35 H 6.209193 4.755787 7.159627 5.936168 7.043492 36 H 7.668937 6.417742 8.736832 7.655960 8.732609 37 H 6.493947 5.651855 7.607671 6.898500 7.785583 38 H 6.942343 5.169764 7.782328 6.244778 7.480592 39 H 8.779725 6.966953 9.660044 8.039446 9.332355 40 H 11.148914 10.203343 12.378841 11.530665 12.554994 41 H 11.191975 9.446562 12.120310 10.521568 11.816806 42 H 9.260669 8.437935 10.372094 9.642192 10.546252 43 H 2.930851 4.299491 4.259550 5.300456 5.284331 44 H 9.807595 8.157207 10.517451 8.991392 10.145467 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266329 3.314921 0.000000 34 H 9.868302 2.595274 1.778606 0.000000 35 H 8.292800 3.058508 4.276902 4.727829 0.000000 36 H 10.020010 2.493839 4.742106 4.532871 1.776047 37 H 9.104494 2.475471 4.896665 4.856705 1.774496 38 H 8.646943 4.034885 2.568284 3.478300 3.477090 39 H 10.482650 4.300055 4.508519 4.619377 3.513607 40 H 13.914150 4.513237 6.141341 4.679414 6.470443 41 H 12.962099 5.791037 6.572840 6.161504 5.545223 42 H 11.825865 4.755027 3.634091 2.541516 6.740128 43 H 6.624526 5.157611 4.669509 5.284463 5.936715 44 H 11.129631 6.907434 4.773924 5.187480 7.119736 45 H 4.583948 6.830199 6.005030 7.066035 6.642570 46 H 4.598456 5.585177 4.269364 5.814680 3.952075 47 H 2.675068 8.948882 7.736457 9.076913 8.160401 48 H 2.675714 8.056716 6.502910 8.162375 6.180690 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976540 4.813242 0.000000 39 H 3.139672 4.681537 2.399551 0.000000 40 H 4.982738 6.188875 6.023454 4.948185 0.000000 41 H 4.513162 6.280408 4.739070 2.495002 4.297511 42 H 6.247171 7.042449 4.523543 5.259593 4.309772 43 H 6.831116 5.625389 6.642803 8.316919 9.352784 44 H 7.182420 8.308151 3.712041 4.569606 6.816136 45 H 7.950418 6.657861 7.495605 9.291913 11.200516 46 H 5.623734 5.094678 4.210775 5.939507 9.435454 47 H 9.705786 8.494711 8.828902 10.721145 13.289276 48 H 7.924982 7.345089 6.299405 8.004453 11.858945 41 42 43 44 45 41 H 0.000000 42 H 6.047917 0.000000 43 H 10.461526 7.598375 0.000000 44 H 5.549823 4.165655 9.358839 0.000000 45 H 11.635816 9.355226 2.296766 10.330616 0.000000 46 H 8.422875 7.817821 4.765081 7.319464 4.294304 47 H 13.173606 11.225808 4.717116 11.489943 2.455644 48 H 10.456951 10.003222 6.316408 8.897260 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627751 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4182106487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3760777095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2484 957. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000504 -0.000003131 -0.000001962 2 9 0.000000333 -0.000001996 -0.000000399 3 9 -0.000000253 0.000001693 0.000000240 4 8 -0.000000297 0.000001589 0.000000527 5 7 0.000000098 -0.000000657 0.000002741 6 7 0.000000016 -0.000000637 -0.000001452 7 7 0.000000231 0.000000635 0.000003587 8 7 0.000000150 -0.000000681 0.000005055 9 7 -0.000000167 0.000001780 -0.000000298 10 6 -0.000000067 0.000000144 0.000000012 11 6 0.000000002 -0.000000276 -0.000001500 12 6 0.000000171 -0.000001282 0.000001220 13 6 -0.000000145 0.000000543 0.000000308 14 6 -0.000000162 0.000000950 -0.000002646 15 6 0.000000174 -0.000001050 -0.000001679 16 6 0.000000169 -0.000000487 -0.000000271 17 6 -0.000000324 0.000002030 0.000000432 18 6 0.000000269 -0.000001364 -0.000001469 19 6 0.000000032 -0.000000204 -0.000000034 20 6 -0.000000271 0.000002482 0.000000421 21 6 0.000000079 -0.000001431 0.000003548 22 6 0.000000276 -0.000002516 -0.000001755 23 6 -0.000000312 0.000001252 0.000000222 24 6 0.000000075 -0.000000624 -0.000001232 25 6 -0.000000013 0.000000207 0.000004610 26 6 0.000000184 -0.000001701 -0.000001662 27 6 -0.000000151 0.000000984 -0.000000511 28 6 0.000000198 -0.000000804 -0.000001459 29 6 -0.000000192 0.000001464 -0.000000411 30 6 -0.000000020 0.000000595 -0.000000734 31 6 -0.000000412 0.000001177 -0.000000420 32 1 0.000000157 -0.000001169 -0.000001905 33 1 0.000000205 -0.000001300 0.000001342 34 1 0.000000387 -0.000002219 0.000000916 35 1 -0.000000349 0.000001873 -0.000002345 36 1 -0.000000249 0.000001476 -0.000002659 37 1 -0.000000122 0.000000598 -0.000003849 38 1 -0.000000156 0.000001543 0.000001633 39 1 -0.000000458 0.000002917 0.000000622 40 1 0.000000153 -0.000001068 -0.000000276 41 1 -0.000000555 0.000003611 0.000000688 42 1 0.000000468 -0.000002520 0.000003126 43 1 0.000000539 -0.000003675 -0.000001921 44 1 -0.000000135 0.000001386 0.000005633 45 1 0.000000377 -0.000002613 -0.000002179 46 1 -0.000000235 0.000001437 -0.000000331 47 1 0.000000196 -0.000001523 -0.000001684 48 1 -0.000000399 0.000002560 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 Search for a local minimum. Step number 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= 6.14D-11 DEPred=-2.54D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00260 0.00311 0.00338 0.00494 0.00569 Eigenvalues --- 0.00761 0.00950 0.01190 0.01455 0.01503 Eigenvalues --- 0.01647 0.01822 0.01920 0.02084 0.02101 Eigenvalues --- 0.02151 0.02163 0.02166 0.02194 0.02200 Eigenvalues --- 0.02210 0.02216 0.02217 0.02240 0.02249 Eigenvalues --- 0.02259 0.02276 0.02287 0.02312 0.02470 Eigenvalues --- 0.02492 0.02519 0.02752 0.03154 0.03878 Eigenvalues --- 0.04912 0.05033 0.05304 0.05562 0.05618 Eigenvalues --- 0.05690 0.05919 0.06489 0.06504 0.06759 Eigenvalues --- 0.07612 0.08169 0.08293 0.09309 0.12437 Eigenvalues --- 0.14537 0.15005 0.15692 0.15941 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16041 0.16063 0.16162 0.16308 0.17115 Eigenvalues --- 0.17535 0.19254 0.19882 0.21942 0.22203 Eigenvalues --- 0.22720 0.22937 0.23365 0.23948 0.24042 Eigenvalues --- 0.24176 0.24736 0.24825 0.24988 0.25103 Eigenvalues --- 0.25258 0.25527 0.25881 0.26496 0.27368 Eigenvalues --- 0.28001 0.28849 0.29463 0.30390 0.31686 Eigenvalues --- 0.32420 0.32766 0.33347 0.34500 0.34512 Eigenvalues --- 0.34548 0.34655 0.34703 0.34863 0.35055 Eigenvalues --- 0.35441 0.35488 0.35529 0.35573 0.35650 Eigenvalues --- 0.35689 0.35730 0.35998 0.36063 0.36259 Eigenvalues --- 0.36322 0.40142 0.41427 0.41983 0.42664 Eigenvalues --- 0.42959 0.43453 0.44498 0.45678 0.46402 Eigenvalues --- 0.46759 0.46869 0.47429 0.47706 0.47798 Eigenvalues --- 0.48072 0.48963 0.49673 0.50042 0.51920 Eigenvalues --- 0.52701 0.53732 0.54761 0.56283 0.61052 Eigenvalues --- 0.65068 0.65457 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.56857087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60318946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 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0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00001 0.00001 0.02468 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 0.00001 0.00001 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.954936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707104 2.595525 2 9 0 -3.549906 -0.986256 1.770198 3 9 0 -6.992729 -0.953908 -1.394691 4 8 0 -0.814900 0.232487 -1.269211 5 7 0 -2.113609 2.018081 0.699680 6 7 0 1.554234 -1.055086 0.250581 7 7 0 -1.845303 2.724893 -0.422785 8 7 0 -3.653266 3.571426 0.626071 9 7 0 8.627951 0.998994 -1.668096 10 6 0 -1.513030 -0.224056 -0.137164 11 6 0 -0.879501 -1.583704 0.285861 12 6 0 -1.361790 0.816089 1.000595 13 6 0 -2.998512 -0.432732 -0.467577 14 6 0 -0.817885 -2.562552 -0.891194 15 6 0 0.487908 -1.412392 0.896638 16 6 0 -3.943214 -0.798717 0.489561 17 6 0 -3.470731 -0.253377 -1.767726 18 6 0 2.656782 -0.986619 1.076200 19 6 0 -5.286716 -0.979872 0.211879 20 6 0 -4.810248 -0.424936 -2.099535 21 6 0 -3.197513 2.528913 1.301369 22 6 0 2.414569 -1.304175 2.384059 23 6 0 -5.696303 -0.785234 -1.097863 24 6 0 3.951400 -0.574437 0.500170 25 6 0 -2.795529 3.643936 -0.420672 26 6 0 5.149798 -0.724829 1.208847 27 6 0 3.986534 -0.017646 -0.784016 28 6 0 6.354432 -0.319846 0.656977 29 6 0 5.185961 0.388822 -1.347097 30 6 0 6.375613 0.240333 -0.625639 31 6 0 7.621258 0.659690 -1.202543 32 1 0 -1.532487 -2.000846 1.057464 33 1 0 -0.306863 1.078882 1.099849 34 1 0 -1.726899 0.428186 1.950454 35 1 0 -0.157113 -2.177653 -1.668625 36 1 0 -1.813182 -2.713645 -1.315794 37 1 0 -0.436473 -3.528702 -0.552622 38 1 0 -1.008379 1.180256 -1.368685 39 1 0 -2.756862 0.021762 -2.534258 40 1 0 -5.984099 -1.260596 0.990657 41 1 0 -5.164512 -0.283298 -3.113216 42 1 0 -3.605942 2.119103 2.213715 43 1 0 3.099173 -1.311023 3.219139 44 1 0 -2.864399 4.390469 -1.198571 45 1 0 5.151002 -1.172899 2.196286 46 1 0 3.059627 0.093942 -1.333913 47 1 0 7.278047 -0.440975 1.211317 48 1 0 5.205161 0.821666 -2.340826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602025 4.266568 6.291967 0.000000 5 N 5.072386 3.497857 6.084811 2.958297 0.000000 6 N 2.560201 5.325994 8.704466 3.095223 4.806154 7 N 5.961595 4.635458 6.401107 2.826703 1.353329 8 N 7.156739 4.700232 5.976131 4.774613 2.188342 9 N 9.349086 12.808719 15.744657 9.482303 11.046539 10 C 3.851477 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113079 6.371221 2.391856 3.829769 12 C 3.662304 2.937446 6.370068 2.406595 1.449333 13 C 5.013317 2.370245 4.133392 2.419359 2.855176 14 C 3.921588 4.126942 6.400776 2.820487 5.019162 15 C 1.745602 4.153148 7.837112 3.015599 4.309852 16 C 5.232674 1.352736 3.588039 3.734034 3.365406 17 C 6.249058 3.613901 3.610313 2.745546 3.617927 18 C 2.534771 6.245367 9.960895 4.363456 5.650365 19 C 6.540178 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590839 21 C 5.939774 3.563761 5.813987 4.190262 1.340830 22 C 1.715963 6.004403 10.143909 5.112454 5.863354 23 C 7.495022 3.587925 1.340626 4.989310 4.891363 24 C 3.982237 7.619196 11.113436 5.147761 6.598886 25 C 7.097405 5.177613 6.301220 4.034959 2.088925 26 C 4.707196 8.721714 12.420621 6.529536 7.780738 27 C 4.968482 8.016242 11.036019 4.832365 6.599795 28 C 6.081089 9.988957 13.518804 7.444097 8.784956 29 C 6.286965 9.376766 12.252578 6.003402 7.754193 30 C 6.760402 10.283991 13.443594 7.219260 8.774038 31 C 8.191661 11.676524 14.704054 8.447230 10.011559 32 H 2.776258 2.367987 6.076462 3.303956 4.076456 33 H 3.337222 3.902754 7.419957 2.566501 2.075225 34 H 3.340727 2.314410 6.389768 3.352057 2.059551 35 H 4.386977 4.975537 6.949693 2.530018 5.200090 36 H 4.788843 3.939978 5.470887 3.111018 5.151857 37 H 3.828929 4.642520 7.093880 3.847499 5.928563 38 H 5.213359 4.583199 6.353564 0.972417 2.490304 39 H 6.455406 4.491476 4.493675 2.327223 3.854532 40 H 6.946828 2.570651 2.607926 5.835831 5.080855 41 H 8.349688 5.191226 2.597195 4.752422 5.398382 42 H 5.817857 3.137372 5.825317 4.845618 2.128278 43 H 2.453020 6.812867 11.102317 6.152046 6.678601 44 H 8.044385 6.180023 6.756030 4.636190 3.129739 45 H 4.441316 8.713333 12.665436 7.041076 8.074451 46 H 4.896156 7.381617 10.107005 3.877543 5.882192 47 H 6.782588 10.856069 14.515833 8.491311 9.721725 48 H 7.107835 9.839730 12.362700 6.143014 8.015016 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687309 12.755740 0.000000 10 C 3.201416 2.981322 4.423666 10.328557 0.000000 11 C 2.490732 4.472020 5.863862 10.043900 1.558509 12 C 3.544998 2.429676 3.603195 10.341677 1.548958 13 C 4.650868 3.361918 4.202148 11.775642 1.536026 14 C 3.033653 5.406668 6.925833 10.124821 2.553498 15 C 1.296962 4.929693 6.485442 8.868650 2.546496 16 C 5.508609 4.201123 4.381878 12.881050 2.574649 17 C 5.474173 3.649791 4.515828 12.163736 2.547977 18 C 1.379111 6.024205 7.797121 6.865033 4.409205 19 C 6.841473 5.096215 4.853249 14.179852 3.864427 20 C 6.813719 4.639376 4.973776 13.520315 3.842252 21 C 6.043865 2.199906 1.323091 12.288205 3.533511 22 C 2.313861 6.500637 7.980014 7.767282 4.790538 23 C 7.379797 5.254228 5.111402 14.446207 4.328699 24 C 2.457585 6.733438 8.662273 5.389545 5.512618 25 C 6.438309 1.321959 1.355228 11.791848 4.084917 26 C 3.735696 7.968327 9.812816 4.831761 6.815848 27 C 2.839499 6.454636 8.557823 4.833002 5.541320 28 C 4.873155 8.813170 10.737643 3.509158 7.908021 29 C 4.222189 7.466609 9.599703 3.510363 6.834913 30 C 5.068685 8.590555 10.641493 2.595248 7.917383 31 C 6.469992 9.720537 11.787150 1.159870 9.238574 32 H 3.327667 4.962016 5.977794 10.939023 2.141144 33 H 2.956139 2.719294 4.199482 9.354080 2.163952 34 H 3.981897 3.304716 3.917248 10.983745 2.197569 35 H 2.805747 5.332641 7.109193 9.341758 2.828502 36 H 4.067412 5.511460 6.830730 11.087158 2.770797 37 H 3.275184 6.411639 7.883457 10.193532 3.500324 38 H 3.766398 1.995262 4.085605 9.642684 1.934789 39 H 5.244090 3.549108 4.836459 11.459458 2.711753 40 H 7.577362 5.917058 5.377187 15.022874 4.726189 41 H 7.553300 5.225397 5.578981 13.927121 4.711021 42 H 6.368421 3.227688 2.152230 12.883759 3.923941 43 H 3.356289 7.348474 8.726840 7.732310 5.806779 44 H 7.160896 2.101082 2.149991 11.991525 4.924087 45 H 4.091013 8.426185 10.123701 5.633804 7.124227 46 H 2.469230 5.640070 7.810081 5.651285 4.737354 47 H 5.836282 9.794311 11.659137 3.490956 8.896543 48 H 4.854570 7.550509 9.738346 3.492779 7.147289 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087476 1.393743 3.845164 4.491899 17 C 3.563911 3.640741 1.394828 3.624664 4.910496 18 C 3.672389 4.405042 5.888327 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867453 5.831145 20 C 4.741691 4.800293 2.438388 4.687052 6.166245 21 C 4.828877 2.528658 3.455446 6.032659 5.411101 22 C 3.915542 4.546469 6.180024 4.770698 2.436423 23 C 5.074823 5.075014 2.792775 5.196204 6.528080 24 C 4.939853 5.514887 7.018397 5.351128 3.585406 25 C 5.612360 3.474526 4.081988 6.530924 6.171120 26 C 6.159709 6.694667 8.324102 6.587916 4.722651 27 C 5.222592 5.699519 7.004520 5.437874 4.124355 28 C 7.352880 7.806952 9.420984 7.672594 5.972202 29 C 6.583862 6.969021 8.272491 6.705566 5.509122 30 C 7.536221 7.927391 9.399586 7.724836 6.301897 31 C 8.916897 9.250590 10.701078 9.038745 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110483 33 H 2.842509 1.091687 3.462192 4.181559 2.622861 34 H 2.745297 1.089039 2.864447 4.224427 3.066533 35 H 2.166711 4.187896 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777949 3.753982 39 H 3.749010 3.882315 2.129819 3.624634 4.935218 40 H 5.163145 5.067393 3.424257 5.650330 6.474470 41 H 5.621931 5.709009 3.422468 5.387536 7.021655 42 H 4.986069 2.864564 3.751021 6.271493 5.564688 43 H 4.950588 5.417263 7.179487 5.814164 3.496140 44 H 6.467929 4.457618 4.880124 7.254461 7.021471 45 H 6.339199 6.913914 8.605730 6.862309 4.846740 46 H 4.577652 5.051767 6.142392 4.721024 3.722653 47 H 8.289022 8.733349 10.412801 8.629354 6.866489 48 H 7.050418 7.368172 8.507810 7.059139 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755880 1.390624 8.133715 2.424378 0.000000 21 C 3.505456 4.151521 6.832455 4.226503 4.784588 22 C 6.653272 7.278616 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767526 1.475717 9.251502 9.140421 25 C 4.677913 4.178457 7.308240 5.290155 4.840805 26 C 9.121716 9.132129 2.510230 10.487126 10.499421 27 C 8.069262 7.525561 2.483456 9.376079 8.903924 28 C 10.310134 10.120150 3.780602 11.668337 11.500412 29 C 9.387513 8.690666 3.763104 10.676174 10.057463 30 C 10.430795 9.924647 4.269821 11.755861 11.302143 31 C 11.778250 11.143848 5.705175 13.088336 12.510929 32 H 2.753042 3.846054 4.310334 3.981412 4.816000 33 H 4.137738 4.473026 3.612485 5.461309 5.725208 34 H 2.924304 4.162973 4.688567 4.204470 5.161131 35 H 4.570973 3.833109 4.107388 5.593193 4.990929 36 H 3.385749 3.000772 5.355822 4.171954 3.851603 37 H 4.564669 4.627197 4.322439 5.532257 5.581775 38 H 3.997833 2.877102 4.909808 5.046633 4.191061 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405897 4.636682 7.082455 4.054133 5.150400 43 H 7.570223 8.315713 2.212043 8.914955 9.572481 44 H 5.562489 4.717721 8.035615 6.057850 5.271261 45 H 9.260545 9.533792 2.740515 10.626434 10.873823 46 H 7.291206 6.553961 2.671806 8.555934 7.924036 47 H 11.250139 11.155542 4.655327 12.615965 12.533510 48 H 9.712337 8.761008 4.630356 10.947206 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881878 0.000000 23 C 4.794145 8.841908 0.000000 24 C 7.834517 2.538386 9.781427 0.000000 25 C 2.090525 7.713330 5.337661 8.010224 0.000000 26 C 8.959520 3.032860 11.088844 1.400356 9.212473 27 C 7.902172 3.763367 9.718283 1.400137 7.715931 28 C 9.988509 4.412962 12.186725 2.421563 10.029690 29 C 9.048591 4.946552 10.948250 2.421653 8.669384 30 C 10.029741 5.208998 12.124600 2.794299 9.784497 31 C 11.260966 6.620430 13.396125 4.229676 10.864000 32 H 4.832237 4.221902 4.843605 5.693701 5.970237 33 H 3.240224 3.838535 6.111540 4.607156 3.883934 34 H 2.645197 4.510083 5.149834 5.945726 4.135851 35 H 6.341660 4.878603 5.739967 4.914657 6.512260 36 H 6.020824 5.792184 4.341071 6.411267 6.495005 37 H 6.910523 4.658440 5.957325 5.393467 7.551775 38 H 3.706800 5.654384 5.090493 5.583097 3.187845 39 H 4.603478 7.258902 3.369686 7.386744 4.193910 40 H 4.714020 8.513583 2.161183 9.971236 6.017746 41 H 5.591616 9.418317 2.143918 9.810259 5.318368 42 H 1.080340 6.927800 4.875585 8.203951 3.149902 43 H 7.620447 1.079855 9.811899 2.943066 8.517474 44 H 3.134654 8.551709 5.900654 8.601810 1.080361 45 H 9.176164 2.746007 11.343091 2.161946 9.653897 46 H 7.212877 4.024196 8.803123 2.146125 6.907918 47 H 10.888788 5.076796 13.182738 3.404427 10.992126 48 H 9.315858 5.884823 11.089138 3.404744 8.698462 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748079 4.815037 6.820955 6.052673 6.952407 34 H 7.012018 6.349757 8.218306 7.659180 8.504249 35 H 6.209174 4.755836 7.159615 5.936212 7.043507 36 H 7.668917 6.417780 8.736819 7.655996 8.732621 37 H 6.493912 5.651907 7.607646 6.898547 7.785594 38 H 6.942345 5.169716 7.782326 6.244732 7.480569 39 H 8.779721 6.966943 9.660039 8.039435 9.332347 40 H 11.148916 10.203329 12.378841 11.530651 12.554987 41 H 11.191969 9.446555 12.120304 10.521560 11.816798 42 H 9.260707 8.437878 10.372124 9.642138 10.546239 43 H 2.930863 4.299474 4.259556 5.300440 5.284324 44 H 9.807614 8.157121 10.517461 8.991304 10.145428 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266307 3.314917 0.000000 34 H 9.868284 2.595270 1.778606 0.000000 35 H 8.292816 3.058508 4.276903 4.727828 0.000000 36 H 10.020023 2.493837 4.742108 4.532872 1.776046 37 H 9.104507 2.475473 4.896662 4.856702 1.774496 38 H 8.646919 4.034885 2.568279 3.478299 3.477092 39 H 10.482642 4.300059 4.508517 4.619377 3.513608 40 H 13.914143 4.513235 6.141343 4.679417 6.470436 41 H 12.962091 5.791040 6.572838 6.161505 5.545221 42 H 11.825850 4.755010 3.634100 2.541517 6.740112 43 H 6.624517 5.157613 4.669489 5.284448 5.936723 44 H 11.129588 6.907431 4.773922 5.187481 7.119732 45 H 4.583949 6.830185 6.005080 7.066076 6.642526 46 H 4.598456 5.585189 4.269258 5.814605 3.952164 47 H 2.675066 8.948876 7.736489 9.076939 8.160375 48 H 2.675714 8.056727 6.502831 8.162314 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139688 4.681547 2.399554 0.000000 40 H 4.982732 6.188875 6.023458 4.948185 0.000000 41 H 4.513173 6.280418 4.739074 2.495002 4.297511 42 H 6.247150 7.042433 4.523534 5.259565 4.309741 43 H 6.831120 5.625396 6.642784 8.316913 9.352781 44 H 7.182426 8.308150 3.712037 4.569598 6.816142 45 H 7.950375 6.657791 7.495620 9.291909 11.200523 46 H 5.623802 5.094770 4.210696 5.939493 9.435433 47 H 9.705759 8.494667 8.828910 10.721140 13.289281 48 H 7.925039 7.345162 6.299343 8.004440 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461522 7.598369 0.000000 44 H 5.549819 4.165656 9.358813 0.000000 45 H 11.635808 9.355300 2.296803 10.330671 0.000000 46 H 8.422868 7.817721 4.765058 7.319328 4.294303 47 H 13.173600 11.225864 4.717130 11.489979 2.455646 48 H 10.456943 10.003136 6.316388 8.897129 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195969382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774639243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-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 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000315 -0.000002905 -0.000002071 2 9 0.000000268 -0.000001984 -0.000000355 3 9 -0.000000364 0.000001650 0.000000206 4 8 -0.000000246 0.000001397 0.000000391 5 7 -0.000000116 -0.000000731 0.000002725 6 7 -0.000000055 -0.000000367 -0.000001249 7 7 0.000000081 0.000000286 0.000003323 8 7 0.000000092 -0.000000855 0.000004698 9 7 -0.000000432 0.000001709 -0.000000237 10 6 0.000000062 0.000000074 0.000000297 11 6 0.000000091 -0.000000356 -0.000001568 12 6 0.000000222 -0.000001110 0.000001158 13 6 -0.000000085 0.000000573 -0.000000027 14 6 -0.000000233 0.000000958 -0.000002760 15 6 0.000000224 -0.000001003 -0.000001557 16 6 0.000000172 -0.000000553 0.000000049 17 6 -0.000000344 0.000002109 0.000000385 18 6 0.000000107 -0.000001173 -0.000001459 19 6 -0.000000183 -0.000000165 -0.000000262 20 6 -0.000000437 0.000002381 0.000000488 21 6 0.000000512 -0.000001370 0.000003562 22 6 0.000000579 -0.000002941 -0.000001780 23 6 0.000000089 0.000001361 0.000000311 24 6 0.000000149 -0.000000684 -0.000001184 25 6 0.000000024 0.000000552 0.000005187 26 6 0.000000318 -0.000001499 -0.000001697 27 6 -0.000000177 0.000000966 -0.000000754 28 6 -0.000000085 -0.000000906 -0.000001323 29 6 -0.000000143 0.000001350 -0.000000234 30 6 -0.000000091 0.000000650 -0.000000871 31 6 -0.000000035 0.000001275 -0.000000503 32 1 0.000000209 -0.000001267 -0.000001884 33 1 0.000000219 -0.000001249 0.000001421 34 1 0.000000281 -0.000002218 0.000000901 35 1 -0.000000332 0.000001878 -0.000002325 36 1 -0.000000294 0.000001499 -0.000002686 37 1 -0.000000150 0.000000618 -0.000003874 38 1 -0.000000199 0.000001640 0.000001632 39 1 -0.000000402 0.000002898 0.000000629 40 1 0.000000218 -0.000001082 -0.000000253 41 1 -0.000000549 0.000003598 0.000000700 42 1 0.000000328 -0.000002419 0.000003167 43 1 0.000000622 -0.000003787 -0.000001968 44 1 -0.000000152 0.000001362 0.000005623 45 1 0.000000335 -0.000002633 -0.000002056 46 1 -0.000000219 0.000001412 -0.000000353 47 1 0.000000223 -0.000001508 -0.000001638 48 1 -0.000000418 0.000002566 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000055 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= -4.87D-11 DEPred=-4.95D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00225 0.00312 0.00348 0.00500 0.00566 Eigenvalues --- 0.00759 0.00961 0.01188 0.01459 0.01507 Eigenvalues --- 0.01665 0.01821 0.01920 0.02086 0.02101 Eigenvalues --- 0.02152 0.02164 0.02170 0.02194 0.02200 Eigenvalues --- 0.02210 0.02215 0.02217 0.02241 0.02251 Eigenvalues --- 0.02259 0.02276 0.02287 0.02312 0.02467 Eigenvalues --- 0.02498 0.02519 0.02753 0.03184 0.03882 Eigenvalues --- 0.04914 0.05054 0.05305 0.05565 0.05618 Eigenvalues --- 0.05689 0.05887 0.06474 0.06498 0.06710 Eigenvalues --- 0.07621 0.08275 0.08302 0.09308 0.12453 Eigenvalues --- 0.14602 0.15084 0.15723 0.15951 0.15987 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16013 Eigenvalues --- 0.16028 0.16064 0.16171 0.16323 0.17087 Eigenvalues --- 0.17578 0.19255 0.19846 0.21946 0.22184 Eigenvalues --- 0.22725 0.22938 0.23364 0.23981 0.24015 Eigenvalues --- 0.24137 0.24733 0.24810 0.24937 0.25028 Eigenvalues --- 0.25251 0.25515 0.25878 0.26502 0.27352 Eigenvalues --- 0.28015 0.28863 0.29456 0.30426 0.31693 Eigenvalues --- 0.32387 0.32759 0.33276 0.34511 0.34547 Eigenvalues --- 0.34555 0.34679 0.34722 0.34858 0.35076 Eigenvalues --- 0.35455 0.35487 0.35534 0.35576 0.35651 Eigenvalues --- 0.35697 0.35732 0.35994 0.36067 0.36253 Eigenvalues --- 0.36302 0.40132 0.41490 0.41996 0.42674 Eigenvalues --- 0.42947 0.43445 0.44501 0.45665 0.46353 Eigenvalues --- 0.46779 0.46878 0.47341 0.47711 0.47797 Eigenvalues --- 0.48056 0.48988 0.49701 0.49999 0.51891 Eigenvalues --- 0.52684 0.53744 0.54817 0.56257 0.60959 Eigenvalues --- 0.65036 0.65638 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.67742251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24835348D-03 Quartic linear search produced a step of -0.15462. Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 0.00000 -0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 -0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 NO Predicted change in Energy=-5.519170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707107 2.595523 2 9 0 -3.549907 -0.986257 1.770198 3 9 0 -6.992729 -0.953910 -1.394692 4 8 0 -0.814901 0.232487 -1.269211 5 7 0 -2.113610 2.018081 0.699679 6 7 0 1.554234 -1.055085 0.250580 7 7 0 -1.845304 2.724892 -0.422786 8 7 0 -3.653261 3.571432 0.626075 9 7 0 8.627951 0.998997 -1.668095 10 6 0 -1.513031 -0.224057 -0.137164 11 6 0 -0.879501 -1.583704 0.285861 12 6 0 -1.361792 0.816089 1.000595 13 6 0 -2.998513 -0.432733 -0.467577 14 6 0 -0.817886 -2.562551 -0.891196 15 6 0 0.487908 -1.412392 0.896637 16 6 0 -3.943215 -0.798717 0.489561 17 6 0 -3.470732 -0.253379 -1.767726 18 6 0 2.656782 -0.986620 1.076199 19 6 0 -5.286718 -0.979872 0.211879 20 6 0 -4.810249 -0.424938 -2.099535 21 6 0 -3.197510 2.528917 1.301371 22 6 0 2.414571 -1.304180 2.384057 23 6 0 -5.696303 -0.785235 -1.097863 24 6 0 3.951400 -0.574437 0.500169 25 6 0 -2.795526 3.643940 -0.420670 26 6 0 5.149797 -0.724824 1.208849 27 6 0 3.986536 -0.017651 -0.784019 28 6 0 6.354431 -0.319839 0.656980 29 6 0 5.185963 0.388816 -1.347099 30 6 0 6.375614 0.240334 -0.625638 31 6 0 7.621258 0.659692 -1.202542 32 1 0 -1.532486 -2.000848 1.057463 33 1 0 -0.306866 1.078882 1.099851 34 1 0 -1.726903 0.428185 1.950454 35 1 0 -0.157115 -2.177652 -1.668627 36 1 0 -1.813183 -2.713645 -1.315795 37 1 0 -0.436473 -3.528702 -0.552625 38 1 0 -1.008380 1.180256 -1.368684 39 1 0 -2.756862 0.021761 -2.534258 40 1 0 -5.984100 -1.260596 0.990657 41 1 0 -5.164513 -0.283300 -3.113216 42 1 0 -3.605940 2.119110 2.213719 43 1 0 3.099176 -1.311032 3.219136 44 1 0 -2.864395 4.390473 -1.198568 45 1 0 5.151000 -1.172888 2.196291 46 1 0 3.059630 0.093932 -1.333919 47 1 0 7.278045 -0.440963 1.211324 48 1 0 5.205164 0.821656 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072390 3.497857 6.084811 2.958297 0.000000 6 N 2.560201 5.325996 8.704466 3.095223 4.806154 7 N 5.961597 4.635459 6.401107 2.826702 1.353329 8 N 7.156742 4.700237 5.976141 4.774615 2.188342 9 N 9.349086 12.808721 15.744658 9.482305 11.046540 10 C 3.851478 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113081 6.371221 2.391855 3.829769 12 C 3.662307 2.937446 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921588 4.126944 6.400776 2.820486 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309853 16 C 5.232675 1.352736 3.588040 3.734034 3.365406 17 C 6.249058 3.613902 3.610313 2.745545 3.617927 18 C 2.534771 6.245369 9.960896 4.363457 5.650367 19 C 6.540179 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590839 21 C 5.939778 3.563766 5.813994 4.190264 1.340830 22 C 1.715963 6.004406 10.143911 5.112456 5.863359 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619198 11.113436 5.147763 6.598887 25 C 7.097407 5.177617 6.301227 4.034961 2.088925 26 C 4.707195 8.721715 12.420622 6.529537 7.780737 27 C 4.968482 8.016246 11.036021 4.832368 6.599799 28 C 6.081088 9.988958 13.518805 7.444098 8.784954 29 C 6.286965 9.376769 12.252580 6.003405 7.754197 30 C 6.760402 10.283994 13.443595 7.219263 8.774040 31 C 8.191661 11.676526 14.704056 8.447232 10.011560 32 H 2.776257 2.367990 6.076463 3.303956 4.076457 33 H 3.337224 3.902753 7.419957 2.566503 2.075225 34 H 3.340732 2.314408 6.389766 3.352057 2.059550 35 H 4.386977 4.975538 6.949692 2.530017 5.200089 36 H 4.788843 3.939979 5.470886 3.111017 5.151856 37 H 3.828929 4.642522 7.093880 3.847499 5.928563 38 H 5.213360 4.583200 6.353565 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854532 40 H 6.946829 2.570650 2.607926 5.835831 5.080855 41 H 8.349688 5.191227 2.597194 4.752422 5.398382 42 H 5.817862 3.137380 5.825326 4.845621 2.128278 43 H 2.453021 6.812871 11.102319 6.152049 6.678607 44 H 8.044387 6.180026 6.756037 4.636191 3.129739 45 H 4.441315 8.713333 12.665436 7.041076 8.074447 46 H 4.896157 7.381621 10.107007 3.877548 5.882201 47 H 6.782586 10.856069 14.515834 8.491311 9.721721 48 H 7.107835 9.839734 12.362702 6.143018 8.015023 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611705 10.687309 12.755736 0.000000 10 C 3.201416 2.981322 4.423670 10.328559 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544999 2.429676 3.603195 10.341679 1.548958 13 C 4.650868 3.361918 4.202155 11.775643 1.536026 14 C 3.033655 5.406667 6.925837 10.124823 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508610 4.201123 4.381885 12.881051 2.574649 17 C 5.474173 3.649791 4.515836 12.163738 2.547977 18 C 1.379111 6.024206 7.797121 6.865033 4.409206 19 C 6.841474 5.096214 4.853258 14.179853 3.864428 20 C 6.813719 4.639376 4.973786 13.520316 3.842252 21 C 6.043865 2.199906 1.323091 12.288203 3.533514 22 C 2.313861 6.500640 7.980017 7.767282 4.790540 23 C 7.379797 5.254228 5.111412 14.446208 4.328699 24 C 2.457585 6.733439 8.662272 5.389545 5.512619 25 C 6.438309 1.321959 1.355227 11.791846 4.084920 26 C 3.735696 7.968325 9.812811 4.831762 6.815848 27 C 2.839499 6.454640 8.557825 4.833001 5.541322 28 C 4.873155 8.813168 10.737637 3.509159 7.908021 29 C 4.222190 7.466613 9.599705 3.510362 6.834915 30 C 5.068686 8.590556 10.641491 2.595248 7.917384 31 C 6.469993 9.720538 11.787148 1.159870 9.238575 32 H 3.327667 4.962016 5.977799 10.939023 2.141144 33 H 2.956140 2.719295 4.199480 9.354082 2.163952 34 H 3.981899 3.304716 3.917248 10.983749 2.197569 35 H 2.805749 5.332638 7.109195 9.341760 2.828502 36 H 4.067413 5.511458 6.830734 11.087160 2.770796 37 H 3.275185 6.411638 7.883461 10.193533 3.500324 38 H 3.766398 1.995260 4.085607 9.642685 1.934789 39 H 5.244089 3.549108 4.836466 11.459459 2.711753 40 H 7.577363 5.917058 5.377195 15.022875 4.726189 41 H 7.553300 5.225397 5.578991 13.927122 4.711021 42 H 6.368423 3.227688 2.152230 12.883758 3.923945 43 H 3.356289 7.348480 8.726845 7.732310 5.806782 44 H 7.160895 2.101082 2.149991 11.991522 4.924089 45 H 4.091014 8.426180 10.123693 5.633804 7.124226 46 H 2.469230 5.640079 7.810089 5.651285 4.737358 47 H 5.836282 9.794307 11.659128 3.490957 8.896543 48 H 4.854570 7.550516 9.738351 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845164 4.491900 17 C 3.563911 3.640740 1.394828 3.624662 4.910496 18 C 3.672389 4.405044 5.888328 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867454 5.831146 20 C 4.741691 4.800293 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455452 6.032663 5.411103 22 C 3.915542 4.546474 6.180026 4.770698 2.436423 23 C 5.074823 5.075013 2.792775 5.196203 6.528080 24 C 4.939854 5.514889 7.018398 5.351129 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171120 26 C 6.159709 6.694667 8.324102 6.587918 4.722651 27 C 5.222593 5.699524 7.004523 5.437874 4.124355 28 C 7.352881 7.806952 9.420984 7.672596 5.972202 29 C 6.583862 6.969026 8.272494 6.705566 5.509122 30 C 7.536221 7.927394 9.399588 7.724838 6.301897 31 C 8.916898 9.250592 10.701080 9.038747 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089040 2.864445 4.224428 3.066536 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753982 39 H 3.749009 3.882314 2.129819 3.624631 4.935217 40 H 5.163146 5.067391 3.424257 5.650330 6.474471 41 H 5.621930 5.709009 3.422469 5.387534 7.021655 42 H 4.986075 2.864565 3.751029 6.271499 5.564692 43 H 4.950588 5.417269 7.179490 5.814164 3.496140 44 H 6.467931 4.457618 4.880128 7.254463 7.021472 45 H 6.339199 6.913911 8.605730 6.862312 4.846740 46 H 4.577652 5.051776 6.142396 4.721021 3.722653 47 H 8.289022 8.733348 10.412801 8.629358 6.866488 48 H 7.050419 7.368179 8.507813 7.059137 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151527 6.832456 4.226510 4.784595 22 C 6.653274 7.278618 1.367481 8.008332 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897808 7.767527 1.475717 9.251503 9.140422 25 C 4.677918 4.178463 7.308240 5.290160 4.840812 26 C 9.121716 9.132129 2.510230 10.487127 10.499421 27 C 8.069264 7.525562 2.483457 9.376082 8.903925 28 C 10.310135 10.120150 3.780601 11.668337 11.500413 29 C 9.387516 8.690668 3.763104 10.676177 10.057465 30 C 10.430797 9.924648 4.269821 11.755863 11.302145 31 C 11.778252 11.143849 5.705175 13.088338 12.510931 32 H 2.753043 3.846055 4.310334 3.981414 4.816001 33 H 4.137738 4.473026 3.612488 5.461308 5.725208 34 H 2.924301 4.162971 4.688571 4.204467 5.161129 35 H 4.570973 3.833107 4.107389 5.593193 4.990926 36 H 3.385749 3.000770 5.355823 4.171953 3.851601 37 H 4.564670 4.627196 4.322439 5.532257 5.581774 38 H 3.997833 2.877103 4.909809 5.046633 4.191062 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405905 4.636689 7.082457 4.054142 5.150408 43 H 7.570226 8.315715 2.212043 8.914958 9.572483 44 H 5.562493 4.717727 8.035614 6.057856 5.271268 45 H 9.260544 9.533792 2.740515 10.626433 10.873823 46 H 7.291210 6.553964 2.671807 8.555937 7.924038 47 H 11.250138 11.155543 4.655327 12.615965 12.533511 48 H 9.712341 8.761011 4.630357 10.947210 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881882 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834517 2.538386 9.781428 0.000000 25 C 2.090525 7.713332 5.337667 8.010222 0.000000 26 C 8.959516 3.032859 11.088844 1.400356 9.212469 27 C 7.902176 3.763368 9.718284 1.400137 7.715934 28 C 9.988505 4.412961 12.186725 2.421563 10.029685 29 C 9.048594 4.946553 10.948252 2.421653 8.669386 30 C 10.029740 5.208998 12.124602 2.794299 9.784495 31 C 11.260965 6.620429 13.396127 4.229676 10.863998 32 H 4.832243 4.221901 4.843606 5.693701 5.970241 33 H 3.240222 3.838540 6.111540 4.607159 3.883933 34 H 2.645197 4.510090 5.149831 5.945730 4.135850 35 H 6.341663 4.878603 5.739966 4.914659 6.512261 36 H 6.020829 5.792184 4.341069 6.411268 6.495008 37 H 6.910527 4.658439 5.957324 5.393467 7.551777 38 H 3.706801 5.654386 5.090494 5.583097 3.187846 39 H 4.603483 7.258902 3.369686 7.386744 4.193916 40 H 4.714026 8.513585 2.161183 9.971237 6.017751 41 H 5.591623 9.418318 2.143918 9.810259 5.318376 42 H 1.080340 6.927804 4.875594 8.203952 3.149902 43 H 7.620452 1.079855 9.811901 2.943066 8.517478 44 H 3.134654 8.551711 5.900661 8.601808 1.080361 45 H 9.176157 2.746004 11.343091 2.161946 9.653890 46 H 7.212885 4.024198 8.803126 2.146125 6.907925 47 H 10.888781 5.076794 13.182738 3.404427 10.992118 48 H 9.315863 5.884824 11.089141 3.404744 8.698468 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146846 8.074010 7.525288 8.390099 33 H 5.748078 4.815044 6.820955 6.052679 6.952410 34 H 7.012019 6.349764 8.218308 7.659186 8.504253 35 H 6.209178 4.755835 7.159619 5.936212 7.043509 36 H 7.668919 6.417780 8.736822 7.655997 8.732623 37 H 6.493916 5.651905 7.607649 6.898545 7.785595 38 H 6.942344 5.169719 7.782325 6.244735 7.480570 39 H 8.779721 6.966943 9.660039 8.039437 9.332348 40 H 11.148916 10.203331 12.378842 11.530654 12.554988 41 H 11.191969 9.446556 12.120305 10.521561 11.816800 42 H 9.260704 8.437883 10.372121 9.642141 10.546239 43 H 2.930860 4.299476 4.259553 5.300440 5.284323 44 H 9.807609 8.157124 10.517455 8.991306 10.145426 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266310 3.314917 0.000000 34 H 9.868288 2.595271 1.778606 0.000000 35 H 8.292818 3.058508 4.276904 4.727829 0.000000 36 H 10.020025 2.493837 4.742108 4.532871 1.776047 37 H 9.104508 2.475473 4.896663 4.856704 1.774496 38 H 8.646921 4.034885 2.568280 3.478299 3.477091 39 H 10.482643 4.300058 4.508518 4.619376 3.513605 40 H 13.914144 4.513237 6.141342 4.679414 6.470436 41 H 12.962093 5.791041 6.572839 6.161503 5.545218 42 H 11.825849 4.755017 3.634098 2.541517 6.740116 43 H 6.624516 5.157612 4.669494 5.284456 5.936723 44 H 11.129585 6.907434 4.773921 5.187480 7.119732 45 H 4.583949 6.830185 6.005076 7.066075 6.642531 46 H 4.598456 5.585189 4.269269 5.814614 3.952160 47 H 2.675067 8.948875 7.736486 9.076939 8.160380 48 H 2.675714 8.056727 6.502839 8.162322 6.180755 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139685 4.681544 2.399555 0.000000 40 H 4.982732 6.188876 6.023458 4.948185 0.000000 41 H 4.513171 6.280415 4.739075 2.495003 4.297512 42 H 6.247156 7.042440 4.523536 5.259571 4.309750 43 H 6.831119 5.625394 6.642787 8.316914 9.352784 44 H 7.182429 8.308152 3.712038 4.569604 6.816147 45 H 7.950378 6.657796 7.495618 9.291908 11.200522 46 H 5.623799 5.094765 4.210702 5.939495 9.435436 47 H 9.705763 8.494671 8.828908 10.721140 13.289281 48 H 7.925038 7.345159 6.299348 8.004442 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461523 7.598375 0.000000 44 H 5.549827 4.165655 9.358816 0.000000 45 H 11.635808 9.355295 2.296797 10.330663 0.000000 46 H 8.422869 7.817730 4.765060 7.319335 4.294304 47 H 13.173600 11.225858 4.717126 11.489971 2.455646 48 H 10.456945 10.003142 6.316389 8.897134 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191822467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770492588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 905. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2060 123. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003027 -0.000001994 2 9 0.000000328 -0.000002005 -0.000000370 3 9 -0.000000259 0.000001670 0.000000246 4 8 -0.000000181 0.000001464 0.000000510 5 7 0.000000138 -0.000000817 0.000002732 6 7 -0.000000010 -0.000000356 -0.000001363 7 7 0.000000094 0.000000570 0.000003642 8 7 0.000000140 -0.000000738 0.000004792 9 7 -0.000000251 0.000001747 -0.000000272 10 6 -0.000000016 0.000000156 0.000000146 11 6 0.000000055 -0.000000369 -0.000001542 12 6 0.000000215 -0.000001118 0.000001267 13 6 -0.000000029 0.000000573 0.000000127 14 6 -0.000000190 0.000000991 -0.000002681 15 6 0.000000200 -0.000001015 -0.000001596 16 6 0.000000009 -0.000000535 -0.000000081 17 6 -0.000000363 0.000002044 0.000000356 18 6 0.000000119 -0.000001346 -0.000001531 19 6 -0.000000024 -0.000000194 -0.000000155 20 6 -0.000000424 0.000002430 0.000000517 21 6 0.000000289 -0.000001467 0.000003548 22 6 0.000000395 -0.000002740 -0.000001755 23 6 -0.000000102 0.000001315 0.000000209 24 6 0.000000127 -0.000000682 -0.000001228 25 6 -0.000000091 0.000000427 0.000004733 26 6 0.000000278 -0.000001444 -0.000001598 27 6 -0.000000126 0.000000815 -0.000000705 28 6 0.000000109 -0.000000900 -0.000001502 29 6 -0.000000125 0.000001482 -0.000000280 30 6 -0.000000038 0.000000608 -0.000000768 31 6 -0.000000354 0.000001190 -0.000000421 32 1 0.000000151 -0.000001218 -0.000001906 33 1 0.000000220 -0.000001290 0.000001388 34 1 0.000000347 -0.000002244 0.000000900 35 1 -0.000000316 0.000001881 -0.000002353 36 1 -0.000000267 0.000001504 -0.000002677 37 1 -0.000000147 0.000000617 -0.000003852 38 1 -0.000000224 0.000001562 0.000001636 39 1 -0.000000437 0.000002911 0.000000623 40 1 0.000000180 -0.000001071 -0.000000280 41 1 -0.000000536 0.000003607 0.000000700 42 1 0.000000400 -0.000002514 0.000003157 43 1 0.000000555 -0.000003738 -0.000001934 44 1 -0.000000146 0.000001379 0.000005617 45 1 0.000000371 -0.000002661 -0.000002166 46 1 -0.000000255 0.000001505 -0.000000297 47 1 0.000000203 -0.000001572 -0.000001699 48 1 -0.000000420 0.000002611 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000076 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= -3.77D-11 DEPred=-5.52D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00317 0.00334 0.00504 0.00568 Eigenvalues --- 0.00759 0.00963 0.01177 0.01470 0.01505 Eigenvalues --- 0.01651 0.01816 0.01929 0.02089 0.02101 Eigenvalues --- 0.02151 0.02163 0.02166 0.02195 0.02201 Eigenvalues --- 0.02211 0.02214 0.02217 0.02248 0.02253 Eigenvalues --- 0.02262 0.02276 0.02287 0.02312 0.02471 Eigenvalues --- 0.02507 0.02546 0.02760 0.03197 0.03881 Eigenvalues --- 0.04901 0.05083 0.05355 0.05594 0.05618 Eigenvalues --- 0.05691 0.05904 0.06501 0.06516 0.06717 Eigenvalues --- 0.07591 0.08231 0.08294 0.09314 0.12441 Eigenvalues --- 0.14666 0.14992 0.15651 0.15948 0.15975 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16013 Eigenvalues --- 0.16029 0.16065 0.16158 0.16312 0.17071 Eigenvalues --- 0.17442 0.19238 0.20192 0.21948 0.22268 Eigenvalues --- 0.22728 0.23065 0.23382 0.23893 0.23999 Eigenvalues --- 0.24209 0.24737 0.24802 0.24975 0.25069 Eigenvalues --- 0.25267 0.25567 0.25887 0.26459 0.27461 Eigenvalues --- 0.27990 0.28957 0.29489 0.30393 0.31715 Eigenvalues --- 0.32403 0.32937 0.33520 0.34513 0.34548 Eigenvalues --- 0.34573 0.34675 0.34744 0.34864 0.35097 Eigenvalues --- 0.35459 0.35489 0.35532 0.35579 0.35656 Eigenvalues --- 0.35698 0.35740 0.35990 0.36062 0.36275 Eigenvalues --- 0.36347 0.40129 0.41552 0.42014 0.42662 Eigenvalues --- 0.43034 0.43465 0.44660 0.45726 0.46452 Eigenvalues --- 0.46810 0.46849 0.47371 0.47718 0.47791 Eigenvalues --- 0.48074 0.49162 0.49703 0.50075 0.51861 Eigenvalues --- 0.52667 0.53751 0.54823 0.56254 0.60993 Eigenvalues --- 0.65115 0.65760 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.21431229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30615 0.69385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.166979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707105 2.595525 2 9 0 -3.549908 -0.986254 1.770199 3 9 0 -6.992728 -0.953915 -1.394693 4 8 0 -0.814901 0.232489 -1.269210 5 7 0 -2.113613 2.018083 0.699678 6 7 0 1.554234 -1.055081 0.250582 7 7 0 -1.845307 2.724893 -0.422788 8 7 0 -3.653268 3.571430 0.626069 9 7 0 8.627953 0.998991 -1.668096 10 6 0 -1.513031 -0.224054 -0.137162 11 6 0 -0.879500 -1.583701 0.285863 12 6 0 -1.361793 0.816092 1.000596 13 6 0 -2.998513 -0.432732 -0.467576 14 6 0 -0.817885 -2.562549 -0.891193 15 6 0 0.487909 -1.412388 0.896640 16 6 0 -3.943215 -0.798717 0.489561 17 6 0 -3.470731 -0.253380 -1.767726 18 6 0 2.656784 -0.986619 1.076200 19 6 0 -5.286717 -0.979874 0.211879 20 6 0 -4.810247 -0.424941 -2.099536 21 6 0 -3.197516 2.528917 1.301368 22 6 0 2.414573 -1.304180 2.384058 23 6 0 -5.696302 -0.785238 -1.097864 24 6 0 3.951402 -0.574437 0.500170 25 6 0 -2.795531 3.643939 -0.420674 26 6 0 5.149800 -0.724835 1.208844 27 6 0 3.986535 -0.017641 -0.784014 28 6 0 6.354434 -0.319852 0.656975 29 6 0 5.185963 0.388826 -1.347095 30 6 0 6.375615 0.240332 -0.625639 31 6 0 7.621260 0.659688 -1.202543 32 1 0 -1.532485 -2.000845 1.057466 33 1 0 -0.306868 1.078886 1.099852 34 1 0 -1.726905 0.428189 1.950454 35 1 0 -0.157113 -2.177650 -1.668624 36 1 0 -1.813182 -2.713643 -1.315792 37 1 0 -0.436472 -3.528700 -0.552621 38 1 0 -1.008380 1.180258 -1.368684 39 1 0 -2.756861 0.021759 -2.534258 40 1 0 -5.984100 -1.260598 0.990657 41 1 0 -5.164511 -0.283305 -3.113217 42 1 0 -3.605946 2.119110 2.213715 43 1 0 3.099179 -1.311033 3.219136 44 1 0 -2.864400 4.390471 -1.198573 45 1 0 5.151003 -1.172908 2.196282 46 1 0 3.059628 0.093952 -1.333910 47 1 0 7.278049 -0.440985 1.211314 48 1 0 5.205162 0.821674 -2.340823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602027 4.266568 6.291967 0.000000 5 N 5.072394 3.497857 6.084811 2.958297 0.000000 6 N 2.560201 5.325996 8.704466 3.095223 4.806155 7 N 5.961600 4.635458 6.401107 2.826702 1.353329 8 N 7.156747 4.700235 5.976138 4.774614 2.188342 9 N 9.349086 12.808723 15.744659 9.482306 11.046545 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391855 3.829769 12 C 3.662311 2.937446 6.370067 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126944 6.400774 2.820486 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365406 17 C 6.249059 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245370 9.960896 4.363458 5.650371 19 C 6.540181 2.333433 2.343548 4.864215 4.392526 20 C 7.397006 4.108330 2.353686 4.133334 4.590839 21 C 5.939783 3.563764 5.813992 4.190263 1.340830 22 C 1.715963 6.004409 10.143912 5.112457 5.863364 23 C 7.495024 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619200 11.113437 5.147764 6.598892 25 C 7.097412 5.177615 6.301225 4.034960 2.088925 26 C 4.707195 8.721718 12.420622 6.529539 7.780747 27 C 4.968482 8.016246 11.036021 4.832367 6.599798 28 C 6.081088 9.988961 13.518806 7.444100 8.784964 29 C 6.286965 9.376769 12.252580 6.003405 7.754197 30 C 6.760402 10.283995 13.443596 7.219264 8.774045 31 C 8.191660 11.676528 14.704056 8.447233 10.011565 32 H 2.776257 2.367990 6.076462 3.303956 4.076457 33 H 3.337228 3.902753 7.419957 2.566503 2.075225 34 H 3.340736 2.314407 6.389766 3.352057 2.059550 35 H 4.386975 4.975538 6.949690 2.530017 5.200089 36 H 4.788842 3.939978 5.470883 3.111017 5.151855 37 H 3.828927 4.642522 7.093877 3.847499 5.928563 38 H 5.213362 4.583200 6.353565 0.972417 2.490304 39 H 6.455406 4.491477 4.493675 2.327222 3.854532 40 H 6.946831 2.570650 2.607926 5.835831 5.080855 41 H 8.349689 5.191227 2.597194 4.752422 5.398383 42 H 5.817867 3.137377 5.825323 4.845620 2.128278 43 H 2.453021 6.812874 11.102321 6.152051 6.678614 44 H 8.044391 6.180025 6.756036 4.636190 3.129739 45 H 4.441315 8.713337 12.665436 7.041079 8.074460 46 H 4.896157 7.381620 10.107007 3.877545 5.882193 47 H 6.782586 10.856073 14.515834 8.491314 9.721734 48 H 7.107835 9.839734 12.362702 6.143017 8.015018 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611704 10.687315 12.755745 0.000000 10 C 3.201416 2.981322 4.423668 10.328560 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.545000 2.429676 3.603195 10.341683 1.548958 13 C 4.650868 3.361918 4.202152 11.775644 1.536026 14 C 3.033654 5.406667 6.925834 10.124821 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546496 16 C 5.508610 4.201122 4.381882 12.881053 2.574649 17 C 5.474173 3.649791 4.515833 12.163738 2.547977 18 C 1.379111 6.024210 7.797126 6.865033 4.409207 19 C 6.841474 5.096215 4.853254 14.179854 3.864428 20 C 6.813718 4.639377 4.973782 13.520317 3.842252 21 C 6.043866 2.199906 1.323091 12.288210 3.533513 22 C 2.313861 6.500645 7.980024 7.767281 4.790542 23 C 7.379797 5.254228 5.111408 14.446208 4.328699 24 C 2.457585 6.733443 8.662278 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791853 4.084919 26 C 3.735695 7.968335 9.812824 4.831762 6.815851 27 C 2.839500 6.454639 8.557824 4.833001 5.541322 28 C 4.873154 8.813178 10.737650 3.509159 7.908023 29 C 4.222190 7.466612 9.599705 3.510362 6.834916 30 C 5.068685 8.590562 10.641498 2.595248 7.917386 31 C 6.469993 9.720544 11.787156 1.159870 9.238577 32 H 3.327667 4.962016 5.977798 10.939022 2.141144 33 H 2.956142 2.719295 4.199481 9.354087 2.163952 34 H 3.981900 3.304716 3.917248 10.983753 2.197569 35 H 2.805748 5.332638 7.109194 9.341758 2.828502 36 H 4.067413 5.511457 6.830731 11.087158 2.770796 37 H 3.275185 6.411637 7.883459 10.193531 3.500324 38 H 3.766398 1.995260 4.085606 9.642688 1.934789 39 H 5.244088 3.549108 4.836463 11.459460 2.711753 40 H 7.577363 5.917058 5.377192 15.022876 4.726189 41 H 7.553298 5.225398 5.578988 13.927122 4.711021 42 H 6.368424 3.227688 2.152230 12.883765 3.923944 43 H 3.356289 7.348486 8.726854 7.732309 5.806784 44 H 7.160895 2.101082 2.149991 11.991530 4.924088 45 H 4.091012 8.426193 10.123710 5.633804 7.124229 46 H 2.469231 5.640070 7.810080 5.651285 4.737356 47 H 5.836281 9.794320 11.659146 3.490957 8.896546 48 H 4.854571 7.550511 9.738346 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405047 5.888329 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867452 5.831146 20 C 4.741690 4.800293 2.438388 4.687048 6.166245 21 C 4.828880 2.528658 3.455450 6.032661 5.411104 22 C 3.915542 4.546478 6.180027 4.770696 2.436423 23 C 5.074823 5.075013 2.792775 5.196201 6.528080 24 C 4.939853 5.514892 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081991 6.530924 6.171121 26 C 6.159708 6.694675 8.324104 6.587913 4.722651 27 C 5.222594 5.699523 7.004522 5.437876 4.124355 28 C 7.352880 7.806959 9.420986 7.672592 5.972202 29 C 6.583863 6.969025 8.272494 6.705568 5.509122 30 C 7.536221 7.927397 9.399589 7.724837 6.301897 31 C 8.916898 9.250596 10.701081 9.038745 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089040 2.864445 4.224428 3.066537 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223911 2.423015 2.715577 3.777948 3.753982 39 H 3.749009 3.882315 2.129819 3.624630 4.935217 40 H 5.163145 5.067392 3.424257 5.650329 6.474471 41 H 5.621930 5.709010 3.422468 5.387532 7.021654 42 H 4.986073 2.864565 3.751026 6.271496 5.564693 43 H 4.950588 5.417274 7.179492 5.814162 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021472 45 H 6.339197 6.913921 8.605732 6.862305 4.846738 46 H 4.577654 5.051770 6.142394 4.721028 3.722654 47 H 8.289021 8.733357 10.412803 8.629352 6.866488 48 H 7.050420 7.368176 8.507813 7.059142 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505459 4.151525 6.832460 4.226507 4.784593 22 C 6.653276 7.278619 1.367481 8.008333 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767527 1.475717 9.251504 9.140422 25 C 4.677916 4.178462 7.308244 5.290158 4.840811 26 C 9.121718 9.132130 2.510230 10.487129 10.499422 27 C 8.069264 7.525562 2.483456 9.376082 8.903925 28 C 10.310137 10.120151 3.780601 11.668339 11.500413 29 C 9.387516 8.690668 3.763104 10.676177 10.057465 30 C 10.430798 9.924649 4.269821 11.755864 11.302145 31 C 11.778253 11.143850 5.705175 13.088339 12.510931 32 H 2.753043 3.846055 4.310334 3.981414 4.816000 33 H 4.137738 4.473027 3.612492 5.461308 5.725208 34 H 2.924301 4.162971 4.688574 4.204467 5.161129 35 H 4.570972 3.833106 4.107387 5.593191 4.990925 36 H 3.385747 3.000768 5.355822 4.171952 3.851599 37 H 4.564669 4.627194 4.322437 5.532256 5.581772 38 H 3.997833 2.877103 4.909810 5.046633 4.191062 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405902 4.636686 7.082462 4.054138 5.150405 43 H 7.570229 8.315716 2.212043 8.914960 9.572484 44 H 5.562492 4.717725 8.035619 6.057854 5.271267 45 H 9.260547 9.533792 2.740514 10.626435 10.873823 46 H 7.291209 6.553963 2.671806 8.555936 7.924038 47 H 11.250141 11.155544 4.655327 12.615967 12.533511 48 H 9.712340 8.761011 4.630357 10.947209 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834523 2.538386 9.781428 0.000000 25 C 2.090525 7.713338 5.337665 8.010228 0.000000 26 C 8.959528 3.032859 11.088845 1.400356 9.212480 27 C 7.902175 3.763367 9.718284 1.400137 7.715932 28 C 9.988517 4.412961 12.186726 2.421563 10.029697 29 C 9.048594 4.946552 10.948252 2.421653 8.669386 30 C 10.029746 5.208997 12.124602 2.794299 9.784502 31 C 11.260972 6.620429 13.396127 4.229676 10.864005 32 H 4.832241 4.221902 4.843606 5.693701 5.970240 33 H 3.240223 3.838545 6.111540 4.607163 3.883934 34 H 2.645197 4.510095 5.149831 5.945734 4.135850 35 H 6.341661 4.878601 5.739964 4.914657 6.512260 36 H 6.020826 5.792183 4.341067 6.411266 6.495005 37 H 6.910525 4.658436 5.957322 5.393465 7.551776 38 H 3.706801 5.654389 5.090494 5.583100 3.187845 39 H 4.603481 7.258903 3.369686 7.386744 4.193915 40 H 4.714023 8.513587 2.161183 9.971238 6.017749 41 H 5.591621 9.418319 2.143918 9.810259 5.318374 42 H 1.080340 6.927812 4.875590 8.203958 3.149902 43 H 7.620461 1.079855 9.811903 2.943066 8.517486 44 H 3.134654 8.551717 5.900659 8.601814 1.080361 45 H 9.176173 2.746005 11.343091 2.161946 9.653905 46 H 7.212877 4.024197 8.803125 2.146125 6.907916 47 H 10.888797 5.076794 13.182739 3.404427 10.992134 48 H 9.315859 5.884823 11.089141 3.404744 8.698462 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146847 8.074009 7.525289 8.390099 33 H 5.748087 4.815042 6.820964 6.052678 6.952414 34 H 7.012027 6.349763 8.218315 7.659185 8.504257 35 H 6.209172 4.755838 7.159614 5.936214 7.043507 36 H 7.668915 6.417783 8.736818 7.655999 8.732621 37 H 6.493908 5.651908 7.607643 6.898548 7.785593 38 H 6.942349 5.169718 7.782330 6.244735 7.480573 39 H 8.779721 6.966943 9.660039 8.039437 9.332348 40 H 11.148918 10.203331 12.378843 11.530654 12.554989 41 H 11.191969 9.446556 12.120304 10.521561 11.816800 42 H 9.260716 8.437882 10.372133 9.642142 10.546245 43 H 2.930861 4.299474 4.259553 5.300439 5.284322 44 H 9.807621 8.157122 10.517467 8.991305 10.145432 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266314 3.314917 0.000000 34 H 9.868291 2.595271 1.778606 0.000000 35 H 8.292817 3.058508 4.276905 4.727829 0.000000 36 H 10.020024 2.493837 4.742109 4.532871 1.776047 37 H 9.104506 2.475473 4.896664 4.856704 1.774496 38 H 8.646924 4.034885 2.568280 3.478299 3.477091 39 H 10.482643 4.300058 4.508518 4.619376 3.513603 40 H 13.914145 4.513237 6.141342 4.679415 6.470435 41 H 12.962093 5.791040 6.572839 6.161504 5.545216 42 H 11.825856 4.755016 3.634099 2.541518 6.740114 43 H 6.624516 5.157613 4.669500 5.284462 5.936721 44 H 11.129593 6.907433 4.773922 5.187480 7.119731 45 H 4.583949 6.830183 6.005089 7.066086 6.642522 46 H 4.598456 5.585191 4.269261 5.814608 3.952168 47 H 2.675067 8.948874 7.736498 9.076949 8.160373 48 H 2.675714 8.056728 6.502836 8.162319 6.180760 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139684 4.681543 2.399555 0.000000 40 H 4.982731 6.188875 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739075 2.495002 4.297511 42 H 6.247153 7.042438 4.523535 5.259569 4.309746 43 H 6.831118 5.625391 6.642790 8.316915 9.352787 44 H 7.182426 8.308150 3.712037 4.569603 6.816145 45 H 7.950371 6.657785 7.495624 9.291908 11.200524 46 H 5.623806 5.094775 4.210697 5.939494 9.435435 47 H 9.705757 8.494662 8.828915 10.721141 13.289283 48 H 7.925043 7.345165 6.299345 8.004442 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461524 7.598385 0.000000 44 H 5.549825 4.165655 9.358824 0.000000 45 H 11.635807 9.355311 2.296800 10.330679 0.000000 46 H 8.422869 7.817723 4.765058 7.319325 4.294304 47 H 13.173600 11.225874 4.717127 11.489988 2.455646 48 H 10.456945 10.003138 6.316387 8.897129 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190808447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769478515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000408 -0.000003044 -0.000001997 2 9 0.000000303 -0.000001998 -0.000000414 3 9 -0.000000300 0.000001676 0.000000230 4 8 -0.000000212 0.000001505 0.000000496 5 7 0.000000075 -0.000000798 0.000002701 6 7 0.000000075 -0.000000373 -0.000001334 7 7 0.000000049 0.000000468 0.000003519 8 7 0.000000196 -0.000000636 0.000004877 9 7 -0.000000311 0.000001752 -0.000000255 10 6 -0.000000041 0.000000132 0.000000136 11 6 0.000000005 -0.000000292 -0.000001524 12 6 0.000000207 -0.000001179 0.000001228 13 6 -0.000000132 0.000000552 0.000000149 14 6 -0.000000183 0.000000968 -0.000002686 15 6 0.000000145 -0.000001074 -0.000001592 16 6 0.000000133 -0.000000510 -0.000000122 17 6 -0.000000303 0.000002048 0.000000437 18 6 0.000000198 -0.000001288 -0.000001490 19 6 0.000000001 -0.000000190 -0.000000103 20 6 -0.000000368 0.000002446 0.000000455 21 6 0.000000295 -0.000001470 0.000003576 22 6 0.000000403 -0.000002750 -0.000001837 23 6 -0.000000155 0.000001298 0.000000233 24 6 0.000000072 -0.000000675 -0.000001271 25 6 -0.000000051 0.000000410 0.000004791 26 6 0.000000183 -0.000001419 -0.000001623 27 6 -0.000000135 0.000000738 -0.000000625 28 6 0.000000091 -0.000000878 -0.000001295 29 6 -0.000000298 0.000001396 -0.000000390 30 6 -0.000000145 0.000000583 -0.000000715 31 6 -0.000000034 0.000001277 -0.000000555 32 1 0.000000177 -0.000001217 -0.000001907 33 1 0.000000214 -0.000001285 0.000001389 34 1 0.000000350 -0.000002232 0.000000890 35 1 -0.000000319 0.000001881 -0.000002352 36 1 -0.000000261 0.000001499 -0.000002671 37 1 -0.000000140 0.000000608 -0.000003856 38 1 -0.000000206 0.000001549 0.000001634 39 1 -0.000000439 0.000002909 0.000000623 40 1 0.000000169 -0.000001071 -0.000000273 41 1 -0.000000550 0.000003608 0.000000687 42 1 0.000000410 -0.000002487 0.000003165 43 1 0.000000546 -0.000003735 -0.000001939 44 1 -0.000000137 0.000001381 0.000005631 45 1 0.000000379 -0.000002590 -0.000002137 46 1 -0.000000206 0.000001437 -0.000000325 47 1 0.000000227 -0.000001491 -0.000001668 48 1 -0.000000384 0.000002561 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001544 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 0.000000057 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= 7.82D-11 DEPred=-1.17D-11 R=-6.70D+00 Trust test=-6.70D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00222 0.00303 0.00346 0.00530 0.00563 Eigenvalues --- 0.00769 0.00953 0.01196 0.01474 0.01518 Eigenvalues --- 0.01670 0.01829 0.01921 0.02086 0.02101 Eigenvalues --- 0.02152 0.02165 0.02173 0.02195 0.02200 Eigenvalues --- 0.02210 0.02214 0.02216 0.02245 0.02256 Eigenvalues --- 0.02259 0.02277 0.02287 0.02315 0.02464 Eigenvalues --- 0.02507 0.02549 0.02744 0.03135 0.03883 Eigenvalues --- 0.04923 0.05065 0.05293 0.05545 0.05618 Eigenvalues --- 0.05685 0.05883 0.06464 0.06495 0.06728 Eigenvalues --- 0.07637 0.08276 0.08340 0.09302 0.12441 Eigenvalues --- 0.14537 0.15108 0.15773 0.15951 0.15986 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16021 0.16071 0.16160 0.16315 0.17079 Eigenvalues --- 0.17697 0.19238 0.19733 0.21939 0.22060 Eigenvalues --- 0.22717 0.22852 0.23350 0.23965 0.24008 Eigenvalues --- 0.24178 0.24726 0.24829 0.24903 0.25025 Eigenvalues --- 0.25268 0.25507 0.25871 0.26528 0.27257 Eigenvalues --- 0.28033 0.28787 0.29484 0.30561 0.31650 Eigenvalues --- 0.32403 0.32602 0.33066 0.34509 0.34547 Eigenvalues --- 0.34566 0.34688 0.34784 0.34857 0.35070 Eigenvalues --- 0.35456 0.35486 0.35545 0.35567 0.35645 Eigenvalues --- 0.35698 0.35731 0.36002 0.36067 0.36231 Eigenvalues --- 0.36298 0.40192 0.41543 0.42018 0.42666 Eigenvalues --- 0.42992 0.43482 0.44334 0.45697 0.46224 Eigenvalues --- 0.46740 0.46912 0.47312 0.47719 0.47806 Eigenvalues --- 0.48070 0.48966 0.49712 0.49972 0.51910 Eigenvalues --- 0.52656 0.53729 0.54839 0.56276 0.60917 Eigenvalues --- 0.64876 0.65859 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.83017833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56817 0.43183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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-0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 -0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.914134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707098 2.595526 2 9 0 -3.549907 -0.986262 1.770197 3 9 0 -6.992727 -0.953910 -1.394696 4 8 0 -0.814900 0.232492 -1.269207 5 7 0 -2.113616 2.018081 0.699682 6 7 0 1.554236 -1.055083 0.250582 7 7 0 -1.845307 2.724894 -0.422781 8 7 0 -3.653275 3.571423 0.626071 9 7 0 8.627955 0.998984 -1.668101 10 6 0 -1.513030 -0.224054 -0.137161 11 6 0 -0.879499 -1.583701 0.285863 12 6 0 -1.361795 0.816090 1.000598 13 6 0 -2.998512 -0.432732 -0.467577 14 6 0 -0.817883 -2.562549 -0.891193 15 6 0 0.487909 -1.412387 0.896640 16 6 0 -3.943215 -0.798720 0.489559 17 6 0 -3.470730 -0.253374 -1.767726 18 6 0 2.656784 -0.986617 1.076200 19 6 0 -5.286716 -0.979875 0.211876 20 6 0 -4.810246 -0.424934 -2.099537 21 6 0 -3.197522 2.528911 1.301369 22 6 0 2.414572 -1.304172 2.384059 23 6 0 -5.696301 -0.785234 -1.097866 24 6 0 3.951403 -0.574437 0.500169 25 6 0 -2.795535 3.643937 -0.420669 26 6 0 5.149800 -0.724828 1.208847 27 6 0 3.986538 -0.017650 -0.784019 28 6 0 6.354434 -0.319847 0.656976 29 6 0 5.185965 0.388815 -1.347101 30 6 0 6.375617 0.240328 -0.625641 31 6 0 7.621262 0.659682 -1.202546 32 1 0 -1.532484 -2.000845 1.057466 33 1 0 -0.306869 1.078886 1.099856 34 1 0 -1.726907 0.428185 1.950456 35 1 0 -0.157112 -2.177649 -1.668624 36 1 0 -1.813180 -2.713643 -1.315792 37 1 0 -0.436470 -3.528699 -0.552622 38 1 0 -1.008378 1.180261 -1.368679 39 1 0 -2.756860 0.021768 -2.534256 40 1 0 -5.984100 -1.260602 0.990653 41 1 0 -5.164510 -0.283294 -3.113217 42 1 0 -3.605954 2.119100 2.213714 43 1 0 3.099177 -1.311021 3.219138 44 1 0 -2.864404 4.390470 -1.198567 45 1 0 5.151003 -1.172893 2.196288 46 1 0 3.059631 0.093937 -1.333918 47 1 0 7.278049 -0.440974 1.211318 48 1 0 5.205166 0.821655 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602024 4.266568 6.291967 0.000000 5 N 5.072387 3.497858 6.084807 2.958297 0.000000 6 N 2.560201 5.325997 8.704467 3.095223 4.806159 7 N 5.961593 4.635460 6.401106 2.826702 1.353329 8 N 7.156740 4.700234 5.976126 4.774611 2.188342 9 N 9.349086 12.808725 15.744658 9.482307 11.046552 10 C 3.851476 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113079 6.371222 2.391856 3.829769 12 C 3.662305 2.937446 6.370065 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855174 14 C 3.921589 4.126940 6.400776 2.820489 5.019161 15 C 1.745602 4.153149 7.837113 3.015598 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617924 18 C 2.534771 6.245371 9.960897 4.363456 5.650371 19 C 6.540181 2.333433 2.343548 4.864215 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590835 21 C 5.939777 3.563764 5.813982 4.190261 1.340830 22 C 1.715963 6.004408 10.143912 5.112454 5.863359 23 C 7.495024 3.587925 1.340626 4.989309 4.891359 24 C 3.982237 7.619201 11.113437 5.147763 6.598894 25 C 7.097405 5.177616 6.301218 4.034958 2.088925 26 C 4.707195 8.721718 12.420623 6.529537 7.780746 27 C 4.968482 8.016248 11.036021 4.832368 6.599807 28 C 6.081088 9.988962 13.518806 7.444099 8.784965 29 C 6.286965 9.376772 12.252580 6.003406 7.754206 30 C 6.760402 10.283997 13.443596 7.219263 8.774051 31 C 8.191661 11.676530 14.704056 8.447234 10.011572 32 H 2.776257 2.367987 6.076465 3.303956 4.076456 33 H 3.337220 3.902754 7.419956 2.566503 2.075225 34 H 3.340731 2.314408 6.389764 3.352057 2.059550 35 H 4.386977 4.975535 6.949691 2.530019 5.200090 36 H 4.788844 3.939973 5.470886 3.111020 5.151855 37 H 3.828931 4.642517 7.093880 3.847500 5.928563 38 H 5.213356 4.583201 6.353565 0.972417 2.490303 39 H 6.455405 4.491477 4.493675 2.327222 3.854528 40 H 6.946831 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398378 42 H 5.817862 3.137375 5.825310 4.845618 2.128279 43 H 2.453021 6.812872 11.102321 6.152046 6.678607 44 H 8.044384 6.180026 6.756029 4.636188 3.129739 45 H 4.441315 8.713336 12.665437 7.041076 8.074455 46 H 4.896157 7.381623 10.107007 3.877548 5.882206 47 H 6.782587 10.856073 14.515835 8.491312 9.721733 48 H 7.107835 9.839737 12.362702 6.143019 8.015031 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975938 2.255094 0.000000 9 N 7.611704 10.687320 12.755755 0.000000 10 C 3.201417 2.981322 4.423666 10.328562 0.000000 11 C 2.490732 4.472019 5.863862 10.043900 1.558509 12 C 3.545003 2.429676 3.603195 10.341688 1.548958 13 C 4.650869 3.361918 4.202147 11.775645 1.536027 14 C 3.033653 5.406668 6.925832 10.124820 2.553498 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508611 4.201123 4.381877 12.881054 2.574649 17 C 5.474174 3.649789 4.515823 12.163738 2.547977 18 C 1.379111 6.024208 7.797127 6.865033 4.409206 19 C 6.841475 5.096215 4.853247 14.179855 3.864428 20 C 6.813720 4.639374 4.973770 13.520316 3.842253 21 C 6.043870 2.199907 1.323091 12.288220 3.533510 22 C 2.313861 6.500638 7.980020 7.767282 4.790540 23 C 7.379798 5.254227 5.111397 14.446208 4.328699 24 C 2.457585 6.733444 8.662282 5.389545 5.512620 25 C 6.438312 1.321959 1.355227 11.791861 4.084917 26 C 3.735696 7.968332 9.812824 4.831762 6.815850 27 C 2.839500 6.454646 8.557835 4.833001 5.541324 28 C 4.873155 8.813177 10.737653 3.509159 7.908023 29 C 4.222190 7.466620 9.599717 3.510362 6.834918 30 C 5.068685 8.590565 10.641506 2.595248 7.917387 31 C 6.469993 9.720548 11.787165 1.159870 9.238578 32 H 3.327667 4.962016 5.977795 10.939022 2.141144 33 H 2.956146 2.719294 4.199482 9.354094 2.163952 34 H 3.981904 3.304716 3.917248 10.983758 2.197568 35 H 2.805747 5.332640 7.109192 9.341757 2.828502 36 H 4.067412 5.511459 6.830727 11.087157 2.770796 37 H 3.275183 6.411639 7.883456 10.193528 3.500324 38 H 3.766398 1.995260 4.085604 9.642689 1.934789 39 H 5.244089 3.549105 4.836453 11.459459 2.711753 40 H 7.577364 5.917058 5.377186 15.022877 4.726188 41 H 7.553300 5.225395 5.578974 13.927121 4.711021 42 H 6.368429 3.227688 2.152230 12.883776 3.923941 43 H 3.356289 7.348477 8.726848 7.732310 5.806781 44 H 7.160897 2.101082 2.149991 11.991537 4.924087 45 H 4.091013 8.426186 10.123706 5.633804 7.124227 46 H 2.469231 5.640082 7.810095 5.651285 4.737360 47 H 5.836282 9.794316 11.659146 3.490957 8.896545 48 H 4.854571 7.550523 9.738362 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845161 4.491900 17 C 3.563913 3.640739 1.394828 3.624664 4.910497 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867452 5.831147 20 C 4.741693 4.800291 2.438388 4.687052 6.166246 21 C 4.828878 2.528658 3.455445 6.032658 5.411104 22 C 3.915542 4.546474 6.180026 4.770698 2.436423 23 C 5.074824 5.075012 2.792775 5.196203 6.528081 24 C 4.939853 5.514895 7.018399 5.351127 3.585406 25 C 5.612359 3.474525 4.081988 6.530923 6.171120 26 C 6.159708 6.694674 8.324104 6.587915 4.722651 27 C 5.222593 5.699530 7.004524 5.437873 4.124355 28 C 7.352880 7.806960 9.420986 7.672593 5.972202 29 C 6.583863 6.969033 8.272495 6.705565 5.509122 30 C 7.536221 7.927402 9.399590 7.724835 6.301897 31 C 8.916898 9.250601 10.701082 9.038744 7.719117 32 H 1.093512 2.822675 2.633244 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181562 2.622863 34 H 2.745298 1.089040 2.864444 4.224427 3.066537 35 H 2.166711 4.187897 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423014 2.715578 3.777950 3.753981 39 H 3.749011 3.882313 2.129819 3.624635 4.935218 40 H 5.163145 5.067391 3.424257 5.650327 6.474471 41 H 5.621932 5.709007 3.422468 5.387537 7.021656 42 H 4.986071 2.864565 3.751020 6.271493 5.564693 43 H 4.950588 5.417268 7.179490 5.814164 3.496140 44 H 6.467929 4.457618 4.880124 7.254461 7.021471 45 H 6.339198 6.913918 8.605731 6.862309 4.846739 46 H 4.577653 5.051780 6.142396 4.721021 3.722654 47 H 8.289022 8.733356 10.412803 8.629354 6.866488 48 H 7.050419 7.368186 8.507814 7.059137 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505455 4.151517 6.832462 4.226500 4.784583 22 C 6.653275 7.278618 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897810 7.767527 1.475717 9.251505 9.140422 25 C 4.677914 4.178455 7.308244 5.290155 4.840802 26 C 9.121718 9.132129 2.510230 10.487129 10.499422 27 C 8.069266 7.525563 2.483456 9.376083 8.903925 28 C 10.310137 10.120151 3.780601 11.668339 11.500413 29 C 9.387518 8.690668 3.763104 10.676178 10.057465 30 C 10.430799 9.924648 4.269821 11.755864 11.302145 31 C 11.778254 11.143850 5.705175 13.088340 12.510930 32 H 2.753043 3.846057 4.310334 3.981415 4.816003 33 H 4.137737 4.473026 3.612493 5.461308 5.725207 34 H 2.924301 4.162970 4.688576 4.204466 5.161127 35 H 4.570971 3.833108 4.107387 5.593190 4.990927 36 H 3.385745 3.000772 5.355822 4.171950 3.851603 37 H 4.564667 4.627198 4.322437 5.532255 5.581776 38 H 3.997834 2.877104 4.909807 5.046634 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405895 4.636678 7.082465 4.054129 5.150394 43 H 7.570227 8.315715 2.212043 8.914959 9.572483 44 H 5.562490 4.717719 8.035617 6.057851 5.271259 45 H 9.260546 9.533792 2.740515 10.626435 10.873823 46 H 7.291211 6.553964 2.671806 8.555938 7.924038 47 H 11.250141 11.155543 4.655327 12.615967 12.533511 48 H 9.712342 8.761011 4.630357 10.947211 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794140 8.841910 0.000000 24 C 7.834527 2.538386 9.781428 0.000000 25 C 2.090524 7.713333 5.337659 8.010230 0.000000 26 C 8.959529 3.032859 11.088845 1.400356 9.212479 27 C 7.902185 3.763368 9.718285 1.400137 7.715941 28 C 9.988520 4.412961 12.186726 2.421563 10.029698 29 C 9.048606 4.946552 10.948253 2.421653 8.669396 30 C 10.029754 5.208998 12.124602 2.794299 9.784507 31 C 11.260981 6.620429 13.396127 4.229676 10.864012 32 H 4.832238 4.221902 4.843608 5.693701 5.970238 33 H 3.240224 3.838540 6.111539 4.607166 3.883933 34 H 2.645197 4.510092 5.149830 5.945737 4.135850 35 H 6.341660 4.878603 5.739965 4.914656 6.512259 36 H 6.020822 5.792184 4.341069 6.411266 6.495004 37 H 6.910523 4.658439 5.957324 5.393464 7.551775 38 H 3.706799 5.654383 5.090495 5.583098 3.187844 39 H 4.603473 7.258902 3.369686 7.386744 4.193907 40 H 4.714018 8.513587 2.161183 9.971239 6.017747 41 H 5.591610 9.418319 2.143918 9.810259 5.318364 42 H 1.080340 6.927810 4.875579 8.203964 3.149902 43 H 7.620455 1.079855 9.811902 2.943066 8.517478 44 H 3.134654 8.551711 5.900653 8.601815 1.080361 45 H 9.176170 2.746005 11.343092 2.161946 9.653899 46 H 7.212892 4.024197 8.803126 2.146125 6.907930 47 H 10.888798 5.076794 13.182739 3.404427 10.992132 48 H 9.315874 5.884824 11.089141 3.404744 8.698477 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748087 4.815052 6.820965 6.052688 6.952420 34 H 7.012027 6.349770 8.218317 7.659193 8.504262 35 H 6.209174 4.755834 7.159615 5.936210 7.043506 36 H 7.668916 6.417779 8.736819 7.655995 8.732620 37 H 6.493911 5.651903 7.607644 6.898542 7.785591 38 H 6.942345 5.169720 7.782327 6.244737 7.480572 39 H 8.779720 6.966943 9.660039 8.039436 9.332347 40 H 11.148918 10.203333 12.378844 11.530655 12.554990 41 H 11.191969 9.446555 12.120304 10.521561 11.816799 42 H 9.260719 8.437893 10.372138 9.642154 10.546255 43 H 2.930861 4.299475 4.259554 5.300440 5.284323 44 H 9.807618 8.157130 10.517467 8.991315 10.145437 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266321 3.314916 0.000000 34 H 9.868297 2.595269 1.778606 0.000000 35 H 8.292815 3.058508 4.276906 4.727829 0.000000 36 H 10.020022 2.493837 4.742109 4.532869 1.776047 37 H 9.104503 2.475473 4.896664 4.856703 1.774496 38 H 8.646924 4.034885 2.568279 3.478298 3.477094 39 H 10.482642 4.300061 4.508517 4.619375 3.513608 40 H 13.914146 4.513237 6.141341 4.679414 6.470433 41 H 12.962092 5.791044 6.572837 6.161502 5.545220 42 H 11.825866 4.755012 3.634100 2.541518 6.740112 43 H 6.624516 5.157613 4.669493 5.284457 5.936724 44 H 11.129599 6.907431 4.773921 5.187480 7.119731 45 H 4.583949 6.830184 6.005084 7.066083 6.642527 46 H 4.598456 5.585190 4.269275 5.814618 3.952160 47 H 2.675067 8.948874 7.736497 9.076949 8.160376 48 H 2.675714 8.056727 6.502848 8.162329 6.180754 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813246 0.000000 39 H 3.139691 4.681548 2.399555 0.000000 40 H 4.982728 6.188873 6.023459 4.948185 0.000000 41 H 4.513174 6.280419 4.739076 2.495003 4.297511 42 H 6.247147 7.042434 4.523533 5.259561 4.309737 43 H 6.831120 5.625395 6.642783 8.316913 9.352786 44 H 7.182425 8.308150 3.712036 4.569594 6.816143 45 H 7.950375 6.657791 7.495618 9.291908 11.200524 46 H 5.623800 5.094766 4.210702 5.939494 9.435437 47 H 9.705759 8.494665 8.828911 10.721140 13.289284 48 H 7.925038 7.345157 6.299350 8.004442 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047874 0.000000 43 H 10.461523 7.598382 0.000000 44 H 5.549815 4.165655 9.358815 0.000000 45 H 11.635808 9.355310 2.296800 10.330672 0.000000 46 H 8.422868 7.817737 4.765059 7.319338 4.294303 47 H 13.173600 11.225877 4.717127 11.489984 2.455646 48 H 10.456944 10.003154 6.316388 8.897143 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193179141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771849037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1876. 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 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2439 949. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003001 -0.000001978 2 9 0.000000280 -0.000001968 -0.000000392 3 9 -0.000000269 0.000001645 0.000000234 4 8 -0.000000213 0.000001374 0.000000519 5 7 0.000000180 -0.000000762 0.000002823 6 7 -0.000000018 -0.000000261 -0.000001330 7 7 -0.000000217 0.000000304 0.000003459 8 7 0.000000204 -0.000000631 0.000004840 9 7 -0.000000350 0.000001740 -0.000000237 10 6 -0.000000013 0.000000141 0.000000159 11 6 0.000000029 -0.000000330 -0.000001571 12 6 0.000000193 -0.000001159 0.000001305 13 6 -0.000000109 0.000000548 0.000000133 14 6 -0.000000196 0.000001030 -0.000002676 15 6 0.000000169 -0.000001050 -0.000001627 16 6 0.000000113 -0.000000525 -0.000000138 17 6 -0.000000282 0.000002024 0.000000448 18 6 0.000000177 -0.000001244 -0.000001492 19 6 0.000000018 -0.000000170 -0.000000085 20 6 -0.000000355 0.000002415 0.000000446 21 6 0.000000345 -0.000001488 0.000003569 22 6 0.000000446 -0.000002907 -0.000001842 23 6 -0.000000190 0.000001326 0.000000239 24 6 0.000000100 -0.000000651 -0.000001251 25 6 0.000000034 0.000000615 0.000004781 26 6 0.000000171 -0.000001543 -0.000001672 27 6 -0.000000147 0.000000846 -0.000000562 28 6 0.000000101 -0.000000947 -0.000001291 29 6 -0.000000346 0.000001478 -0.000000396 30 6 -0.000000203 0.000000570 -0.000000684 31 6 0.000000079 0.000001316 -0.000000606 32 1 0.000000169 -0.000001222 -0.000001924 33 1 0.000000199 -0.000001273 0.000001394 34 1 0.000000362 -0.000002207 0.000000881 35 1 -0.000000318 0.000001880 -0.000002362 36 1 -0.000000271 0.000001502 -0.000002681 37 1 -0.000000138 0.000000609 -0.000003858 38 1 -0.000000230 0.000001548 0.000001619 39 1 -0.000000441 0.000002884 0.000000600 40 1 0.000000161 -0.000001059 -0.000000279 41 1 -0.000000543 0.000003581 0.000000677 42 1 0.000000444 -0.000002482 0.000003166 43 1 0.000000565 -0.000003787 -0.000001941 44 1 -0.000000150 0.000001388 0.000005618 45 1 0.000000385 -0.000002655 -0.000002157 46 1 -0.000000221 0.000001486 -0.000000314 47 1 0.000000241 -0.000001554 -0.000001696 48 1 -0.000000384 0.000002625 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001549 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 0.000000097 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= 5.46D-12 DEPred=-4.91D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00310 0.00377 0.00453 0.00628 Eigenvalues --- 0.00788 0.00995 0.01153 0.01490 0.01516 Eigenvalues --- 0.01683 0.01828 0.01921 0.02094 0.02101 Eigenvalues --- 0.02150 0.02164 0.02171 0.02195 0.02201 Eigenvalues --- 0.02211 0.02214 0.02218 0.02246 0.02254 Eigenvalues --- 0.02266 0.02276 0.02287 0.02313 0.02467 Eigenvalues --- 0.02510 0.02533 0.02789 0.03375 0.03886 Eigenvalues --- 0.04917 0.05019 0.05337 0.05590 0.05618 Eigenvalues --- 0.05689 0.05956 0.06472 0.06508 0.06800 Eigenvalues --- 0.07585 0.08201 0.08290 0.09306 0.12366 Eigenvalues --- 0.14690 0.14961 0.15622 0.15946 0.15957 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16024 0.16067 0.16145 0.16316 0.17066 Eigenvalues --- 0.17503 0.19248 0.20245 0.21947 0.22295 Eigenvalues --- 0.22691 0.23088 0.23405 0.23903 0.24012 Eigenvalues --- 0.24208 0.24730 0.24796 0.24888 0.25016 Eigenvalues --- 0.25257 0.25601 0.25893 0.26491 0.27490 Eigenvalues --- 0.28002 0.28980 0.29465 0.30239 0.31731 Eigenvalues --- 0.32388 0.32705 0.33565 0.34474 0.34516 Eigenvalues --- 0.34552 0.34650 0.34704 0.34853 0.35098 Eigenvalues --- 0.35441 0.35488 0.35532 0.35579 0.35658 Eigenvalues --- 0.35703 0.35738 0.35989 0.36061 0.36247 Eigenvalues --- 0.36364 0.40271 0.41483 0.42016 0.42650 Eigenvalues --- 0.42968 0.43456 0.44644 0.45716 0.46398 Eigenvalues --- 0.46747 0.46850 0.47315 0.47711 0.47779 Eigenvalues --- 0.48085 0.49177 0.49726 0.50130 0.51818 Eigenvalues --- 0.52646 0.53751 0.54809 0.56243 0.60930 Eigenvalues --- 0.65048 0.65691 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.47768835D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41889 0.58111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 -0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 -0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 -0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 0.00000 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0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000021 0.000004 NO Predicted change in Energy=-2.884351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760040 -1.707128 2.595515 2 9 0 -3.549903 -0.986235 1.770204 3 9 0 -6.992735 -0.953904 -1.394674 4 8 0 -0.814904 0.232476 -1.269224 5 7 0 -2.113598 2.018081 0.699669 6 7 0 1.554231 -1.055090 0.250577 7 7 0 -1.845304 2.724883 -0.422805 8 7 0 -3.653239 3.571442 0.626080 9 7 0 8.627945 0.999028 -1.668074 10 6 0 -1.513030 -0.224061 -0.137172 11 6 0 -0.879504 -1.583711 0.285854 12 6 0 -1.361780 0.816087 1.000583 13 6 0 -2.998514 -0.432734 -0.467578 14 6 0 -0.817890 -2.562559 -0.891202 15 6 0 0.487905 -1.412402 0.896632 16 6 0 -3.943215 -0.798705 0.489567 17 6 0 -3.470737 -0.253391 -1.767727 18 6 0 2.656779 -0.986630 1.076197 19 6 0 -5.286719 -0.979857 0.211891 20 6 0 -4.810255 -0.424948 -2.099530 21 6 0 -3.197484 2.528928 1.301376 22 6 0 2.414567 -1.304199 2.384053 23 6 0 -5.696308 -0.785231 -1.097852 24 6 0 3.951396 -0.574439 0.500171 25 6 0 -2.795520 3.643937 -0.420679 26 6 0 5.149793 -0.724829 1.208850 27 6 0 3.986531 -0.017642 -0.784012 28 6 0 6.354426 -0.319836 0.656986 29 6 0 5.185957 0.388834 -1.347088 30 6 0 6.375608 0.240349 -0.625627 31 6 0 7.621252 0.659716 -1.202526 32 1 0 -1.532490 -2.000852 1.057456 33 1 0 -0.306852 1.078877 1.099830 34 1 0 -1.726886 0.428188 1.950446 35 1 0 -0.157116 -2.177663 -1.668631 36 1 0 -1.813187 -2.713648 -1.315802 37 1 0 -0.436483 -3.528711 -0.552629 38 1 0 -1.008385 1.180244 -1.368702 39 1 0 -2.756868 0.021738 -2.534264 40 1 0 -5.984100 -1.260571 0.990674 41 1 0 -5.164522 -0.283320 -3.113211 42 1 0 -3.605902 2.119129 2.213732 43 1 0 3.099172 -1.311054 3.219132 44 1 0 -2.864396 4.390466 -1.198581 45 1 0 5.150996 -1.172902 2.196288 46 1 0 3.059625 0.093944 -1.333912 47 1 0 7.278040 -0.440962 1.211329 48 1 0 5.205158 0.821683 -2.340816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072397 3.497846 6.084813 2.958299 0.000000 6 N 2.560201 5.325992 8.704466 3.095225 4.806145 7 N 5.961610 4.635444 6.401098 2.826701 1.353329 8 N 7.156746 4.700225 5.976156 4.774622 2.188342 9 N 9.349086 12.808708 15.744661 9.482303 11.046511 10 C 3.851482 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371219 2.391856 3.829769 12 C 3.662314 2.937441 6.370069 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855177 14 C 3.921584 4.126957 6.400778 2.820484 5.019162 15 C 1.745602 4.153148 7.837110 3.015604 4.309852 16 C 5.232672 1.352736 3.588039 3.734034 3.365401 17 C 6.249057 3.613902 3.610313 2.745546 3.617935 18 C 2.534771 6.245362 9.960894 4.363462 5.650358 19 C 6.540174 2.333433 2.343548 4.864214 4.392523 20 C 7.397002 4.108330 2.353686 4.133334 4.590846 21 C 5.939779 3.563758 5.814012 4.190270 1.340830 22 C 1.715963 6.004400 10.143906 5.112463 5.863358 23 C 7.495018 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619190 11.113436 5.147765 6.598872 25 C 7.097418 5.177601 6.301225 4.034964 2.088925 26 C 4.707195 8.721706 12.420620 6.529540 7.780724 27 C 4.968482 8.016236 11.036022 4.832366 6.599777 28 C 6.081088 9.988948 13.518805 7.444100 8.784936 29 C 6.286965 9.376758 12.252582 6.003403 7.754171 30 C 6.760402 10.283982 13.443597 7.219262 8.774016 31 C 8.191660 11.676514 14.704058 8.447231 10.011533 32 H 2.776256 2.367997 6.076456 3.303956 4.076459 33 H 3.337238 3.902751 7.419958 2.566501 2.075225 34 H 3.340732 2.314405 6.389771 3.352057 2.059550 35 H 4.386972 4.975550 6.949700 2.530016 5.200089 36 H 4.788840 3.939997 5.470890 3.111010 5.151857 37 H 3.828922 4.642535 7.093879 3.847497 5.928563 38 H 5.213374 4.583195 6.353559 0.972417 2.490306 39 H 6.455405 4.491476 4.493675 2.327222 3.854544 40 H 6.946824 2.570650 2.607926 5.835831 5.080849 41 H 8.349684 5.191227 2.597195 4.752422 5.398392 42 H 5.817856 3.137377 5.825356 4.845628 2.128278 43 H 2.453021 6.812863 11.102313 6.152058 6.678608 44 H 8.044399 6.180009 6.756029 4.636194 3.129738 45 H 4.441314 8.713325 12.665433 7.041081 8.074439 46 H 4.896157 7.381612 10.107009 3.877544 5.882176 47 H 6.782586 10.856059 14.515833 8.491313 9.721705 48 H 7.107835 9.839722 12.362706 6.143013 8.014992 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611705 10.687292 12.755702 0.000000 10 C 3.201413 2.981319 4.423674 10.328551 0.000000 11 C 2.490732 4.472018 5.863869 10.043901 1.558509 12 C 3.544987 2.429677 3.603195 10.341654 1.548958 13 C 4.650867 3.361910 4.202163 11.775640 1.536026 14 C 3.033658 5.406664 6.925843 10.124833 2.553498 15 C 1.296962 4.929696 6.485443 8.868651 2.546496 16 C 5.508608 4.201110 4.381884 12.881045 2.574649 17 C 5.474173 3.649789 4.515857 12.163740 2.547977 18 C 1.379111 6.024208 7.797111 6.865033 4.409204 19 C 6.841472 5.096201 4.853260 14.179849 3.864427 20 C 6.813719 4.639373 4.973808 13.520321 3.842252 21 C 6.043853 2.199906 1.323091 12.288165 3.533519 22 C 2.313861 6.500650 7.980013 7.767281 4.790542 23 C 7.379797 5.254219 5.111425 14.446209 4.328699 24 C 2.457585 6.733435 8.662255 5.389545 5.512615 25 C 6.438305 1.321959 1.355227 11.791823 4.084920 26 C 3.735696 7.968324 9.812794 4.831762 6.815845 27 C 2.839500 6.454627 8.557802 4.833002 5.541316 28 C 4.873155 8.813163 10.737614 3.509159 7.908016 29 C 4.222190 7.466596 9.599676 3.510363 6.834908 30 C 5.068686 8.590544 10.641462 2.595248 7.917378 31 C 6.469993 9.720523 11.787115 1.159870 9.238568 32 H 3.327667 4.962015 5.977802 10.939024 2.141144 33 H 2.956125 2.719299 4.199479 9.354051 2.163951 34 H 3.981883 3.304716 3.917247 10.983718 2.197569 35 H 2.805751 5.332636 7.109204 9.341770 2.828503 36 H 4.067415 5.511451 6.830743 11.087168 2.770795 37 H 3.275192 6.411635 7.883466 10.193551 3.500324 38 H 3.766402 1.995260 4.085613 9.642682 1.934789 39 H 5.244089 3.549113 4.836492 11.459465 2.711753 40 H 7.577361 5.917043 5.377191 15.022869 4.726189 41 H 7.553300 5.225397 5.579020 13.927131 4.711021 42 H 6.368407 3.227688 2.152230 12.883712 3.923952 43 H 3.356289 7.348492 8.726840 7.732308 5.806783 44 H 7.160894 2.101082 2.149991 11.991504 4.924088 45 H 4.091013 8.426184 10.123680 5.633804 7.124224 46 H 2.469230 5.640061 7.810064 5.651285 4.737350 47 H 5.836282 9.794303 11.659107 3.490957 8.896539 48 H 4.854571 7.550493 9.738318 3.492779 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528626 0.000000 14 C 1.532123 3.910232 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845173 4.491898 17 C 3.563907 3.640744 1.394828 3.624658 4.910495 18 C 3.672389 4.405034 5.888326 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867462 5.831144 20 C 4.741687 4.800297 2.438388 4.687048 6.166243 21 C 4.828884 2.528658 3.455463 6.032669 5.411099 22 C 3.915542 4.546471 6.180024 4.770697 2.436423 23 C 5.074822 5.075015 2.792775 5.196206 6.528078 24 C 4.939854 5.514873 7.018396 5.351134 3.585406 25 C 5.612362 3.474526 4.081991 6.530927 6.171123 26 C 6.159709 6.694653 8.324100 6.587922 4.722651 27 C 5.222593 5.699502 7.004520 5.437882 4.124355 28 C 7.352881 7.806934 9.420981 7.672602 5.972202 29 C 6.583863 6.969001 8.272490 6.705575 5.509122 30 C 7.536222 7.927371 9.399585 7.724846 6.301897 31 C 8.916899 9.250568 10.701076 9.038756 7.719118 32 H 1.093512 2.822680 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622861 34 H 2.745297 1.089039 2.864448 4.224429 3.066528 35 H 2.166711 4.187894 3.544129 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726466 38 H 3.223912 2.423017 2.715573 3.777945 3.753989 39 H 3.749003 3.882319 2.129819 3.624621 4.935216 40 H 5.163148 5.067391 3.424257 5.650341 6.474469 41 H 5.621925 5.709014 3.422469 5.387528 7.021652 42 H 4.986079 2.864565 3.751046 6.271509 5.564685 43 H 4.950588 5.417267 7.179489 5.814162 3.496140 44 H 6.467931 4.457618 4.880124 7.254462 7.021475 45 H 6.339199 6.913902 8.605728 6.862313 4.846739 46 H 4.577653 5.051751 6.142392 4.721030 3.722654 47 H 8.289023 8.733332 10.412798 8.629363 6.866489 48 H 7.050420 7.368151 8.507809 7.059149 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794997 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505466 4.151549 6.832441 4.226517 4.784619 22 C 6.653270 7.278618 1.367481 8.008326 8.548313 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897803 7.767528 1.475717 9.251499 9.140423 25 C 4.677908 4.178471 7.308238 5.290150 4.840819 26 C 9.121711 9.132130 2.510230 10.487122 10.499422 27 C 8.069259 7.525564 2.483457 9.376078 8.903928 28 C 10.310129 10.120152 3.780601 11.668333 11.500415 29 C 9.387510 8.690670 3.763104 10.676173 10.057469 30 C 10.430791 9.924650 4.269821 11.755858 11.302148 31 C 11.778245 11.143852 5.705175 13.088334 12.510935 32 H 2.753043 3.846047 4.310334 3.981412 4.815992 33 H 4.137737 4.473028 3.612477 5.461308 5.725210 34 H 2.924303 4.162976 4.688554 4.204470 5.161135 35 H 4.570983 3.833109 4.107389 5.593204 4.990930 36 H 3.385762 3.000762 5.355824 4.171966 3.851596 37 H 4.564677 4.627189 4.322444 5.532263 5.581768 38 H 3.997828 2.877100 4.909817 5.046627 4.191058 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405919 4.636716 7.082435 4.054162 5.150440 43 H 7.570221 8.315715 2.212043 8.914951 9.572481 44 H 5.562480 4.717731 8.035617 6.057841 5.271270 45 H 9.260539 9.533792 2.740514 10.626428 10.873822 46 H 7.291205 6.553966 2.671806 8.555934 7.924042 47 H 11.250133 11.155544 4.655327 12.615960 12.533512 48 H 9.712335 8.761014 4.630357 10.947206 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881873 0.000000 23 C 4.794170 8.841905 0.000000 24 C 7.834495 2.538386 9.781427 0.000000 25 C 2.090524 7.713338 5.337665 8.010215 0.000000 26 C 8.959494 3.032858 11.088842 1.400356 9.212463 27 C 7.902148 3.763368 9.718285 1.400137 7.715918 28 C 9.988478 4.412960 12.186724 2.421563 10.029675 29 C 9.048561 4.946552 10.948253 2.421653 8.669366 30 C 10.029708 5.208997 12.124602 2.794299 9.784478 31 C 11.260929 6.620429 13.396128 4.229676 10.863977 32 H 4.832246 4.221901 4.843600 5.693701 5.970240 33 H 3.240219 3.838542 6.111541 4.607139 3.883934 34 H 2.645196 4.510079 5.149836 5.945708 4.135850 35 H 6.341670 4.878601 5.739974 4.914662 6.512264 36 H 6.020839 5.792183 4.341073 6.411271 6.495007 37 H 6.910532 4.658438 5.957324 5.393477 7.551778 38 H 3.706807 5.654399 5.090488 5.583103 3.187849 39 H 4.603507 7.258904 3.369686 7.386747 4.193932 40 H 4.714028 8.513579 2.161183 9.971232 6.017737 41 H 5.591650 9.418317 2.143918 9.810262 5.318388 42 H 1.080340 6.927787 4.875622 8.203923 3.149902 43 H 7.620442 1.079855 9.811896 2.943066 8.517486 44 H 3.134653 8.551721 5.900653 8.601806 1.080361 45 H 9.176140 2.746004 11.343088 2.161946 9.653889 46 H 7.212857 4.024198 8.803127 2.146125 6.907907 47 H 10.888754 5.076793 13.182737 3.404427 10.992109 48 H 9.315827 5.884824 11.089143 3.404744 8.698442 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146847 8.074011 7.525289 8.390100 33 H 5.748062 4.815014 6.820934 6.052646 6.952382 34 H 7.011998 6.349737 8.218284 7.659157 8.504225 35 H 6.209179 4.755844 7.159623 5.936222 7.043516 36 H 7.668922 6.417787 8.736827 7.656004 8.732629 37 H 6.493923 5.651920 7.607660 6.898562 7.785610 38 H 6.942351 5.169718 7.782329 6.244732 7.480570 39 H 8.779724 6.966948 9.660043 8.039442 9.332353 40 H 11.148910 10.203327 12.378835 11.530648 12.554982 41 H 11.191972 9.446561 12.120309 10.521568 11.816806 42 H 9.260673 8.437849 10.372085 9.642103 10.546199 43 H 2.930859 4.299475 4.259552 5.300439 5.284322 44 H 9.807609 8.157113 10.517451 8.991291 10.145414 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266280 3.314923 0.000000 34 H 9.868258 2.595275 1.778606 0.000000 35 H 8.292827 3.058508 4.276897 4.727828 0.000000 36 H 10.020033 2.493837 4.742106 4.532875 1.776047 37 H 9.104525 2.475472 4.896661 4.856704 1.774496 38 H 8.646919 4.034885 2.568283 3.478300 3.477090 39 H 10.482648 4.300049 4.508521 4.619381 3.513601 40 H 13.914138 4.513236 6.141341 4.679417 6.470449 41 H 12.962101 5.791031 6.572842 6.161510 5.545220 42 H 11.825806 4.755023 3.634092 2.541516 6.740125 43 H 6.624515 5.157612 4.669498 5.284446 5.936721 44 H 11.129570 6.907432 4.773923 5.187479 7.119735 45 H 4.583949 6.830185 6.005068 7.066059 6.642529 46 H 4.598456 5.585189 4.269235 5.814586 3.952171 47 H 2.675067 8.948876 7.736468 9.076916 8.160383 48 H 2.675715 8.056727 6.502803 8.162291 6.180767 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976543 4.813242 0.000000 39 H 3.139668 4.681533 2.399555 0.000000 40 H 4.982748 6.188886 6.023452 4.948185 0.000000 41 H 4.513160 6.280406 4.739072 2.495003 4.297511 42 H 6.247173 7.042447 4.523542 5.259598 4.309764 43 H 6.831118 5.625392 6.642802 8.316917 9.352775 44 H 7.182424 8.308151 3.712040 4.569617 6.816128 45 H 7.950379 6.657800 7.495627 9.291910 11.200516 46 H 5.623807 5.094782 4.210697 5.939499 9.435432 47 H 9.705767 8.494681 8.828914 10.721145 13.289274 48 H 7.925048 7.345178 6.299340 8.004448 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047924 0.000000 43 H 10.461522 7.598355 0.000000 44 H 5.549834 4.165655 9.358828 0.000000 45 H 11.635809 9.355267 2.296797 10.330669 0.000000 46 H 8.422875 7.817698 4.765060 7.319320 4.294304 47 H 13.173604 11.225822 4.717125 11.489969 2.455646 48 H 10.456954 10.003102 6.316388 8.897113 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194097766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772767997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2816 2624. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000409 -0.000003007 -0.000002002 2 9 0.000000287 -0.000001995 -0.000000403 3 9 -0.000000369 0.000001669 0.000000204 4 8 -0.000000250 0.000001471 0.000000441 5 7 0.000000012 -0.000000820 0.000002882 6 7 0.000000025 -0.000000272 -0.000001314 7 7 -0.000000041 0.000000574 0.000003589 8 7 0.000000227 -0.000000745 0.000004726 9 7 -0.000000320 0.000001720 -0.000000267 10 6 -0.000000049 0.000000201 0.000000183 11 6 0.000000071 -0.000000337 -0.000001520 12 6 0.000000263 -0.000001202 0.000001205 13 6 -0.000000147 0.000000502 0.000000177 14 6 -0.000000208 0.000001005 -0.000002659 15 6 0.000000115 -0.000001042 -0.000001621 16 6 0.000000257 -0.000000476 -0.000000163 17 6 -0.000000299 0.000002072 0.000000423 18 6 0.000000293 -0.000001319 -0.000001449 19 6 -0.000000126 -0.000000211 -0.000000180 20 6 -0.000000343 0.000002450 0.000000426 21 6 0.000000339 -0.000001590 0.000003578 22 6 0.000000390 -0.000002750 -0.000001850 23 6 -0.000000069 0.000001274 0.000000367 24 6 0.000000042 -0.000000673 -0.000001292 25 6 0.000000005 0.000000562 0.000004679 26 6 0.000000158 -0.000001435 -0.000001693 27 6 -0.000000138 0.000000766 -0.000000517 28 6 0.000000097 -0.000000853 -0.000001478 29 6 -0.000000177 0.000001432 -0.000000302 30 6 -0.000000105 0.000000565 -0.000000718 31 6 -0.000000139 0.000001272 -0.000000489 32 1 0.000000170 -0.000001222 -0.000001884 33 1 0.000000245 -0.000001283 0.000001399 34 1 0.000000331 -0.000002237 0.000000880 35 1 -0.000000327 0.000001879 -0.000002353 36 1 -0.000000274 0.000001494 -0.000002691 37 1 -0.000000136 0.000000587 -0.000003861 38 1 -0.000000166 0.000001542 0.000001654 39 1 -0.000000424 0.000002931 0.000000638 40 1 0.000000188 -0.000001080 -0.000000270 41 1 -0.000000557 0.000003612 0.000000694 42 1 0.000000377 -0.000002518 0.000003156 43 1 0.000000548 -0.000003766 -0.000001948 44 1 -0.000000157 0.000001395 0.000005629 45 1 0.000000385 -0.000002641 -0.000002117 46 1 -0.000000242 0.000001462 -0.000000335 47 1 0.000000214 -0.000001534 -0.000001686 48 1 -0.000000388 0.000002572 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001547 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 0.000000048 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= -7.73D-11 DEPred=-2.88D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00229 0.00297 0.00332 0.00481 0.00583 Eigenvalues --- 0.00787 0.00953 0.01189 0.01471 0.01496 Eigenvalues --- 0.01669 0.01820 0.01926 0.02079 0.02101 Eigenvalues --- 0.02150 0.02161 0.02165 0.02195 0.02199 Eigenvalues --- 0.02211 0.02212 0.02216 0.02243 0.02252 Eigenvalues --- 0.02261 0.02276 0.02287 0.02313 0.02475 Eigenvalues --- 0.02505 0.02532 0.02769 0.03227 0.03883 Eigenvalues --- 0.04918 0.05071 0.05301 0.05551 0.05618 Eigenvalues --- 0.05686 0.05931 0.06466 0.06502 0.06840 Eigenvalues --- 0.07617 0.08247 0.08276 0.09311 0.12412 Eigenvalues --- 0.14311 0.15086 0.15645 0.15950 0.15953 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16021 0.16067 0.16153 0.16300 0.17056 Eigenvalues --- 0.17485 0.19189 0.20156 0.21885 0.22057 Eigenvalues --- 0.22722 0.22821 0.23328 0.23928 0.23992 Eigenvalues --- 0.24110 0.24743 0.24809 0.24922 0.25032 Eigenvalues --- 0.25274 0.25554 0.25870 0.26478 0.27260 Eigenvalues --- 0.27997 0.28843 0.29491 0.30480 0.31644 Eigenvalues --- 0.32384 0.32750 0.32965 0.34507 0.34538 Eigenvalues --- 0.34560 0.34677 0.34765 0.34862 0.35049 Eigenvalues --- 0.35461 0.35485 0.35543 0.35567 0.35640 Eigenvalues --- 0.35687 0.35723 0.35994 0.36059 0.36204 Eigenvalues --- 0.36337 0.40105 0.41557 0.42003 0.42644 Eigenvalues --- 0.42938 0.43471 0.44183 0.45670 0.46211 Eigenvalues --- 0.46701 0.46873 0.47295 0.47731 0.47789 Eigenvalues --- 0.48092 0.48966 0.49724 0.49921 0.51907 Eigenvalues --- 0.52655 0.53685 0.54820 0.56285 0.60924 Eigenvalues --- 0.64933 0.65386 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.04032170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92254 0.07746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.912229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707110 2.595526 2 9 0 -3.549907 -0.986246 1.770202 3 9 0 -6.992727 -0.953920 -1.394690 4 8 0 -0.814901 0.232486 -1.269212 5 7 0 -2.113610 2.018085 0.699674 6 7 0 1.554233 -1.055079 0.250584 7 7 0 -1.845302 2.724894 -0.422792 8 7 0 -3.653266 3.571430 0.626060 9 7 0 8.627950 0.998998 -1.668095 10 6 0 -1.513030 -0.224054 -0.137163 11 6 0 -0.879501 -1.583701 0.285865 12 6 0 -1.361791 0.816094 1.000593 13 6 0 -2.998513 -0.432732 -0.467576 14 6 0 -0.817886 -2.562552 -0.891188 15 6 0 0.487908 -1.412388 0.896642 16 6 0 -3.943215 -0.798713 0.489563 17 6 0 -3.470731 -0.253385 -1.767726 18 6 0 2.656783 -0.986620 1.076201 19 6 0 -5.286717 -0.979871 0.211881 20 6 0 -4.810247 -0.424947 -2.099535 21 6 0 -3.197514 2.528919 1.301360 22 6 0 2.414573 -1.304184 2.384059 23 6 0 -5.696302 -0.785241 -1.097862 24 6 0 3.951400 -0.574437 0.500171 25 6 0 -2.795527 3.643939 -0.420682 26 6 0 5.149801 -0.724852 1.208838 27 6 0 3.986531 -0.017622 -0.784005 28 6 0 6.354435 -0.319867 0.656968 29 6 0 5.185957 0.388847 -1.347085 30 6 0 6.375613 0.240336 -0.625637 31 6 0 7.621257 0.659694 -1.202541 32 1 0 -1.532487 -2.000842 1.057469 33 1 0 -0.306864 1.078887 1.099847 34 1 0 -1.726901 0.428193 1.950453 35 1 0 -0.157116 -2.177655 -1.668620 36 1 0 -1.813184 -2.713647 -1.315786 37 1 0 -0.436473 -3.528701 -0.552614 38 1 0 -1.008379 1.180255 -1.368687 39 1 0 -2.756861 0.021752 -2.534258 40 1 0 -5.984099 -1.260593 0.990660 41 1 0 -5.164511 -0.283315 -3.113217 42 1 0 -3.605945 2.119111 2.213707 43 1 0 3.099180 -1.311039 3.219136 44 1 0 -2.864396 4.390470 -1.198582 45 1 0 5.151007 -1.172941 2.196268 46 1 0 3.059622 0.093983 -1.333895 47 1 0 7.278052 -0.441013 1.211301 48 1 0 5.205155 0.821709 -2.340807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072399 3.497854 6.084814 2.958297 0.000000 6 N 2.560201 5.325995 8.704464 3.095221 4.806151 7 N 5.961605 4.635457 6.401113 2.826703 1.353329 8 N 7.156752 4.700229 5.976138 4.774612 2.188342 9 N 9.349086 12.808719 15.744657 9.482304 11.046537 10 C 3.851482 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371219 2.391856 3.829769 12 C 3.662316 2.937445 6.370069 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126945 6.400771 2.820487 5.019161 15 C 1.745602 4.153150 7.837110 3.015600 4.309854 16 C 5.232678 1.352736 3.588039 3.734034 3.365406 17 C 6.249060 3.613901 3.610313 2.745546 3.617929 18 C 2.534771 6.245369 9.960895 4.363458 5.650369 19 C 6.540181 2.333433 2.343548 4.864215 4.392527 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939788 3.563758 5.813991 4.190261 1.340830 22 C 1.715963 6.004409 10.143911 5.112459 5.863367 23 C 7.495024 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619198 11.113435 5.147763 6.598888 25 C 7.097417 5.177613 6.301229 4.034959 2.088925 26 C 4.707195 8.721719 12.420621 6.529540 7.780751 27 C 4.968481 8.016240 11.036018 4.832362 6.599782 28 C 6.081089 9.988961 13.518804 7.444101 8.784966 29 C 6.286964 9.376763 12.252577 6.003400 7.754181 30 C 6.760402 10.283992 13.443593 7.219261 8.774038 31 C 8.191660 11.676525 14.704054 8.447231 10.011557 32 H 2.776256 2.367990 6.076460 3.303956 4.076456 33 H 3.337234 3.902753 7.419959 2.566503 2.075225 34 H 3.340740 2.314407 6.389769 3.352057 2.059551 35 H 4.386974 4.975539 6.949687 2.530017 5.200088 36 H 4.788839 3.939980 5.470881 3.111018 5.151856 37 H 3.828921 4.642524 7.093875 3.847499 5.928563 38 H 5.213366 4.583199 6.353566 0.972417 2.490304 39 H 6.455407 4.491476 4.493675 2.327222 3.854534 40 H 6.946831 2.570650 2.607926 5.835831 5.080855 41 H 8.349688 5.191226 2.597194 4.752422 5.398386 42 H 5.817872 3.137368 5.825319 4.845617 2.128278 43 H 2.453021 6.812874 11.102320 6.152053 6.678618 44 H 8.044397 6.180023 6.756041 4.636190 3.129739 45 H 4.441316 8.713340 12.665435 7.041081 8.074472 46 H 4.896155 7.381611 10.107003 3.877537 5.882168 47 H 6.782587 10.856075 14.515833 8.491315 9.721741 48 H 7.107834 9.839726 12.362699 6.143010 8.014995 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611704 10.687306 12.755737 0.000000 10 C 3.201414 2.981323 4.423666 10.328557 0.000000 11 C 2.490732 4.472020 5.863863 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341676 1.548958 13 C 4.650867 3.361920 4.202149 11.775642 1.536026 14 C 3.033656 5.406668 6.925832 10.124824 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508608 4.201124 4.381878 12.881050 2.574649 17 C 5.474171 3.649796 4.515832 12.163736 2.547977 18 C 1.379111 6.024208 7.797126 6.865033 4.409206 19 C 6.841472 5.096218 4.853252 14.179852 3.864428 20 C 6.813716 4.639382 4.973782 13.520315 3.842252 21 C 6.043862 2.199906 1.323092 12.288203 3.533510 22 C 2.313861 6.500648 7.980028 7.767281 4.790543 23 C 7.379795 5.254233 5.111408 14.446206 4.328699 24 C 2.457585 6.733439 8.662275 5.389545 5.512619 25 C 6.438306 1.321959 1.355227 11.791844 4.084918 26 C 3.735694 7.968339 9.812831 4.831762 6.815852 27 C 2.839501 6.454622 8.557808 4.833002 5.541317 28 C 4.873154 8.813180 10.737654 3.509159 7.908023 29 C 4.222191 7.466595 9.599688 3.510363 6.834910 30 C 5.068685 8.590553 10.641491 2.595248 7.917383 31 C 6.469992 9.720535 11.787148 1.159870 9.238574 32 H 3.327667 4.962016 5.977795 10.939023 2.141144 33 H 2.956136 2.719294 4.199482 9.354079 2.163952 34 H 3.981896 3.304716 3.917249 10.983745 2.197569 35 H 2.805750 5.332639 7.109191 9.341762 2.828501 36 H 4.067414 5.511460 6.830729 11.087161 2.770797 37 H 3.275186 6.411638 7.883457 10.193534 3.500324 38 H 3.766396 1.995261 4.085604 9.642684 1.934789 39 H 5.244086 3.549113 4.836462 11.459458 2.711753 40 H 7.577361 5.917060 5.377189 15.022874 4.726189 41 H 7.553297 5.225405 5.578989 13.927121 4.711021 42 H 6.368420 3.227688 2.152230 12.883759 3.923940 43 H 3.356289 7.348489 8.726859 7.732309 5.806786 44 H 7.160892 2.101082 2.149991 11.991520 4.924088 45 H 4.091010 8.426205 10.123726 5.633805 7.124232 46 H 2.469233 5.640042 7.810052 5.651285 4.737347 47 H 5.836280 9.794326 11.659156 3.490956 8.896548 48 H 4.854572 7.550485 9.738320 3.492779 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169234 3.087476 1.393743 3.845163 4.491899 17 C 3.563909 3.640742 1.394828 3.624659 4.910495 18 C 3.672389 4.405046 5.888328 4.292727 2.217553 19 C 4.449004 4.387779 2.448857 4.867451 5.831145 20 C 4.741689 4.800295 2.438388 4.687046 6.166244 21 C 4.828877 2.528658 3.455447 6.032658 5.411103 22 C 3.915542 4.546480 6.180028 4.770694 2.436423 23 C 5.074821 5.075015 2.792775 5.196199 6.528078 24 C 4.939853 5.514888 7.018397 5.351129 3.585405 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159707 6.694677 8.324104 6.587909 4.722650 27 C 5.222595 5.699510 7.004518 5.437884 4.124356 28 C 7.352879 7.806960 9.420985 7.672589 5.972201 29 C 6.583864 6.969013 8.272489 6.705575 5.509122 30 C 7.536221 7.927391 9.399587 7.724838 6.301896 31 C 8.916898 9.250589 10.701078 9.038747 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745297 1.089039 2.864446 4.224427 3.066535 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245991 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777948 3.753983 39 H 3.749008 3.882316 2.129819 3.624628 4.935216 40 H 5.163144 5.067392 3.424257 5.650328 6.474470 41 H 5.621928 5.709011 3.422468 5.387530 7.021653 42 H 4.986070 2.864565 3.751021 6.271492 5.564691 43 H 4.950588 5.417276 7.179493 5.814160 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021472 45 H 6.339195 6.913930 8.605733 6.862295 4.846737 46 H 4.577656 5.051749 6.142388 4.721042 3.722655 47 H 8.289020 8.733361 10.412804 8.629346 6.866487 48 H 7.050422 7.368158 8.507807 7.059153 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755880 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151523 6.832460 4.226504 4.784592 22 C 6.653276 7.278619 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767526 1.475717 9.251502 9.140420 25 C 4.677915 4.178464 7.308244 5.290159 4.840814 26 C 9.121719 9.132129 2.510230 10.487128 10.499421 27 C 8.069259 7.525559 2.483456 9.376078 8.903923 28 C 10.310136 10.120150 3.780601 11.668338 11.500412 29 C 9.387511 8.690665 3.763104 10.676173 10.057462 30 C 10.430796 9.924646 4.269821 11.755861 11.302143 31 C 11.778250 11.143848 5.705175 13.088336 12.510929 32 H 2.753042 3.846053 4.310334 3.981412 4.815998 33 H 4.137738 4.473027 3.612490 5.461309 5.725209 34 H 2.924302 4.162973 4.688571 4.204469 5.161131 35 H 4.570972 3.833103 4.107388 5.593190 4.990922 36 H 3.385748 3.000767 5.355822 4.171951 3.851597 37 H 4.564669 4.627193 4.322436 5.532255 5.581770 38 H 3.997833 2.877104 4.909811 5.046634 4.191063 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405895 4.636683 7.082461 4.054133 5.150401 43 H 7.570229 8.315717 2.212042 8.914960 9.572484 44 H 5.562491 4.717728 8.035618 6.057856 5.271271 45 H 9.260549 9.533792 2.740514 10.626436 10.873822 46 H 7.291202 6.553959 2.671806 8.555931 7.924035 47 H 11.250142 11.155543 4.655327 12.615967 12.533510 48 H 9.712334 8.761007 4.630356 10.947204 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881892 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834520 2.538386 9.781427 0.000000 25 C 2.090525 7.713342 5.337668 8.010224 0.000000 26 C 8.959534 3.032861 11.088844 1.400356 9.212486 27 C 7.902159 3.763366 9.718282 1.400137 7.715915 28 C 9.988521 4.412962 12.186725 2.421563 10.029701 29 C 9.048578 4.946551 10.948249 2.421653 8.669368 30 C 10.029740 5.208997 12.124600 2.794298 9.784494 31 C 11.260965 6.620429 13.396125 4.229676 10.863996 32 H 4.832238 4.221901 4.843604 5.693701 5.970239 33 H 3.240224 3.838548 6.111541 4.607158 3.883934 34 H 2.645198 4.510095 5.149834 5.945729 4.135851 35 H 6.341659 4.878600 5.739962 4.914658 6.512259 36 H 6.020824 5.792181 4.341065 6.411267 6.495006 37 H 6.910523 4.658432 5.957321 5.393466 7.551775 38 H 3.706799 5.654391 5.090495 5.583098 3.187844 39 H 4.603480 7.258903 3.369686 7.386743 4.193917 40 H 4.714020 8.513587 2.161183 9.971236 6.017750 41 H 5.591621 9.418318 2.143918 9.810258 5.318379 42 H 1.080340 6.927814 4.875586 8.203955 3.149902 43 H 7.620465 1.079855 9.811903 2.943065 8.517491 44 H 3.134654 8.551720 5.900663 8.601810 1.080361 45 H 9.176188 2.746008 11.343091 2.161946 9.653920 46 H 7.212852 4.024194 8.803121 2.146125 6.907888 47 H 10.888806 5.076796 13.182738 3.404427 10.992143 48 H 9.315835 5.884822 11.089137 3.404744 8.698435 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074008 7.525290 8.390099 33 H 5.748091 4.815026 6.820965 6.052663 6.952407 34 H 7.012028 6.349749 8.218314 7.659172 8.504250 35 H 6.209168 4.755848 7.159611 5.936223 7.043510 36 H 7.668910 6.417790 8.736815 7.656006 8.732623 37 H 6.493901 5.651919 7.607637 6.898558 7.785595 38 H 6.942352 5.169709 7.782331 6.244726 7.480569 39 H 8.779720 6.966941 9.660038 8.039434 9.332346 40 H 11.148917 10.203327 12.378843 11.530649 12.554987 41 H 11.191967 9.446554 12.120303 10.521559 11.816798 42 H 9.260722 8.437867 10.372137 9.642127 10.546240 43 H 2.930864 4.299471 4.259555 5.300437 5.284322 44 H 9.807627 8.157104 10.517471 8.991286 10.145424 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266307 3.314917 0.000000 34 H 9.868284 2.595270 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727828 0.000000 36 H 10.020026 2.493837 4.742109 4.532871 1.776047 37 H 9.104509 2.475474 4.896662 4.856703 1.774496 38 H 8.646919 4.034885 2.568279 3.478299 3.477091 39 H 10.482641 4.300056 4.508519 4.619377 3.513601 40 H 13.914142 4.513235 6.141342 4.679416 6.470434 41 H 12.962091 5.791038 6.572840 6.161506 5.545213 42 H 11.825850 4.755011 3.634100 2.541518 6.740110 43 H 6.624515 5.157612 4.669504 5.284462 5.936720 44 H 11.129583 6.907432 4.773921 5.187481 7.119731 45 H 4.583949 6.830181 6.005100 7.066093 6.642513 46 H 4.598456 5.585192 4.269235 5.814588 3.952186 47 H 2.675066 8.948873 7.736503 9.076952 8.160367 48 H 2.675715 8.056729 6.502814 8.162301 6.180774 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139683 4.681542 2.399557 0.000000 40 H 4.982730 6.188875 6.023458 4.948185 0.000000 41 H 4.513166 6.280410 4.739077 2.495002 4.297512 42 H 6.247148 7.042434 4.523533 5.259566 4.309740 43 H 6.831116 5.625386 6.642793 8.316916 9.352786 44 H 7.182428 8.308150 3.712037 4.569605 6.816146 45 H 7.950362 6.657770 7.495630 9.291908 11.200525 46 H 5.623820 5.094794 4.210680 5.939491 9.435429 47 H 9.705751 8.494652 8.828918 10.721140 13.289284 48 H 7.925054 7.345180 6.299331 8.004439 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461524 7.598389 0.000000 44 H 5.549831 4.165656 9.358829 0.000000 45 H 11.635806 9.355326 2.296807 10.330694 0.000000 46 H 8.422867 7.817698 4.765054 7.319296 4.294303 47 H 13.173598 11.225883 4.717131 11.489997 2.455647 48 H 10.456943 10.003116 6.316384 8.897099 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192624674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771294628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000002997 -0.000002099 2 9 0.000000288 -0.000001998 -0.000000379 3 9 -0.000000271 0.000001670 0.000000245 4 8 -0.000000197 0.000001408 0.000000466 5 7 0.000000004 -0.000000709 0.000002719 6 7 -0.000000073 -0.000000467 -0.000001223 7 7 0.000000153 0.000000459 0.000003026 8 7 0.000000322 -0.000000840 0.000004910 9 7 -0.000000326 0.000001773 -0.000000248 10 6 0.000000101 0.000000020 0.000000149 11 6 0.000000058 -0.000000251 -0.000001517 12 6 0.000000302 -0.000001274 0.000001189 13 6 -0.000000032 0.000000643 -0.000000021 14 6 -0.000000179 0.000000932 -0.000002747 15 6 0.000000336 -0.000001049 -0.000001593 16 6 0.000000043 -0.000000604 0.000000204 17 6 -0.000000446 0.000002075 0.000000263 18 6 -0.000000013 -0.000001174 -0.000001586 19 6 -0.000000120 -0.000000162 -0.000000203 20 6 -0.000000433 0.000002394 0.000000549 21 6 0.000000059 -0.000001127 0.000003617 22 6 0.000000509 -0.000002893 -0.000001701 23 6 -0.000000016 0.000001385 0.000000117 24 6 0.000000185 -0.000000708 -0.000001206 25 6 -0.000000080 0.000000310 0.000005183 26 6 0.000000336 -0.000001443 -0.000001631 27 6 -0.000000135 0.000000884 -0.000000823 28 6 -0.000000026 -0.000000869 -0.000001350 29 6 -0.000000124 0.000001354 -0.000000267 30 6 -0.000000051 0.000000670 -0.000000859 31 6 -0.000000243 0.000001176 -0.000000447 32 1 0.000000172 -0.000001238 -0.000001891 33 1 0.000000219 -0.000001241 0.000001403 34 1 0.000000285 -0.000002242 0.000000945 35 1 -0.000000325 0.000001885 -0.000002322 36 1 -0.000000290 0.000001503 -0.000002678 37 1 -0.000000156 0.000000628 -0.000003862 38 1 -0.000000232 0.000001657 0.000001637 39 1 -0.000000411 0.000002873 0.000000632 40 1 0.000000191 -0.000001064 -0.000000258 41 1 -0.000000532 0.000003597 0.000000730 42 1 0.000000411 -0.000002435 0.000003176 43 1 0.000000601 -0.000003736 -0.000001920 44 1 -0.000000129 0.000001330 0.000005631 45 1 0.000000350 -0.000002590 -0.000002099 46 1 -0.000000214 0.000001413 -0.000000328 47 1 0.000000211 -0.000001487 -0.000001648 48 1 -0.000000411 0.000002558 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000093 Search for a local minimum. Step number 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= 5.09D-11 DEPred=-9.91D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00306 0.00382 0.00448 0.00598 Eigenvalues --- 0.00782 0.00961 0.01165 0.01477 0.01519 Eigenvalues --- 0.01697 0.01842 0.01922 0.02091 0.02101 Eigenvalues --- 0.02151 0.02165 0.02179 0.02197 0.02201 Eigenvalues --- 0.02210 0.02215 0.02218 0.02244 0.02255 Eigenvalues --- 0.02260 0.02277 0.02287 0.02318 0.02469 Eigenvalues --- 0.02512 0.02580 0.02753 0.03195 0.03890 Eigenvalues --- 0.04930 0.05054 0.05302 0.05568 0.05618 Eigenvalues --- 0.05684 0.05855 0.06445 0.06492 0.06718 Eigenvalues --- 0.07672 0.08263 0.08355 0.09308 0.12369 Eigenvalues --- 0.14615 0.15123 0.15740 0.15881 0.15952 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16020 0.16070 0.16141 0.16325 0.17018 Eigenvalues --- 0.17744 0.19255 0.19477 0.21955 0.22124 Eigenvalues --- 0.22711 0.22950 0.23346 0.23885 0.23989 Eigenvalues --- 0.24223 0.24740 0.24816 0.24871 0.25025 Eigenvalues --- 0.25268 0.25605 0.25881 0.26545 0.27317 Eigenvalues --- 0.28066 0.28880 0.29483 0.30492 0.31723 Eigenvalues --- 0.32378 0.32601 0.33178 0.34509 0.34548 Eigenvalues --- 0.34584 0.34694 0.34785 0.34847 0.35076 Eigenvalues --- 0.35457 0.35487 0.35536 0.35578 0.35653 Eigenvalues --- 0.35707 0.35734 0.36000 0.36068 0.36252 Eigenvalues --- 0.36302 0.40074 0.41521 0.42007 0.42658 Eigenvalues --- 0.42951 0.43481 0.44499 0.45740 0.46290 Eigenvalues --- 0.46702 0.46826 0.47262 0.47714 0.47776 Eigenvalues --- 0.48103 0.49080 0.49732 0.49949 0.51905 Eigenvalues --- 0.52622 0.53730 0.54759 0.56292 0.60926 Eigenvalues --- 0.64968 0.65635 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.45718728D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17595363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 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0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.578678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707140 2.595506 2 9 0 -3.549901 -0.986230 1.770201 3 9 0 -6.992736 -0.953886 -1.394674 4 8 0 -0.814902 0.232481 -1.269227 5 7 0 -2.113594 2.018076 0.699682 6 7 0 1.554231 -1.055096 0.250571 7 7 0 -1.845312 2.724881 -0.422793 8 7 0 -3.653240 3.571432 0.626111 9 7 0 8.627945 0.999030 -1.668071 10 6 0 -1.513027 -0.224061 -0.137176 11 6 0 -0.879504 -1.583713 0.285843 12 6 0 -1.361773 0.816081 1.000584 13 6 0 -2.998513 -0.432728 -0.467581 14 6 0 -0.817891 -2.562556 -0.891217 15 6 0 0.487904 -1.412410 0.896623 16 6 0 -3.943214 -0.798698 0.489565 17 6 0 -3.470736 -0.253384 -1.767730 18 6 0 2.656778 -0.986634 1.076193 19 6 0 -5.286718 -0.979845 0.211889 20 6 0 -4.810255 -0.424936 -2.099532 21 6 0 -3.197476 2.528919 1.301400 22 6 0 2.414564 -1.304207 2.384048 23 6 0 -5.696308 -0.785217 -1.097854 24 6 0 3.951396 -0.574442 0.500169 25 6 0 -2.795532 3.643932 -0.420656 26 6 0 5.149785 -0.724774 1.208874 27 6 0 3.986539 -0.017701 -0.784038 28 6 0 6.354418 -0.319781 0.657011 29 6 0 5.185966 0.388775 -1.347113 30 6 0 6.375608 0.240348 -0.625627 31 6 0 7.621252 0.659716 -1.202524 32 1 0 -1.532493 -2.000856 1.057442 33 1 0 -0.306844 1.078871 1.099825 34 1 0 -1.726872 0.428177 1.950447 35 1 0 -0.157112 -2.177659 -1.668643 36 1 0 -1.813187 -2.713639 -1.315822 37 1 0 -0.436488 -3.528711 -0.552648 38 1 0 -1.008390 1.180248 -1.368704 39 1 0 -2.756867 0.021743 -2.534267 40 1 0 -5.984101 -1.260557 0.990672 41 1 0 -5.164522 -0.283307 -3.113213 42 1 0 -3.605883 2.119116 2.213760 43 1 0 3.099166 -1.311066 3.219129 44 1 0 -2.864418 4.390463 -1.198555 45 1 0 5.150982 -1.172800 2.196333 46 1 0 3.059640 0.093842 -1.333957 47 1 0 7.278026 -0.440861 1.211374 48 1 0 5.205173 0.821580 -2.340860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447067 0.000000 3 F 8.751824 4.676601 0.000000 4 O 4.602035 4.266567 6.291966 0.000000 5 N 5.072389 3.497834 6.084810 2.958301 0.000000 6 N 2.560201 5.325991 8.704466 3.095228 4.806144 7 N 5.961609 4.635428 6.401082 2.826703 1.353329 8 N 7.156735 4.700203 5.976145 4.774627 2.188342 9 N 9.349087 12.808705 15.744660 9.482302 11.046509 10 C 3.851480 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113090 6.371219 2.391857 3.829768 12 C 3.662308 2.937438 6.370070 2.406594 1.449333 13 C 5.013315 2.370245 4.133392 2.419359 2.855175 14 C 3.921586 4.126964 6.400782 2.820485 5.019163 15 C 1.745602 4.153148 7.837109 3.015606 4.309850 16 C 5.232669 1.352736 3.588039 3.734034 3.365394 17 C 6.249054 3.613902 3.610313 2.745546 3.617939 18 C 2.534771 6.245359 9.960892 4.363462 5.650353 19 C 6.540171 2.333433 2.343548 4.864214 4.392516 20 C 7.396999 4.108331 2.353686 4.133334 4.590849 21 C 5.939765 3.563741 5.814013 4.190275 1.340831 22 C 1.715963 6.004395 10.143903 5.112463 5.863349 23 C 7.495014 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619187 11.113435 5.147765 6.598867 25 C 7.097413 5.177579 6.301204 4.034968 2.088924 26 C 4.707194 8.721696 12.420619 6.529534 7.780692 27 C 4.968485 8.016241 11.036023 4.832374 6.599805 28 C 6.081088 9.988938 13.518803 7.444094 8.784908 29 C 6.286967 9.376762 12.252583 6.003409 7.754196 30 C 6.760403 10.283979 13.443596 7.219261 8.774013 31 C 8.191661 11.676510 14.704057 8.447229 10.011531 32 H 2.776257 2.368001 6.076453 3.303956 4.076455 33 H 3.337238 3.902751 7.419958 2.566497 2.075226 34 H 3.340717 2.314405 6.389778 3.352057 2.059550 35 H 4.386971 4.975557 6.949708 2.530020 5.200094 36 H 4.788842 3.940007 5.470894 3.111008 5.151857 37 H 3.828925 4.642540 7.093879 3.847500 5.928563 38 H 5.213377 4.583190 6.353550 0.972417 2.490311 39 H 6.455402 4.491476 4.493675 2.327222 3.854552 40 H 6.946821 2.570651 2.607925 5.835831 5.080840 41 H 8.349681 5.191227 2.597195 4.752422 5.398397 42 H 5.817836 3.137364 5.825368 4.845633 2.128278 43 H 2.453020 6.812856 11.102309 6.152057 6.678597 44 H 8.044397 6.179986 6.756000 4.636196 3.129738 45 H 4.441313 8.713310 12.665432 7.041072 8.074387 46 H 4.896161 7.381625 10.107012 3.877562 5.882236 47 H 6.782585 10.856045 14.515830 8.491305 9.721662 48 H 7.107838 9.839732 12.362707 6.143024 8.015038 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975926 2.255095 0.000000 9 N 7.611705 10.687301 12.755706 0.000000 10 C 3.201412 2.981317 4.423673 10.328549 0.000000 11 C 2.490732 4.472017 5.863866 10.043900 1.558510 12 C 3.544983 2.429677 3.603195 10.341646 1.548958 13 C 4.650867 3.361901 4.202158 11.775638 1.536027 14 C 3.033658 5.406664 6.925844 10.124832 2.553498 15 C 1.296962 4.929700 6.485441 8.868650 2.546496 16 C 5.508608 4.201095 4.381868 12.881043 2.574649 17 C 5.474173 3.649783 4.515861 12.163739 2.547977 18 C 1.379111 6.024212 7.797107 6.865034 4.409201 19 C 6.841473 5.096184 4.853242 14.179847 3.864427 20 C 6.813720 4.639363 4.973809 13.520320 3.842253 21 C 6.043850 2.199907 1.323091 12.288161 3.533520 22 C 2.313861 6.500650 7.980003 7.767283 4.790538 23 C 7.379797 5.254204 5.111416 14.446208 4.328699 24 C 2.457585 6.733440 8.662253 5.389545 5.512612 25 C 6.438311 1.321959 1.355227 11.791835 4.084917 26 C 3.735701 7.968303 9.812760 4.831761 6.815837 27 C 2.839494 6.454669 8.557840 4.833001 5.541322 28 C 4.873159 8.813145 10.737584 3.509159 7.908008 29 C 4.222186 7.466635 9.599713 3.510363 6.834912 30 C 5.068686 8.590552 10.641465 2.595247 7.917375 31 C 6.469993 9.720531 11.787119 1.159870 9.238565 32 H 3.327667 4.962011 5.977794 10.939024 2.141143 33 H 2.956121 2.719301 4.199480 9.354041 2.163950 34 H 3.981873 3.304716 3.917246 10.983705 2.197570 35 H 2.805749 5.332641 7.109210 9.341766 2.828506 36 H 4.067414 5.511446 6.830741 11.087165 2.770795 37 H 3.275195 6.411635 7.883464 10.193555 3.500324 38 H 3.766410 1.995264 4.085619 9.642687 1.934788 39 H 5.244089 3.549114 4.836504 11.459464 2.711752 40 H 7.577362 5.917024 5.377168 15.022867 4.726189 41 H 7.553300 5.225390 5.579026 13.927131 4.711021 42 H 6.368399 3.227688 2.152230 12.883701 3.923955 43 H 3.356289 7.348492 8.726828 7.732313 5.806780 44 H 7.160903 2.101081 2.149991 11.991524 4.924084 45 H 4.091022 8.426143 10.123620 5.633803 7.124212 46 H 2.469219 5.640137 7.810138 5.651285 4.737366 47 H 5.836287 9.794270 11.659057 3.490956 8.896528 48 H 4.854565 7.550555 9.738382 3.492779 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528627 0.000000 14 C 1.532123 3.910232 3.077458 0.000000 15 C 1.507383 2.897980 3.869876 2.494857 0.000000 16 C 3.169238 3.087473 1.393743 3.845179 4.491898 17 C 3.563905 3.640747 1.394828 3.624657 4.910494 18 C 3.672389 4.405025 5.888324 4.292733 2.217553 19 C 4.449007 4.387777 2.448857 4.867467 5.831144 20 C 4.741686 4.800300 2.438388 4.687048 6.166243 21 C 4.828881 2.528658 3.455464 6.032671 5.411095 22 C 3.915542 4.546461 6.180021 4.770699 2.436423 23 C 5.074822 5.075017 2.792775 5.196209 6.528077 24 C 4.939854 5.514864 7.018394 5.351135 3.585406 25 C 5.612360 3.474526 4.081981 6.530926 6.171124 26 C 6.159715 6.694625 8.324094 6.587942 4.722655 27 C 5.222587 5.699518 7.004524 5.437860 4.124352 28 C 7.352885 7.806909 9.420976 7.672618 5.972205 29 C 6.583858 6.969014 8.272493 6.705557 5.509120 30 C 7.536221 7.927364 9.399583 7.724845 6.301897 31 C 8.916898 9.250560 10.701074 9.038754 7.719117 32 H 1.093512 2.822679 2.633237 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181556 2.622861 34 H 2.745294 1.089040 2.864452 4.224427 3.066519 35 H 2.166711 4.187895 3.544135 1.090488 2.753587 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163873 4.705943 4.019492 1.092498 2.726467 38 H 3.223914 2.423019 2.715567 3.777945 3.753995 39 H 3.749000 3.882323 2.129819 3.624616 4.935215 40 H 5.163151 5.067390 3.424257 5.650348 6.474470 41 H 5.621923 5.709018 3.422469 5.387527 7.021651 42 H 4.986076 2.864564 3.751052 6.271510 5.564676 43 H 4.950588 5.417257 7.179485 5.814164 3.496139 44 H 6.467928 4.457618 4.880110 7.254461 7.021479 45 H 6.339210 6.913859 8.605720 6.862349 4.846747 46 H 4.577641 5.051792 6.142402 4.720987 3.722648 47 H 8.289029 8.733296 10.412791 8.629388 6.866493 48 H 7.050411 7.368178 8.507815 7.059117 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.794996 0.000000 19 C 1.383807 2.782881 7.990381 0.000000 20 C 2.755881 1.390624 8.133715 2.424379 0.000000 21 C 3.505458 4.151558 6.832431 4.226511 4.784627 22 C 6.653266 7.278615 1.367481 8.008322 8.548311 23 C 2.365041 2.384272 8.633718 1.386027 1.385010 24 C 7.897801 7.767527 1.475717 9.251498 9.140423 25 C 4.677888 4.178466 7.308241 5.290127 4.840809 26 C 9.121705 9.132127 2.510231 10.487117 10.499421 27 C 8.069263 7.525566 2.483457 9.376081 8.903929 28 C 10.310123 10.120149 3.780602 11.668328 11.500414 29 C 9.387513 8.690671 3.763105 10.676176 10.057470 30 C 10.430789 9.924649 4.269822 11.755857 11.302148 31 C 11.778243 11.143850 5.705176 13.088332 12.510934 32 H 2.753044 3.846043 4.310334 3.981411 4.815988 33 H 4.137737 4.473028 3.612469 5.461308 5.725210 34 H 2.924307 4.162983 4.688538 4.204476 5.161142 35 H 4.570992 3.833113 4.107388 5.593212 4.990936 36 H 3.385770 3.000758 5.355825 4.171974 3.851595 37 H 4.564680 4.627186 4.322450 5.532266 5.581766 38 H 3.997822 2.877094 4.909822 5.046620 4.191051 39 H 3.350239 1.082998 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838910 2.163361 8.900479 3.399471 1.083103 42 H 3.405918 4.636731 7.082419 4.054165 5.150457 43 H 7.570216 8.315712 2.212044 8.914946 9.572478 44 H 5.562458 4.717721 8.035624 6.057813 5.271253 45 H 9.260530 9.533789 2.740516 10.626422 10.873822 46 H 7.291215 6.553971 2.671807 8.555942 7.924045 47 H 11.250123 11.155540 4.655328 12.615953 12.533511 48 H 9.712342 8.761017 4.630357 10.947211 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881858 0.000000 23 C 4.794171 8.841902 0.000000 24 C 7.834487 2.538387 9.781426 0.000000 25 C 2.090524 7.713335 5.337646 8.010220 0.000000 26 C 8.959455 3.032855 11.088840 1.400356 9.212438 27 C 7.902177 3.763373 9.718287 1.400137 7.715963 28 C 9.988444 4.412959 12.186722 2.421563 10.029654 29 C 9.048587 4.946557 10.948254 2.421653 8.669410 30 C 10.029703 5.208999 12.124601 2.794299 9.784488 31 C 11.260925 6.620430 13.396126 4.229676 10.863989 32 H 4.832241 4.221902 4.843598 5.693702 5.970233 33 H 3.240219 3.838535 6.111541 4.607129 3.883937 34 H 2.645195 4.510061 5.149843 5.945694 4.135849 35 H 6.341675 4.878600 5.739982 4.914660 6.512270 36 H 6.020841 5.792185 4.341078 6.411272 6.495001 37 H 6.910530 4.658444 5.957325 5.393483 7.551776 38 H 3.706813 5.654403 5.090480 5.583108 3.187854 39 H 4.603521 7.258902 3.369686 7.386747 4.193936 40 H 4.714017 8.513575 2.161183 9.971231 6.017710 41 H 5.591662 9.418315 2.143918 9.810262 5.318382 42 H 1.080340 6.927764 4.875634 8.203908 3.149901 43 H 7.620425 1.079855 9.811892 2.943068 8.517482 44 H 3.134653 8.551722 5.900627 8.601817 1.080361 45 H 9.176077 2.745996 11.343086 2.161946 9.653840 46 H 7.212919 4.024205 8.803131 2.146125 6.907988 47 H 10.888702 5.076790 13.182733 3.404427 10.992071 48 H 9.315877 5.884830 11.089145 3.404744 8.698513 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435377 32 H 6.804715 6.146842 8.074015 7.525285 8.390100 33 H 5.748028 4.815034 6.820904 6.052661 6.952373 34 H 7.011963 6.349747 8.218252 7.659163 8.504212 35 H 6.209197 4.755817 7.159637 5.936198 7.043513 36 H 7.668940 6.417765 8.736841 7.655984 8.732627 37 H 6.493956 5.651895 7.607688 6.898541 7.785615 38 H 6.942344 5.169742 7.782323 6.244753 7.480575 39 H 8.779723 6.966949 9.660041 8.039442 9.332352 40 H 11.148905 10.203330 12.378830 11.530652 12.554981 41 H 11.191973 9.446561 12.120309 10.521568 11.816806 42 H 9.260627 8.437870 10.372043 9.642121 10.546187 43 H 2.930853 4.299485 4.259549 5.300449 5.284326 44 H 9.807589 8.157165 10.517436 8.991343 10.145432 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266270 3.314926 0.000000 34 H 9.868245 2.595273 1.778606 0.000000 35 H 8.292823 3.058508 4.276895 4.727826 0.000000 36 H 10.020030 2.493839 4.742105 4.532877 1.776047 37 H 9.104529 2.475471 4.896661 4.856700 1.774497 38 H 8.646924 4.034885 2.568283 3.478303 3.477094 39 H 10.482647 4.300044 4.508520 4.619387 3.513602 40 H 13.914136 4.513238 6.141342 4.679422 6.470458 41 H 12.962100 5.791026 6.572842 6.161518 5.545224 42 H 11.825794 4.755017 3.634090 2.541514 6.740130 43 H 6.624519 5.157612 4.669492 5.284426 5.936720 44 H 11.129589 6.907424 4.773926 5.187479 7.119741 45 H 4.583948 6.830196 6.005017 7.066008 6.642563 46 H 4.598456 5.585180 4.269285 5.814618 3.952116 47 H 2.675067 8.948883 7.736426 9.076873 8.160407 48 H 2.675714 8.056720 6.502834 8.162311 6.180729 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976538 4.813244 0.000000 39 H 3.139659 4.681527 2.399550 0.000000 40 H 4.982759 6.188890 6.023444 4.948185 0.000000 41 H 4.513156 6.280402 4.739065 2.495003 4.297511 42 H 6.247178 7.042445 4.523548 5.259616 4.309763 43 H 6.831120 5.625398 6.642806 8.316914 9.352770 44 H 7.182416 8.308150 3.712043 4.569617 6.816096 45 H 7.950413 6.657855 7.495612 9.291910 11.200509 46 H 5.623764 5.094728 4.210743 5.939502 9.435441 47 H 9.705791 8.494723 8.828900 10.721142 13.289267 48 H 7.925014 7.345140 6.299372 8.004450 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047944 0.000000 43 H 10.461519 7.598329 0.000000 44 H 5.549821 4.165655 9.358830 0.000000 45 H 11.635811 9.355197 2.296775 10.330624 0.000000 46 H 8.422875 7.817750 4.765073 7.319408 4.294304 47 H 13.173605 11.225762 4.717118 11.489935 2.455645 48 H 10.456953 10.003142 6.316400 8.897194 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627754 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198947209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777617240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2245 2121. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000400 -0.000002959 -0.000001975 2 9 0.000000258 -0.000002014 -0.000000325 3 9 -0.000000557 0.000001656 0.000000134 4 8 -0.000000290 0.000001398 0.000000481 5 7 -0.000000202 -0.000000749 0.000003014 6 7 -0.000000129 -0.000000259 -0.000001236 7 7 -0.000000306 0.000000453 0.000003802 8 7 0.000000301 -0.000000657 0.000004675 9 7 -0.000000509 0.000001657 -0.000000207 10 6 -0.000000084 0.000000201 0.000000272 11 6 0.000000159 -0.000000432 -0.000001582 12 6 0.000000312 -0.000001148 0.000001116 13 6 -0.000000232 0.000000416 0.000000289 14 6 -0.000000267 0.000001131 -0.000002576 15 6 0.000000149 -0.000000962 -0.000001724 16 6 0.000000521 -0.000000376 -0.000000384 17 6 -0.000000265 0.000002106 0.000000452 18 6 0.000000463 -0.000001307 -0.000001370 19 6 -0.000000417 -0.000000215 -0.000000381 20 6 -0.000000313 0.000002448 0.000000385 21 6 0.000000635 -0.000001906 0.000003510 22 6 0.000000358 -0.000002754 -0.000001896 23 6 0.000000190 0.000001238 0.000000686 24 6 0.000000053 -0.000000712 -0.000001330 25 6 0.000000133 0.000000753 0.000004437 26 6 0.000000076 -0.000001379 -0.000001757 27 6 -0.000000163 0.000000702 -0.000000390 28 6 0.000000039 -0.000000867 -0.000001558 29 6 -0.000000217 0.000001450 -0.000000298 30 6 -0.000000216 0.000000495 -0.000000590 31 6 0.000000299 0.000001420 -0.000000662 32 1 0.000000193 -0.000001285 -0.000001872 33 1 0.000000251 -0.000001254 0.000001434 34 1 0.000000314 -0.000002219 0.000000839 35 1 -0.000000336 0.000001863 -0.000002366 36 1 -0.000000293 0.000001486 -0.000002711 37 1 -0.000000107 0.000000569 -0.000003899 38 1 -0.000000090 0.000001560 0.000001665 39 1 -0.000000460 0.000002909 0.000000634 40 1 0.000000242 -0.000001075 -0.000000244 41 1 -0.000000557 0.000003609 0.000000696 42 1 0.000000330 -0.000002520 0.000003159 43 1 0.000000545 -0.000003778 -0.000001968 44 1 -0.000000209 0.000001461 0.000005621 45 1 0.000000405 -0.000002690 -0.000002104 46 1 -0.000000263 0.000001497 -0.000000349 47 1 0.000000238 -0.000001559 -0.000001681 48 1 -0.000000382 0.000002602 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000103 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= 8.19D-12 DEPred=-4.58D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00224 0.00309 0.00341 0.00447 0.00580 Eigenvalues --- 0.00780 0.00967 0.01170 0.01483 0.01520 Eigenvalues --- 0.01681 0.01829 0.01928 0.02093 0.02102 Eigenvalues --- 0.02150 0.02165 0.02180 0.02196 0.02200 Eigenvalues --- 0.02211 0.02213 0.02217 0.02248 0.02254 Eigenvalues --- 0.02260 0.02276 0.02287 0.02316 0.02469 Eigenvalues --- 0.02513 0.02599 0.02774 0.03284 0.03885 Eigenvalues --- 0.04920 0.05050 0.05304 0.05581 0.05618 Eigenvalues --- 0.05687 0.05904 0.06464 0.06497 0.06748 Eigenvalues --- 0.07652 0.08240 0.08278 0.09315 0.12372 Eigenvalues --- 0.14531 0.14979 0.15664 0.15945 0.15955 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16020 0.16074 0.16144 0.16315 0.17060 Eigenvalues --- 0.17625 0.19248 0.19782 0.21940 0.22223 Eigenvalues --- 0.22723 0.23019 0.23354 0.23945 0.23997 Eigenvalues --- 0.24235 0.24763 0.24807 0.24949 0.25050 Eigenvalues --- 0.25273 0.25672 0.25907 0.26536 0.27420 Eigenvalues --- 0.28028 0.28996 0.29513 0.30398 0.31765 Eigenvalues --- 0.32399 0.32818 0.33501 0.34501 0.34529 Eigenvalues --- 0.34556 0.34675 0.34707 0.34862 0.35080 Eigenvalues --- 0.35460 0.35487 0.35537 0.35584 0.35650 Eigenvalues --- 0.35704 0.35729 0.35994 0.36059 0.36269 Eigenvalues --- 0.36372 0.40237 0.41466 0.42017 0.42647 Eigenvalues --- 0.42912 0.43487 0.44383 0.45742 0.46387 Eigenvalues --- 0.46754 0.46843 0.47340 0.47747 0.47809 Eigenvalues --- 0.48092 0.49147 0.49730 0.50101 0.51895 Eigenvalues --- 0.52611 0.53729 0.54844 0.56294 0.61007 Eigenvalues --- 0.65000 0.65509 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.44367640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55886 0.44114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.861720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707130 2.595514 2 9 0 -3.549904 -0.986241 1.770202 3 9 0 -6.992735 -0.953900 -1.394678 4 8 0 -0.814903 0.232479 -1.269222 5 7 0 -2.113600 2.018079 0.699673 6 7 0 1.554231 -1.055088 0.250577 7 7 0 -1.845305 2.724883 -0.422799 8 7 0 -3.653241 3.571440 0.626085 9 7 0 8.627945 0.999025 -1.668079 10 6 0 -1.513030 -0.224061 -0.137171 11 6 0 -0.879503 -1.583710 0.285853 12 6 0 -1.361782 0.816085 1.000586 13 6 0 -2.998514 -0.432733 -0.467578 14 6 0 -0.817890 -2.562557 -0.891204 15 6 0 0.487906 -1.412402 0.896631 16 6 0 -3.943215 -0.798708 0.489565 17 6 0 -3.470736 -0.253386 -1.767727 18 6 0 2.656780 -0.986629 1.076197 19 6 0 -5.286719 -0.979859 0.211888 20 6 0 -4.810254 -0.424942 -2.099532 21 6 0 -3.197487 2.528925 1.301379 22 6 0 2.414568 -1.304200 2.384053 23 6 0 -5.696307 -0.785228 -1.097854 24 6 0 3.951397 -0.574440 0.500170 25 6 0 -2.795521 3.643938 -0.420672 26 6 0 5.149792 -0.724812 1.208857 27 6 0 3.986534 -0.017660 -0.784021 28 6 0 6.354425 -0.319821 0.656991 29 6 0 5.185960 0.388815 -1.347097 30 6 0 6.375609 0.240346 -0.625630 31 6 0 7.621253 0.659713 -1.202529 32 1 0 -1.532490 -2.000853 1.057455 33 1 0 -0.306855 1.078876 1.099835 34 1 0 -1.726889 0.428184 1.950447 35 1 0 -0.157116 -2.177659 -1.668633 36 1 0 -1.813187 -2.713646 -1.315804 37 1 0 -0.436481 -3.528709 -0.552633 38 1 0 -1.008383 1.180247 -1.368697 39 1 0 -2.756867 0.021746 -2.534263 40 1 0 -5.984100 -1.260575 0.990670 41 1 0 -5.164521 -0.283310 -3.113212 42 1 0 -3.605906 2.119124 2.213735 43 1 0 3.099173 -1.311058 3.219131 44 1 0 -2.864396 4.390469 -1.198572 45 1 0 5.150994 -1.172870 2.196301 46 1 0 3.059630 0.093913 -1.333926 47 1 0 7.278037 -0.440933 1.211340 48 1 0 5.205162 0.821649 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072397 3.497848 6.084811 2.958298 0.000000 6 N 2.560201 5.325992 8.704466 3.095225 4.806145 7 N 5.961609 4.635446 6.401096 2.826701 1.353329 8 N 7.156746 4.700228 5.976154 4.774622 2.188342 9 N 9.349087 12.808710 15.744660 9.482303 11.046516 10 C 3.851482 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371221 2.391856 3.829769 12 C 3.662314 2.937442 6.370068 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126954 6.400780 2.820484 5.019162 15 C 1.745602 4.153148 7.837111 3.015603 4.309852 16 C 5.232673 1.352736 3.588040 3.734034 3.365401 17 C 6.249057 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245363 9.960895 4.363461 5.650360 19 C 6.540176 2.333433 2.343548 4.864214 4.392522 20 C 7.397003 4.108330 2.353686 4.133334 4.590843 21 C 5.939779 3.563760 5.814009 4.190270 1.340830 22 C 1.715963 6.004401 10.143907 5.112463 5.863359 23 C 7.495019 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619191 11.113436 5.147765 6.598875 25 C 7.097417 5.177604 6.301223 4.034965 2.088925 26 C 4.707195 8.721706 12.420621 6.529538 7.780719 27 C 4.968483 8.016240 11.036023 4.832369 6.599789 28 C 6.081088 9.988948 13.518805 7.444098 8.784933 29 C 6.286966 9.376761 12.252582 6.003405 7.754183 30 C 6.760403 10.283984 13.443596 7.219262 8.774021 31 C 8.191661 11.676516 14.704057 8.447231 10.011538 32 H 2.776255 2.367996 6.076458 3.303956 4.076458 33 H 3.337237 3.902751 7.419957 2.566502 2.075226 34 H 3.340733 2.314405 6.389769 3.352057 2.059550 35 H 4.386973 4.975548 6.949700 2.530016 5.200089 36 H 4.788840 3.939994 5.470891 3.111012 5.151856 37 H 3.828923 4.642533 7.093881 3.847498 5.928563 38 H 5.213372 4.583196 6.353560 0.972417 2.490306 39 H 6.455406 4.491477 4.493675 2.327221 3.854540 40 H 6.946825 2.570650 2.607926 5.835831 5.080848 41 H 8.349686 5.191227 2.597194 4.752422 5.398389 42 H 5.817858 3.137380 5.825352 4.845628 2.128279 43 H 2.453021 6.812864 11.102315 6.152057 6.678610 44 H 8.044399 6.180012 6.756028 4.636194 3.129739 45 H 4.441314 8.713323 12.665434 7.041078 8.074427 46 H 4.896158 7.381617 10.107010 3.877550 5.882198 47 H 6.782586 10.856058 14.515833 8.491311 9.721697 48 H 7.107836 9.839728 12.362705 6.143017 8.015010 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611705 10.687295 12.755706 0.000000 10 C 3.201413 2.981319 4.423674 10.328552 0.000000 11 C 2.490732 4.472018 5.863869 10.043901 1.558509 12 C 3.544988 2.429677 3.603195 10.341658 1.548958 13 C 4.650867 3.361910 4.202163 11.775640 1.536027 14 C 3.033658 5.406664 6.925843 10.124831 2.553497 15 C 1.296961 4.929695 6.485443 8.868650 2.546496 16 C 5.508608 4.201110 4.381885 12.881046 2.574649 17 C 5.474173 3.649787 4.515854 12.163739 2.547977 18 C 1.379111 6.024208 7.797112 6.865034 4.409204 19 C 6.841473 5.096201 4.853260 14.179849 3.864428 20 C 6.813719 4.639370 4.973805 13.520319 3.842252 21 C 6.043854 2.199907 1.323091 12.288170 3.533519 22 C 2.313861 6.500650 7.980014 7.767282 4.790542 23 C 7.379797 5.254217 5.111424 14.446208 4.328699 24 C 2.457585 6.733436 8.662257 5.389545 5.512615 25 C 6.438305 1.321959 1.355227 11.791826 4.084920 26 C 3.735698 7.968317 9.812787 4.831762 6.815844 27 C 2.839498 6.454640 8.557815 4.833002 5.541319 28 C 4.873156 8.813157 10.737609 3.509159 7.908015 29 C 4.222189 7.466608 9.599689 3.510362 6.834911 30 C 5.068686 8.590547 10.641466 2.595248 7.917379 31 C 6.469993 9.720526 11.787120 1.159870 9.238569 32 H 3.327667 4.962015 5.977802 10.939023 2.141144 33 H 2.956126 2.719299 4.199478 9.354056 2.163951 34 H 3.981885 3.304716 3.917247 10.983723 2.197569 35 H 2.805752 5.332636 7.109203 9.341767 2.828502 36 H 4.067416 5.511451 6.830743 11.087166 2.770795 37 H 3.275192 6.411635 7.883467 10.193548 3.500324 38 H 3.766400 1.995260 4.085613 9.642681 1.934789 39 H 5.244089 3.549109 4.836488 11.459463 2.711752 40 H 7.577361 5.917043 5.377192 15.022869 4.726189 41 H 7.553301 5.225394 5.579015 13.927129 4.711021 42 H 6.368409 3.227688 2.152230 12.883719 3.923953 43 H 3.356289 7.348493 8.726842 7.732311 5.806784 44 H 7.160894 2.101082 2.149990 11.991507 4.924089 45 H 4.091016 8.426172 10.123666 5.633804 7.124222 46 H 2.469226 5.640084 7.810088 5.651285 4.737356 47 H 5.836284 9.794293 11.659095 3.490957 8.896537 48 H 4.854569 7.550512 9.738339 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845172 4.491899 17 C 3.563908 3.640743 1.394828 3.624660 4.910496 18 C 3.672389 4.405035 5.888327 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867461 5.831145 20 C 4.741689 4.800295 2.438388 4.687049 6.166244 21 C 4.828884 2.528658 3.455463 6.032669 5.411100 22 C 3.915542 4.546472 6.180025 4.770697 2.436423 23 C 5.074823 5.075014 2.792774 5.196206 6.528079 24 C 4.939854 5.514875 7.018396 5.351133 3.585406 25 C 5.612363 3.474526 4.081992 6.530927 6.171122 26 C 6.159711 6.694650 8.324099 6.587927 4.722652 27 C 5.222591 5.699512 7.004521 5.437874 4.124354 28 C 7.352882 7.806932 9.420981 7.672605 5.972203 29 C 6.583861 6.969010 8.272492 6.705569 5.509121 30 C 7.536222 7.927375 9.399585 7.724845 6.301897 31 C 8.916898 9.250572 10.701077 9.038754 7.719118 32 H 1.093512 2.822679 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089040 2.864447 4.224428 3.066529 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726466 38 H 3.223912 2.423016 2.715574 3.777946 3.753988 39 H 3.749005 3.882317 2.129819 3.624623 4.935216 40 H 5.163148 5.067390 3.424257 5.650340 6.474469 41 H 5.621927 5.709012 3.422468 5.387531 7.021653 42 H 4.986079 2.864565 3.751045 6.271508 5.564686 43 H 4.950588 5.417269 7.179489 5.814162 3.496140 44 H 6.467932 4.457618 4.880125 7.254463 7.021475 45 H 6.339203 6.913894 8.605727 6.862324 4.846742 46 H 4.577649 5.051768 6.142396 4.721016 3.722652 47 H 8.289025 8.733326 10.412797 8.629369 6.866490 48 H 7.050417 7.368165 8.507812 7.059138 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505466 4.151546 6.832443 4.226517 4.784615 22 C 6.653270 7.278618 1.367481 8.008327 8.548314 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251500 9.140423 25 C 4.677909 4.178469 7.308239 5.290151 4.840817 26 C 9.121711 9.132130 2.510230 10.487123 10.499422 27 C 8.069261 7.525565 2.483457 9.376080 8.903928 28 C 10.310129 10.120151 3.780602 11.668333 11.500415 29 C 9.387512 8.690670 3.763105 10.676175 10.057468 30 C 10.430792 9.924650 4.269822 11.755859 11.302147 31 C 11.778246 11.143851 5.705176 13.088334 12.510934 32 H 2.753044 3.846049 4.310334 3.981413 4.815994 33 H 4.137737 4.473028 3.612478 5.461308 5.725209 34 H 2.924302 4.162974 4.688556 4.204469 5.161133 35 H 4.570982 3.833109 4.107390 5.593202 4.990931 36 H 3.385760 3.000764 5.355825 4.171964 3.851598 37 H 4.564676 4.627191 4.322444 5.532263 5.581770 38 H 3.997829 2.877101 4.909815 5.046629 4.191059 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405918 4.636713 7.082438 4.054160 5.150436 43 H 7.570222 8.315716 2.212043 8.914953 9.572482 44 H 5.562482 4.717729 8.035617 6.057843 5.271268 45 H 9.260539 9.533792 2.740515 10.626429 10.873823 46 H 7.291209 6.553967 2.671807 8.555937 7.924042 47 H 11.250132 11.155543 4.655327 12.615960 12.533512 48 H 9.712338 8.761014 4.630357 10.947208 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881874 0.000000 23 C 4.794167 8.841906 0.000000 24 C 7.834498 2.538387 9.781427 0.000000 25 C 2.090525 7.713338 5.337664 8.010216 0.000000 26 C 8.959488 3.032858 11.088843 1.400356 9.212455 27 C 7.902162 3.763370 9.718285 1.400137 7.715931 28 C 9.988474 4.412960 12.186724 2.421563 10.029669 29 C 9.048574 4.946554 10.948253 2.421653 8.669379 30 C 10.029713 5.208998 12.124602 2.794299 9.784481 31 C 11.260935 6.620430 13.396127 4.229676 10.863981 32 H 4.832247 4.221901 4.843602 5.693701 5.970241 33 H 3.240219 3.838542 6.111540 4.607142 3.883934 34 H 2.645196 4.510081 5.149834 5.945712 4.135850 35 H 6.341670 4.878601 5.739973 4.914662 6.512264 36 H 6.020839 5.792183 4.341074 6.411271 6.495008 37 H 6.910532 4.658438 5.957326 5.393476 7.551778 38 H 3.706807 5.654397 5.090489 5.583101 3.187850 39 H 4.603504 7.258904 3.369686 7.386747 4.193929 40 H 4.714028 8.513580 2.161183 9.971233 6.017738 41 H 5.591646 9.418318 2.143918 9.810262 5.318384 42 H 1.080340 6.927789 4.875619 8.203927 3.149902 43 H 7.620445 1.079855 9.811898 2.943067 8.517486 44 H 3.134654 8.551720 5.900653 8.601807 1.080361 45 H 9.176127 2.746002 11.343089 2.161946 9.653874 46 H 7.212880 4.024200 8.803128 2.146125 6.907930 47 H 10.888746 5.076792 13.182736 3.404427 10.992098 48 H 9.315847 5.884826 11.089143 3.404744 8.698463 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390100 33 H 5.748057 4.815028 6.820932 6.052659 6.952387 34 H 7.011996 6.349748 8.218283 7.659167 8.504230 35 H 6.209185 4.755835 7.159627 5.936214 7.043515 36 H 7.668927 6.417780 8.736831 7.655998 8.732628 37 H 6.493930 5.651908 7.607665 6.898552 7.785607 38 H 6.942345 5.169722 7.782324 6.244736 7.480569 39 H 8.779723 6.966947 9.660042 8.039441 9.332351 40 H 11.148910 10.203329 12.378835 11.530650 12.554983 41 H 11.191972 9.446561 12.120309 10.521567 11.816805 42 H 9.260669 8.437863 10.372083 9.642117 10.546205 43 H 2.930858 4.299478 4.259552 5.300443 5.284324 44 H 9.807600 8.157126 10.517443 8.991304 10.145417 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266285 3.314922 0.000000 34 H 9.868263 2.595274 1.778606 0.000000 35 H 8.292825 3.058508 4.276898 4.727827 0.000000 36 H 10.020032 2.493837 4.742107 4.532874 1.776047 37 H 9.104522 2.475473 4.896662 4.856704 1.774496 38 H 8.646918 4.034885 2.568281 3.478299 3.477090 39 H 10.482647 4.300051 4.508520 4.619379 3.513602 40 H 13.914139 4.513237 6.141341 4.679415 6.470447 41 H 12.962099 5.791033 6.572841 6.161508 5.545220 42 H 11.825812 4.755024 3.634093 2.541516 6.740125 43 H 6.624517 5.157611 4.669499 5.284449 5.936721 44 H 11.129573 6.907433 4.773923 5.187480 7.119735 45 H 4.583949 6.830188 6.005057 7.066052 6.642541 46 H 4.598456 5.585186 4.269258 5.814603 3.952154 47 H 2.675067 8.948878 7.736462 9.076913 8.160390 48 H 2.675714 8.056725 6.502821 8.162304 6.180755 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139672 4.681536 2.399555 0.000000 40 H 4.982746 6.188885 6.023453 4.948185 0.000000 41 H 4.513164 6.280409 4.739073 2.495003 4.297511 42 H 6.247172 7.042448 4.523542 5.259595 4.309763 43 H 6.831118 5.625392 6.642800 8.316917 9.352777 44 H 7.182425 8.308152 3.712041 4.569614 6.816130 45 H 7.950389 6.657814 7.495619 9.291910 11.200516 46 H 5.623794 5.094762 4.210708 5.939499 9.435435 47 H 9.705774 8.494690 8.828906 10.721143 13.289274 48 H 7.925037 7.345162 6.299348 8.004447 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047919 0.000000 43 H 10.461523 7.598359 0.000000 44 H 5.549831 4.165655 9.358829 0.000000 45 H 11.635811 9.355257 2.296791 10.330653 0.000000 46 H 8.422874 7.817720 4.765064 7.319344 4.294304 47 H 13.173604 11.225815 4.717123 11.489956 2.455646 48 H 10.456951 10.003121 6.316393 8.897135 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193222432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771892705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3698 253. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000477 -0.000003017 -0.000001973 2 9 0.000000290 -0.000001993 -0.000000430 3 9 -0.000000267 0.000001666 0.000000236 4 8 -0.000000202 0.000001446 0.000000518 5 7 0.000000110 -0.000000880 0.000002964 6 7 0.000000070 -0.000000304 -0.000001438 7 7 0.000000105 0.000000526 0.000003444 8 7 0.000000257 -0.000000819 0.000004856 9 7 -0.000000155 0.000001784 -0.000000320 10 6 -0.000000069 0.000000167 0.000000050 11 6 -0.000000002 -0.000000353 -0.000001554 12 6 0.000000226 -0.000001211 0.000001269 13 6 -0.000000148 0.000000539 0.000000174 14 6 -0.000000194 0.000001000 -0.000002673 15 6 0.000000099 -0.000001073 -0.000001562 16 6 0.000000103 -0.000000507 -0.000000187 17 6 -0.000000239 0.000002035 0.000000500 18 6 0.000000189 -0.000001322 -0.000001445 19 6 0.000000111 -0.000000193 -0.000000003 20 6 -0.000000343 0.000002457 0.000000419 21 6 0.000000170 -0.000001316 0.000003481 22 6 0.000000373 -0.000002776 -0.000001792 23 6 -0.000000272 0.000001295 0.000000216 24 6 0.000000055 -0.000000649 -0.000001251 25 6 -0.000000173 0.000000561 0.000004792 26 6 0.000000260 -0.000001468 -0.000001579 27 6 -0.000000117 0.000000803 -0.000000674 28 6 0.000000147 -0.000000760 -0.000001519 29 6 -0.000000052 0.000001391 -0.000000307 30 6 0.000000037 0.000000641 -0.000000828 31 6 -0.000000600 0.000001104 -0.000000304 32 1 0.000000171 -0.000001199 -0.000001915 33 1 0.000000231 -0.000001269 0.000001391 34 1 0.000000356 -0.000002224 0.000000894 35 1 -0.000000320 0.000001881 -0.000002358 36 1 -0.000000248 0.000001506 -0.000002667 37 1 -0.000000143 0.000000605 -0.000003847 38 1 -0.000000216 0.000001533 0.000001625 39 1 -0.000000441 0.000002902 0.000000614 40 1 0.000000149 -0.000001068 -0.000000285 41 1 -0.000000560 0.000003600 0.000000670 42 1 0.000000465 -0.000002502 0.000003123 43 1 0.000000545 -0.000003753 -0.000001953 44 1 -0.000000123 0.000001361 0.000005619 45 1 0.000000363 -0.000002574 -0.000002124 46 1 -0.000000237 0.000001403 -0.000000345 47 1 0.000000174 -0.000001482 -0.000001655 48 1 -0.000000411 0.000002505 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001543 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 0.000000064 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 3.46D-11 DEPred=-2.86D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00301 0.00339 0.00547 0.00579 Eigenvalues --- 0.00796 0.00957 0.01195 0.01478 0.01533 Eigenvalues --- 0.01703 0.01836 0.01926 0.02092 0.02101 Eigenvalues --- 0.02151 0.02164 0.02182 0.02197 0.02200 Eigenvalues --- 0.02211 0.02212 0.02217 0.02247 0.02259 Eigenvalues --- 0.02263 0.02278 0.02287 0.02319 0.02470 Eigenvalues --- 0.02512 0.02589 0.02767 0.03201 0.03888 Eigenvalues --- 0.04930 0.05120 0.05268 0.05553 0.05619 Eigenvalues --- 0.05687 0.05900 0.06425 0.06477 0.06724 Eigenvalues --- 0.07681 0.08270 0.08431 0.09310 0.12412 Eigenvalues --- 0.14471 0.15157 0.15886 0.15957 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16050 0.16094 0.16181 0.16335 0.17066 Eigenvalues --- 0.17907 0.19300 0.19932 0.21929 0.22128 Eigenvalues --- 0.22773 0.22885 0.23369 0.23967 0.24137 Eigenvalues --- 0.24259 0.24762 0.24867 0.24994 0.25119 Eigenvalues --- 0.25305 0.25695 0.25889 0.26575 0.27304 Eigenvalues --- 0.28149 0.28879 0.29530 0.30831 0.31749 Eigenvalues --- 0.32413 0.32902 0.33252 0.34512 0.34553 Eigenvalues --- 0.34575 0.34693 0.34854 0.34884 0.35072 Eigenvalues --- 0.35474 0.35489 0.35548 0.35598 0.35646 Eigenvalues --- 0.35711 0.35765 0.36009 0.36067 0.36255 Eigenvalues --- 0.36344 0.40040 0.41511 0.42043 0.42661 Eigenvalues --- 0.42923 0.43477 0.44370 0.45704 0.46441 Eigenvalues --- 0.46815 0.46910 0.47492 0.47745 0.47889 Eigenvalues --- 0.48098 0.49052 0.49740 0.50033 0.52225 Eigenvalues --- 0.52619 0.53718 0.54920 0.56374 0.61040 Eigenvalues --- 0.65038 0.65511 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.05865023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44374 0.55626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.424627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707116 2.595518 2 9 0 -3.549909 -0.986254 1.770196 3 9 0 -6.992728 -0.953904 -1.394697 4 8 0 -0.814901 0.232493 -1.269211 5 7 0 -2.113611 2.018079 0.699689 6 7 0 1.554234 -1.055084 0.250578 7 7 0 -1.845309 2.724894 -0.422776 8 7 0 -3.653264 3.571428 0.626094 9 7 0 8.627952 0.998995 -1.668097 10 6 0 -1.513030 -0.224055 -0.137165 11 6 0 -0.879501 -1.583704 0.285855 12 6 0 -1.361790 0.816086 1.000598 13 6 0 -2.998513 -0.432730 -0.467579 14 6 0 -0.817886 -2.562547 -0.891204 15 6 0 0.487908 -1.412394 0.896634 16 6 0 -3.943216 -0.798714 0.489558 17 6 0 -3.470730 -0.253375 -1.767728 18 6 0 2.656782 -0.986623 1.076197 19 6 0 -5.286718 -0.979867 0.211875 20 6 0 -4.810247 -0.424933 -2.099539 21 6 0 -3.197510 2.528912 1.301386 22 6 0 2.414570 -1.304188 2.384054 23 6 0 -5.696302 -0.785230 -1.097867 24 6 0 3.951401 -0.574439 0.500168 25 6 0 -2.795532 3.643941 -0.420653 26 6 0 5.149793 -0.724788 1.208864 27 6 0 3.986541 -0.017691 -0.784036 28 6 0 6.354427 -0.319804 0.656995 29 6 0 5.185968 0.388777 -1.347117 30 6 0 6.375614 0.240332 -0.625640 31 6 0 7.621258 0.659690 -1.202544 32 1 0 -1.532486 -2.000849 1.057456 33 1 0 -0.306864 1.078880 1.099852 34 1 0 -1.726899 0.428179 1.950456 35 1 0 -0.157113 -2.177646 -1.668633 36 1 0 -1.813182 -2.713638 -1.315804 37 1 0 -0.436474 -3.528700 -0.552636 38 1 0 -1.008381 1.180262 -1.368681 39 1 0 -2.756859 0.021764 -2.534259 40 1 0 -5.984101 -1.260591 0.990653 41 1 0 -5.164510 -0.283296 -3.113219 42 1 0 -3.605935 2.119101 2.213733 43 1 0 3.099175 -1.311046 3.219133 44 1 0 -2.864405 4.390476 -1.198549 45 1 0 5.150993 -1.172822 2.196319 46 1 0 3.059639 0.093865 -1.333948 47 1 0 7.278037 -0.440898 1.211351 48 1 0 5.205173 0.821587 -2.340861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602027 4.266568 6.291966 0.000000 5 N 5.072389 3.497850 6.084811 2.958299 0.000000 6 N 2.560201 5.325997 8.704466 3.095224 4.806154 7 N 5.961599 4.635450 6.401102 2.826704 1.353329 8 N 7.156740 4.700225 5.976140 4.774618 2.188342 9 N 9.349088 12.808721 15.744656 9.482304 11.046543 10 C 3.851478 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113084 6.371221 2.391856 3.829769 12 C 3.662307 2.937444 6.370068 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126948 6.400775 2.820487 5.019162 15 C 1.745602 4.153151 7.837112 3.015600 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365402 17 C 6.249057 3.613902 3.610313 2.745545 3.617931 18 C 2.534772 6.245370 9.960896 4.363458 5.650367 19 C 6.540180 2.333433 2.343548 4.864214 4.392522 20 C 7.397004 4.108330 2.353686 4.133333 4.590842 21 C 5.939775 3.563756 5.813996 4.190266 1.340830 22 C 1.715963 6.004407 10.143910 5.112457 5.863358 23 C 7.495022 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619199 11.113436 5.147763 6.598888 25 C 7.097408 5.177606 6.301221 4.034963 2.088925 26 C 4.707195 8.721712 12.420621 6.529533 7.780721 27 C 4.968484 8.016252 11.036021 4.832373 6.599822 28 C 6.081089 9.988955 13.518804 7.444095 8.784941 29 C 6.286967 9.376774 12.252580 6.003409 7.754218 30 C 6.760404 10.283995 13.443594 7.219262 8.774043 31 C 8.191662 11.676527 14.704054 8.447232 10.011563 32 H 2.776257 2.367994 6.076462 3.303956 4.076456 33 H 3.337226 3.902753 7.419958 2.566502 2.075226 34 H 3.340729 2.314406 6.389770 3.352057 2.059550 35 H 4.386976 4.975542 6.949692 2.530018 5.200090 36 H 4.788843 3.939984 5.470885 3.111017 5.151856 37 H 3.828928 4.642527 7.093878 3.847500 5.928563 38 H 5.213362 4.583197 6.353562 0.972417 2.490306 39 H 6.455404 4.491476 4.493675 2.327221 3.854538 40 H 6.946830 2.570650 2.607926 5.835831 5.080850 41 H 8.349687 5.191227 2.597194 4.752421 5.398387 42 H 5.817857 3.137370 5.825332 4.845623 2.128278 43 H 2.453020 6.812871 11.102319 6.152051 6.678608 44 H 8.044389 6.180015 6.756029 4.636193 3.129739 45 H 4.441314 8.713327 12.665436 7.041072 8.074417 46 H 4.896160 7.381632 10.107008 3.877560 5.882244 47 H 6.782586 10.856064 14.515833 8.491306 9.721698 48 H 7.107837 9.839742 12.362701 6.143024 8.015056 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687317 12.755743 0.000000 10 C 3.201415 2.981322 4.423670 10.328558 0.000000 11 C 2.490732 4.472019 5.863865 10.043899 1.558509 12 C 3.544997 2.429676 3.603195 10.341679 1.548958 13 C 4.650868 3.361915 4.202154 11.775642 1.536026 14 C 3.033655 5.406668 6.925837 10.124820 2.553498 15 C 1.296961 4.929694 6.485443 8.868650 2.546496 16 C 5.508610 4.201116 4.381878 12.881051 2.574649 17 C 5.474172 3.649791 4.515841 12.163735 2.547977 18 C 1.379111 6.024210 7.797122 6.865034 4.409205 19 C 6.841474 5.096208 4.853251 14.179852 3.864428 20 C 6.813718 4.639375 4.973790 13.520314 3.842252 21 C 6.043864 2.199906 1.323091 12.288206 3.533514 22 C 2.313861 6.500643 7.980017 7.767284 4.790540 23 C 7.379797 5.254223 5.111411 14.446206 4.328699 24 C 2.457585 6.733444 8.662274 5.389545 5.512619 25 C 6.438311 1.321959 1.355227 11.791855 4.084919 26 C 3.735699 7.968312 9.812792 4.831762 6.815844 27 C 2.839495 6.454669 8.557854 4.833001 5.541328 28 C 4.873157 8.813158 10.737621 3.509159 7.908017 29 C 4.222186 7.466640 9.599732 3.510362 6.834919 30 C 5.068685 8.590563 10.641496 2.595248 7.917384 31 C 6.469992 9.720545 11.787153 1.159870 9.238575 32 H 3.327667 4.962015 5.977796 10.939022 2.141144 33 H 2.956138 2.719296 4.199480 9.354082 2.163952 34 H 3.981895 3.304716 3.917248 10.983747 2.197569 35 H 2.805749 5.332641 7.109198 9.341756 2.828502 36 H 4.067413 5.511457 6.830734 11.087156 2.770796 37 H 3.275186 6.411638 7.883461 10.193531 3.500324 38 H 3.766399 1.995262 4.085610 9.642687 1.934789 39 H 5.244087 3.549112 4.836475 11.459456 2.711752 40 H 7.577364 5.917049 5.377185 15.022875 4.726189 41 H 7.553298 5.225398 5.578999 13.927119 4.711021 42 H 6.368420 3.227688 2.152230 12.883758 3.923946 43 H 3.356289 7.348485 8.726845 7.732314 5.806782 44 H 7.160898 2.101082 2.149991 11.991533 4.924088 45 H 4.091020 8.426155 10.123658 5.633804 7.124220 46 H 2.469221 5.640130 7.810139 5.651285 4.737369 47 H 5.836286 9.794286 11.659100 3.490957 8.896537 48 H 4.854565 7.550557 9.738395 3.492778 7.147299 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169236 3.087475 1.393743 3.845166 4.491900 17 C 3.563910 3.640742 1.394828 3.624660 4.910495 18 C 3.672389 4.405043 5.888328 4.292729 2.217553 19 C 4.449006 4.387778 2.448857 4.867455 5.831147 20 C 4.741690 4.800295 2.438388 4.687048 6.166244 21 C 4.828880 2.528658 3.455453 6.032663 5.411101 22 C 3.915542 4.546472 6.180025 4.770697 2.436423 23 C 5.074823 5.075014 2.792775 5.196202 6.528080 24 C 4.939854 5.514888 7.018398 5.351129 3.585406 25 C 5.612361 3.474526 4.081990 6.530926 6.171121 26 C 6.159713 6.694653 8.324100 6.587930 4.722654 27 C 5.222588 5.699539 7.004526 5.437858 4.124352 28 C 7.352883 7.806940 9.420981 7.672606 5.972204 29 C 6.583858 6.969038 8.272496 6.705552 5.509120 30 C 7.536221 7.927393 9.399588 7.724836 6.301897 31 C 8.916897 9.250592 10.701079 9.038744 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622862 34 H 2.745296 1.089039 2.864447 4.224427 3.066532 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753983 39 H 3.749007 3.882316 2.129819 3.624626 4.935215 40 H 5.163147 5.067391 3.424257 5.650333 6.474472 41 H 5.621928 5.709012 3.422469 5.387531 7.021653 42 H 4.986073 2.864565 3.751031 6.271498 5.564688 43 H 4.950588 5.417268 7.179490 5.814163 3.496140 44 H 6.467931 4.457618 4.880125 7.254463 7.021473 45 H 6.339207 6.913888 8.605726 6.862335 4.846745 46 H 4.577644 5.051806 6.142402 4.720990 3.722649 47 H 8.289027 8.733329 10.412797 8.629374 6.866491 48 H 7.050412 7.368200 8.507817 7.059115 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794996 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505458 4.151533 6.832454 4.226507 4.784601 22 C 6.653274 7.278617 1.367481 8.008332 8.548314 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897808 7.767526 1.475717 9.251503 9.140421 25 C 4.677910 4.178465 7.308243 5.290151 4.840813 26 C 9.121714 9.132127 2.510231 10.487126 10.499420 27 C 8.069268 7.525563 2.483457 9.376084 8.903925 28 C 10.310132 10.120148 3.780602 11.668336 11.500411 29 C 9.387519 8.690668 3.763105 10.676179 10.057464 30 C 10.430797 9.924647 4.269822 11.755863 11.302143 31 C 11.778252 11.143847 5.705176 13.088338 12.510928 32 H 2.753045 3.846053 4.310334 3.981415 4.815999 33 H 4.137738 4.473027 3.612487 5.461309 5.725209 34 H 2.924303 4.162974 4.688567 4.204470 5.161132 35 H 4.570976 3.833105 4.107388 5.593195 4.990925 36 H 3.385751 3.000766 5.355823 4.171956 3.851598 37 H 4.564672 4.627193 4.322440 5.532259 5.581770 38 H 3.997831 2.877102 4.909811 5.046631 4.191061 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405904 4.636697 7.082453 4.054142 5.150417 43 H 7.570226 8.315714 2.212043 8.914958 9.572482 44 H 5.562484 4.717727 8.035619 6.057845 5.271267 45 H 9.260541 9.533790 2.740516 10.626432 10.873823 46 H 7.291217 6.553966 2.671807 8.555942 7.924039 47 H 11.250134 11.155540 4.655327 12.615962 12.533509 48 H 9.712346 8.761011 4.630357 10.947213 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881879 0.000000 23 C 4.794154 8.841908 0.000000 24 C 7.834517 2.538387 9.781427 0.000000 25 C 2.090525 7.713335 5.337662 8.010227 0.000000 26 C 8.959497 3.032857 11.088843 1.400356 9.212454 27 C 7.902199 3.763372 9.718285 1.400137 7.715965 28 C 9.988489 4.412960 12.186724 2.421563 10.029673 29 C 9.048616 4.946556 10.948252 2.421653 8.669416 30 C 10.029742 5.208999 12.124601 2.794299 9.784503 31 C 11.260968 6.620431 13.396125 4.229676 10.864006 32 H 4.832240 4.221901 4.843606 5.693701 5.970238 33 H 3.240222 3.838540 6.111540 4.607158 3.883934 34 H 2.645197 4.510085 5.149835 5.945727 4.135850 35 H 6.341665 4.878602 5.739966 4.914657 6.512264 36 H 6.020829 5.792184 4.341069 6.411267 6.495007 37 H 6.910526 4.658439 5.957323 5.393468 7.551777 38 H 3.706804 5.654388 5.090492 5.583100 3.187849 39 H 4.603492 7.258901 3.369686 7.386742 4.193923 40 H 4.714020 8.513586 2.161183 9.971238 6.017740 41 H 5.591631 9.418317 2.143918 9.810258 5.318379 42 H 1.080340 6.927799 4.875599 8.203949 3.149902 43 H 7.620450 1.079855 9.811901 2.943068 8.517482 44 H 3.134654 8.551715 5.900654 8.601815 1.080361 45 H 9.176123 2.745999 11.343091 2.161946 9.653860 46 H 7.212929 4.024203 8.803128 2.146125 6.907979 47 H 10.888753 5.076792 13.182736 3.404427 10.992094 48 H 9.315900 5.884829 11.089141 3.404744 8.698514 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074013 7.525285 8.390099 33 H 5.748061 4.815063 6.820941 6.052694 6.952410 34 H 7.012003 6.349775 8.218293 7.659195 8.504251 35 H 6.209190 4.755817 7.159628 5.936196 7.043506 36 H 7.668931 6.417765 8.736831 7.655983 8.732620 37 H 6.493934 5.651884 7.607664 6.898527 7.785594 38 H 6.942338 5.169734 7.782319 6.244748 7.480572 39 H 8.779719 6.966943 9.660036 8.039435 9.332346 40 H 11.148915 10.203334 12.378840 11.530656 12.554989 41 H 11.191969 9.446554 12.120303 10.521559 11.816798 42 H 9.260682 8.437902 10.372102 9.642160 10.546238 43 H 2.930856 4.299483 4.259552 5.300448 5.284327 44 H 9.807595 8.157157 10.517444 8.991339 10.145436 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266309 3.314918 0.000000 34 H 9.868285 2.595269 1.778606 0.000000 35 H 8.292815 3.058508 4.276903 4.727828 0.000000 36 H 10.020022 2.493837 4.742108 4.532871 1.776046 37 H 9.104506 2.475473 4.896663 4.856702 1.774496 38 H 8.646923 4.034885 2.568280 3.478299 3.477093 39 H 10.482640 4.300055 4.508519 4.619379 3.513601 40 H 13.914144 4.513238 6.141342 4.679416 6.470439 41 H 12.962090 5.791038 6.572840 6.161507 5.545216 42 H 11.825849 4.755014 3.634097 2.541517 6.740117 43 H 6.624521 5.157612 4.669496 5.284452 5.936722 44 H 11.129596 6.907431 4.773922 5.187480 7.119736 45 H 4.583949 6.830192 6.005048 7.066049 6.642554 46 H 4.598456 5.585182 4.269307 5.814639 3.952122 47 H 2.675067 8.948880 7.736464 9.076918 8.160396 48 H 2.675714 8.056721 6.502865 8.162340 6.180728 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813245 0.000000 39 H 3.139679 4.681539 2.399556 0.000000 40 H 4.982736 6.188879 6.023455 4.948185 0.000000 41 H 4.513166 6.280411 4.739074 2.495003 4.297512 42 H 6.247157 7.042438 4.523538 5.259580 4.309747 43 H 6.831118 5.625393 6.642790 8.316913 9.352784 44 H 7.182427 8.308152 3.712041 4.569610 6.816133 45 H 7.950400 6.657830 7.495606 9.291907 11.200520 46 H 5.623770 5.094726 4.210731 5.939495 9.435442 47 H 9.705778 8.494695 8.828898 10.721138 13.289278 48 H 7.925015 7.345129 6.299367 8.004441 11.858933 41 42 43 44 45 41 H 0.000000 42 H 6.047900 0.000000 43 H 10.461522 7.598370 0.000000 44 H 5.549828 4.165655 9.358822 0.000000 45 H 11.635809 9.355257 2.296783 10.330635 0.000000 46 H 8.422867 7.817769 4.765070 7.319392 4.294304 47 H 13.173599 11.225828 4.717122 11.489949 2.455645 48 H 10.456941 10.003174 6.316398 8.897186 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191818239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770488346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1626 979. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000421 -0.000003000 -0.000002031 2 9 0.000000294 -0.000002001 -0.000000375 3 9 -0.000000269 0.000001661 0.000000236 4 8 -0.000000196 0.000001474 0.000000539 5 7 0.000000156 -0.000000667 0.000002528 6 7 0.000000105 -0.000000401 -0.000001327 7 7 -0.000000035 0.000000366 0.000003645 8 7 0.000000058 -0.000000538 0.000004817 9 7 -0.000000303 0.000001748 -0.000000262 10 6 -0.000000061 0.000000108 0.000000186 11 6 0.000000021 -0.000000286 -0.000001589 12 6 0.000000144 -0.000001035 0.000001248 13 6 -0.000000099 0.000000575 0.000000093 14 6 -0.000000183 0.000000996 -0.000002681 15 6 0.000000095 -0.000001108 -0.000001542 16 6 0.000000095 -0.000000550 -0.000000099 17 6 -0.000000286 0.000002057 0.000000466 18 6 0.000000209 -0.000001237 -0.000001454 19 6 0.000000003 -0.000000189 -0.000000123 20 6 -0.000000425 0.000002424 0.000000477 21 6 0.000000441 -0.000001616 0.000003581 22 6 0.000000449 -0.000002795 -0.000001871 23 6 -0.000000127 0.000001331 0.000000214 24 6 0.000000060 -0.000000682 -0.000001268 25 6 0.000000088 0.000000346 0.000004811 26 6 0.000000177 -0.000001480 -0.000001685 27 6 -0.000000141 0.000000824 -0.000000585 28 6 0.000000090 -0.000000928 -0.000001355 29 6 -0.000000282 0.000001443 -0.000000334 30 6 -0.000000102 0.000000596 -0.000000734 31 6 -0.000000105 0.000001250 -0.000000527 32 1 0.000000184 -0.000001238 -0.000001918 33 1 0.000000173 -0.000001279 0.000001392 34 1 0.000000360 -0.000002232 0.000000894 35 1 -0.000000317 0.000001882 -0.000002349 36 1 -0.000000274 0.000001500 -0.000002671 37 1 -0.000000136 0.000000610 -0.000003856 38 1 -0.000000206 0.000001570 0.000001608 39 1 -0.000000464 0.000002890 0.000000600 40 1 0.000000171 -0.000001072 -0.000000284 41 1 -0.000000544 0.000003604 0.000000694 42 1 0.000000356 -0.000002483 0.000003214 43 1 0.000000553 -0.000003738 -0.000001940 44 1 -0.000000156 0.000001387 0.000005628 45 1 0.000000383 -0.000002639 -0.000002132 46 1 -0.000000209 0.000001483 -0.000000311 47 1 0.000000224 -0.000001543 -0.000001693 48 1 -0.000000391 0.000002613 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001547 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 0.000000051 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= -5.96D-11 DEPred=-2.42D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00310 0.00350 0.00443 0.00590 Eigenvalues --- 0.00783 0.00972 0.01169 0.01482 0.01520 Eigenvalues --- 0.01683 0.01827 0.01925 0.02096 0.02101 Eigenvalues --- 0.02149 0.02165 0.02174 0.02195 0.02202 Eigenvalues --- 0.02211 0.02214 0.02220 0.02248 0.02256 Eigenvalues --- 0.02262 0.02276 0.02287 0.02316 0.02465 Eigenvalues --- 0.02511 0.02579 0.02773 0.03270 0.03885 Eigenvalues --- 0.04922 0.05036 0.05294 0.05571 0.05618 Eigenvalues --- 0.05687 0.05928 0.06444 0.06487 0.06754 Eigenvalues --- 0.07650 0.08188 0.08295 0.09311 0.12351 Eigenvalues --- 0.14557 0.14838 0.15656 0.15934 0.15969 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16022 0.16080 0.16143 0.16325 0.17039 Eigenvalues --- 0.17571 0.19245 0.19860 0.21947 0.22239 Eigenvalues --- 0.22722 0.23042 0.23365 0.23949 0.24036 Eigenvalues --- 0.24252 0.24766 0.24822 0.24965 0.25053 Eigenvalues --- 0.25279 0.25738 0.25916 0.26525 0.27406 Eigenvalues --- 0.28063 0.28977 0.29561 0.30379 0.31753 Eigenvalues --- 0.32399 0.32773 0.33414 0.34504 0.34518 Eigenvalues --- 0.34553 0.34644 0.34714 0.34857 0.35077 Eigenvalues --- 0.35459 0.35487 0.35534 0.35578 0.35654 Eigenvalues --- 0.35708 0.35735 0.36000 0.36055 0.36255 Eigenvalues --- 0.36336 0.40324 0.41457 0.42044 0.42638 Eigenvalues --- 0.42836 0.43456 0.44550 0.45735 0.46384 Eigenvalues --- 0.46781 0.46843 0.47341 0.47741 0.47828 Eigenvalues --- 0.48080 0.49105 0.49760 0.50298 0.51825 Eigenvalues --- 0.52572 0.53720 0.54871 0.56264 0.60983 Eigenvalues --- 0.64761 0.65275 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.02183789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60351 0.39649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12317 0.00000 0.00000 -0.00000 0.00000 -3.12317 D87 3.13048 -0.00000 -0.00000 0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92761 0.00000 0.00001 0.00000 0.00001 -2.92760 D90 0.21566 0.00000 0.00001 0.00000 0.00001 0.21567 D91 0.22891 0.00000 0.00001 -0.00000 0.00001 0.22892 D92 -2.91100 0.00000 0.00001 -0.00000 0.00001 -2.91099 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 -0.00000 0.00000 0.02467 D103 0.00955 -0.00000 0.00000 -0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 -0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.126126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707122 2.595516 2 9 0 -3.549906 -0.986249 1.770198 3 9 0 -6.992731 -0.953903 -1.394688 4 8 0 -0.814902 0.232488 -1.269215 5 7 0 -2.113607 2.018079 0.699682 6 7 0 1.554233 -1.055086 0.250578 7 7 0 -1.845308 2.724889 -0.422786 8 7 0 -3.653254 3.571434 0.626091 9 7 0 8.627949 0.999006 -1.668089 10 6 0 -1.513030 -0.224057 -0.137167 11 6 0 -0.879502 -1.583706 0.285854 12 6 0 -1.361787 0.816086 1.000593 13 6 0 -2.998514 -0.432731 -0.467578 14 6 0 -0.817887 -2.562551 -0.891205 15 6 0 0.487907 -1.412397 0.896632 16 6 0 -3.943215 -0.798711 0.489561 17 6 0 -3.470733 -0.253379 -1.767727 18 6 0 2.656781 -0.986626 1.076197 19 6 0 -5.286718 -0.979864 0.211881 20 6 0 -4.810250 -0.424937 -2.099535 21 6 0 -3.197500 2.528919 1.301384 22 6 0 2.414569 -1.304194 2.384054 23 6 0 -5.696305 -0.785229 -1.097862 24 6 0 3.951399 -0.574439 0.500169 25 6 0 -2.795528 3.643939 -0.420661 26 6 0 5.149792 -0.724798 1.208861 27 6 0 3.986539 -0.017679 -0.784030 28 6 0 6.354426 -0.319811 0.656994 29 6 0 5.185965 0.388792 -1.347109 30 6 0 6.375612 0.240337 -0.625636 31 6 0 7.621256 0.659699 -1.202538 32 1 0 -1.532488 -2.000851 1.057455 33 1 0 -0.306860 1.078879 1.099845 34 1 0 -1.726896 0.428181 1.950452 35 1 0 -0.157114 -2.177650 -1.668634 36 1 0 -1.813184 -2.713641 -1.315805 37 1 0 -0.436476 -3.528703 -0.552636 38 1 0 -1.008382 1.180256 -1.368687 39 1 0 -2.756863 0.021756 -2.534261 40 1 0 -5.984101 -1.260585 0.990660 41 1 0 -5.164515 -0.283302 -3.113216 42 1 0 -3.605922 2.119112 2.213735 43 1 0 3.099174 -1.311051 3.219133 44 1 0 -2.864402 4.390472 -1.198559 45 1 0 5.150993 -1.172841 2.196312 46 1 0 3.059636 0.093884 -1.333939 47 1 0 7.278037 -0.440912 1.211347 48 1 0 5.205169 0.821612 -2.340849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072393 3.497849 6.084811 2.958298 0.000000 6 N 2.560200 5.325995 8.704467 3.095225 4.806151 7 N 5.961604 4.635448 6.401099 2.826702 1.353329 8 N 7.156743 4.700228 5.976148 4.774619 2.188342 9 N 9.349087 12.808717 15.744658 9.482304 11.046532 10 C 3.851480 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113085 6.371221 2.391856 3.829769 12 C 3.662311 2.937443 6.370068 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126951 6.400777 2.820486 5.019161 15 C 1.745602 4.153150 7.837111 3.015601 4.309853 16 C 5.232675 1.352736 3.588040 3.734034 3.365402 17 C 6.249057 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245367 9.960896 4.363460 5.650364 19 C 6.540178 2.333433 2.343548 4.864215 4.392522 20 C 7.397004 4.108330 2.353686 4.133334 4.590842 21 C 5.939777 3.563759 5.814003 4.190268 1.340830 22 C 1.715963 6.004405 10.143909 5.112459 5.863359 23 C 7.495021 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619196 11.113437 5.147764 6.598883 25 C 7.097412 5.177605 6.301222 4.034963 2.088925 26 C 4.707195 8.721709 12.420622 6.529535 7.780720 27 C 4.968484 8.016247 11.036022 4.832372 6.599809 28 C 6.081089 9.988952 13.518805 7.444097 8.784938 29 C 6.286966 9.376769 12.252581 6.003408 7.754204 30 C 6.760403 10.283990 13.443596 7.219263 8.774034 31 C 8.191662 11.676523 14.704056 8.447232 10.011553 32 H 2.776256 2.367995 6.076460 3.303956 4.076457 33 H 3.337231 3.902752 7.419958 2.566502 2.075226 34 H 3.340731 2.314406 6.389769 3.352057 2.059550 35 H 4.386975 4.975545 6.949695 2.530017 5.200089 36 H 4.788841 3.939988 5.470888 3.111015 5.151856 37 H 3.828926 4.642530 7.093880 3.847499 5.928563 38 H 5.213366 4.583197 6.353562 0.972417 2.490305 39 H 6.455405 4.491476 4.493675 2.327222 3.854539 40 H 6.946828 2.570650 2.607926 5.835831 5.080849 41 H 8.349686 5.191227 2.597194 4.752422 5.398388 42 H 5.817858 3.137377 5.825343 4.845626 2.128279 43 H 2.453020 6.812868 11.102317 6.152054 6.678609 44 H 8.044393 6.180014 6.756028 4.636193 3.129738 45 H 4.441314 8.713325 12.665436 7.041074 8.074422 46 H 4.896159 7.381626 10.107009 3.877556 5.882226 47 H 6.782586 10.856061 14.515833 8.491308 9.721698 48 H 7.107837 9.839736 12.362704 6.143022 8.015038 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611704 10.687309 12.755728 0.000000 10 C 3.201415 2.981320 4.423672 10.328556 0.000000 11 C 2.490732 4.472018 5.863867 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341671 1.548958 13 C 4.650868 3.361912 4.202159 11.775642 1.536027 14 C 3.033656 5.406665 6.925840 10.124824 2.553497 15 C 1.296961 4.929695 6.485444 8.868650 2.546496 16 C 5.508610 4.201113 4.381882 12.881049 2.574649 17 C 5.474173 3.649788 4.515848 12.163738 2.547977 18 C 1.379111 6.024209 7.797118 6.865034 4.409205 19 C 6.841474 5.096205 4.853256 14.179851 3.864428 20 C 6.813719 4.639372 4.973798 13.520317 3.842252 21 C 6.043860 2.199907 1.323091 12.288191 3.533517 22 C 2.313861 6.500646 7.980016 7.767283 4.790541 23 C 7.379797 5.254220 5.111418 14.446207 4.328699 24 C 2.457585 6.733441 8.662267 5.389545 5.512618 25 C 6.438309 1.321959 1.355227 11.791844 4.084919 26 C 3.735699 7.968315 9.812790 4.831762 6.815844 27 C 2.839496 6.454658 8.557838 4.833001 5.541325 28 C 4.873157 8.813158 10.737616 3.509159 7.908017 29 C 4.222187 7.466628 9.599715 3.510362 6.834916 30 C 5.068685 8.590557 10.641484 2.595247 7.917382 31 C 6.469993 9.720538 11.787140 1.159870 9.238573 32 H 3.327667 4.962014 5.977800 10.939022 2.141144 33 H 2.956134 2.719297 4.199479 9.354072 2.163952 34 H 3.981891 3.304716 3.917247 10.983738 2.197569 35 H 2.805750 5.332638 7.109200 9.341761 2.828502 36 H 4.067414 5.511454 6.830739 11.087160 2.770796 37 H 3.275188 6.411636 7.883464 10.193537 3.500324 38 H 3.766400 1.995260 4.085611 9.642685 1.934789 39 H 5.244088 3.549110 4.836481 11.459460 2.711753 40 H 7.577363 5.917046 5.377190 15.022873 4.726189 41 H 7.553300 5.225396 5.579007 13.927124 4.711021 42 H 6.368416 3.227688 2.152230 12.883742 3.923950 43 H 3.356289 7.348488 8.726844 7.732313 5.806783 44 H 7.160897 2.101082 2.149990 11.991524 4.924088 45 H 4.091018 8.426162 10.123660 5.633804 7.124221 46 H 2.469223 5.640112 7.810119 5.651285 4.737365 47 H 5.836285 9.794290 11.659098 3.490957 8.896537 48 H 4.854567 7.550540 9.738373 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845169 4.491900 17 C 3.563909 3.640743 1.394828 3.624660 4.910495 18 C 3.672390 4.405040 5.888328 4.292730 2.217553 19 C 4.449006 4.387777 2.448857 4.867458 5.831146 20 C 4.741689 4.800295 2.438388 4.687048 6.166244 21 C 4.828882 2.528658 3.455458 6.032666 5.411101 22 C 3.915542 4.546473 6.180025 4.770697 2.436423 23 C 5.074823 5.075014 2.792775 5.196204 6.528079 24 C 4.939854 5.514883 7.018398 5.351131 3.585406 25 C 5.612362 3.474526 4.081990 6.530926 6.171122 26 C 6.159712 6.694652 8.324100 6.587929 4.722653 27 C 5.222590 5.699529 7.004525 5.437864 4.124353 28 C 7.352883 7.806937 9.420981 7.672605 5.972204 29 C 6.583860 6.969028 8.272495 6.705558 5.509121 30 C 7.536221 7.927387 9.399587 7.724839 6.301897 31 C 8.916898 9.250584 10.701078 9.038748 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864447 4.224428 3.066531 35 H 2.166711 4.187895 3.544126 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715575 3.777947 3.753986 39 H 3.749006 3.882317 2.129819 3.624625 4.935216 40 H 5.163148 5.067390 3.424257 5.650336 6.474471 41 H 5.621928 5.709012 3.422469 5.387531 7.021653 42 H 4.986077 2.864565 3.751039 6.271504 5.564688 43 H 4.950588 5.417269 7.179490 5.814163 3.496140 44 H 6.467931 4.457618 4.880124 7.254462 7.021474 45 H 6.339205 6.913890 8.605727 6.862331 4.846744 46 H 4.577646 5.051792 6.142400 4.721000 3.722650 47 H 8.289026 8.733328 10.412797 8.629372 6.866491 48 H 7.050414 7.368186 8.507815 7.059124 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151540 6.832450 4.226512 4.784609 22 C 6.653273 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677910 4.178467 7.308241 5.290151 4.840814 26 C 9.121713 9.132129 2.510230 10.487125 10.499422 27 C 8.069266 7.525564 2.483457 9.376083 8.903927 28 C 10.310131 10.120150 3.780602 11.668335 11.500413 29 C 9.387516 8.690669 3.763105 10.676178 10.057466 30 C 10.430796 9.924649 4.269822 11.755862 11.302146 31 C 11.778250 11.143850 5.705176 13.088337 12.510931 32 H 2.753044 3.846051 4.310334 3.981414 4.815997 33 H 4.137737 4.473028 3.612484 5.461308 5.725209 34 H 2.924302 4.162974 4.688563 4.204469 5.161132 35 H 4.570978 3.833107 4.107389 5.593198 4.990927 36 H 3.385755 3.000765 5.355824 4.171960 3.851598 37 H 4.564674 4.627192 4.322441 5.532261 5.581770 38 H 3.997830 2.877102 4.909813 5.046630 4.191060 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405912 4.636705 7.082447 4.054153 5.150427 43 H 7.570224 8.315715 2.212043 8.914955 9.572482 44 H 5.562483 4.717727 8.035619 6.057844 5.271267 45 H 9.260540 9.533792 2.740516 10.626430 10.873824 46 H 7.291214 6.553967 2.671807 8.555941 7.924041 47 H 11.250133 11.155542 4.655327 12.615961 12.533511 48 H 9.712343 8.761013 4.630357 10.947211 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881877 0.000000 23 C 4.794161 8.841908 0.000000 24 C 7.834509 2.538387 9.781428 0.000000 25 C 2.090524 7.713336 5.337663 8.010223 0.000000 26 C 8.959493 3.032857 11.088843 1.400356 9.212455 27 C 7.902184 3.763371 9.718286 1.400137 7.715952 28 C 9.988483 4.412960 12.186724 2.421563 10.029672 29 C 9.048599 4.946555 10.948253 2.421653 8.669402 30 C 10.029730 5.208999 12.124602 2.794299 9.784495 31 C 11.260954 6.620431 13.396127 4.229676 10.863996 32 H 4.832244 4.221901 4.843604 5.693701 5.970239 33 H 3.240221 3.838542 6.111540 4.607152 3.883934 34 H 2.645196 4.510084 5.149834 5.945721 4.135850 35 H 6.341667 4.878602 5.739969 4.914659 6.512263 36 H 6.020834 5.792183 4.341071 6.411269 6.495007 37 H 6.910530 4.658438 5.957324 5.393470 7.551777 38 H 3.706805 5.654392 5.090491 5.583101 3.187848 39 H 4.603498 7.258903 3.369686 7.386745 4.193925 40 H 4.714025 8.513583 2.161183 9.971236 6.017739 41 H 5.591639 9.418318 2.143918 9.810260 5.318381 42 H 1.080340 6.927795 4.875610 8.203940 3.149902 43 H 7.620448 1.079855 9.811899 2.943068 8.517484 44 H 3.134654 8.551717 5.900653 8.601812 1.080361 45 H 9.176124 2.746000 11.343090 2.161946 9.653865 46 H 7.212910 4.024202 8.803128 2.146125 6.907960 47 H 10.888750 5.076792 13.182736 3.404427 10.992096 48 H 9.315879 5.884828 11.089142 3.404744 8.698494 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146844 8.074012 7.525286 8.390099 33 H 5.748060 4.815049 6.820938 6.052680 6.952401 34 H 7.012001 6.349765 8.218290 7.659184 8.504243 35 H 6.209188 4.755824 7.159628 5.936203 7.043510 36 H 7.668929 6.417771 8.736831 7.655989 8.732623 37 H 6.493932 5.651893 7.607664 6.898536 7.785599 38 H 6.942341 5.169730 7.782322 6.244744 7.480572 39 H 8.779721 6.966946 9.660039 8.039438 9.332349 40 H 11.148913 10.203332 12.378838 11.530654 12.554987 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260677 8.437887 10.372094 9.642142 10.546225 43 H 2.930857 4.299481 4.259552 5.300446 5.284326 44 H 9.807598 8.157145 10.517444 8.991325 10.145429 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266300 3.314920 0.000000 34 H 9.868277 2.595272 1.778606 0.000000 35 H 8.292819 3.058508 4.276901 4.727828 0.000000 36 H 10.020026 2.493837 4.742108 4.532872 1.776047 37 H 9.104512 2.475473 4.896663 4.856703 1.774496 38 H 8.646921 4.034885 2.568280 3.478299 3.477091 39 H 10.482644 4.300053 4.508519 4.619379 3.513601 40 H 13.914142 4.513238 6.141341 4.679415 6.470442 41 H 12.962094 5.791036 6.572840 6.161507 5.545217 42 H 11.825834 4.755020 3.634095 2.541517 6.740121 43 H 6.624519 5.157612 4.669498 5.284451 5.936722 44 H 11.129588 6.907432 4.773923 5.187480 7.119734 45 H 4.583949 6.830191 6.005052 7.066050 6.642549 46 H 4.598456 5.585184 4.269288 5.814625 3.952135 47 H 2.675067 8.948879 7.736463 9.076916 8.160394 48 H 2.675714 8.056723 6.502848 8.162326 6.180738 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139676 4.681537 2.399556 0.000000 40 H 4.982740 6.188882 6.023454 4.948185 0.000000 41 H 4.513165 6.280410 4.739074 2.495003 4.297512 42 H 6.247165 7.042444 4.523540 5.259588 4.309756 43 H 6.831118 5.625392 6.642795 8.316915 9.352781 44 H 7.182426 8.308151 3.712040 4.569611 6.816132 45 H 7.950396 6.657824 7.495612 9.291909 11.200518 46 H 5.623780 5.094739 4.210723 5.939498 9.435440 47 H 9.705776 8.494693 8.828902 10.721141 13.289276 48 H 7.925024 7.345141 6.299360 8.004444 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047910 0.000000 43 H 10.461523 7.598365 0.000000 44 H 5.549829 4.165655 9.358825 0.000000 45 H 11.635810 9.355256 2.296786 10.330642 0.000000 46 H 8.422871 7.817750 4.765068 7.319373 4.294304 47 H 13.173602 11.225822 4.717122 11.489952 2.455645 48 H 10.456947 10.003153 6.316396 8.897166 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191842210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770512427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000434 -0.000002967 -0.000001951 2 9 0.000000302 -0.000002004 -0.000000392 3 9 -0.000000250 0.000001667 0.000000243 4 8 -0.000000222 0.000001415 0.000000513 5 7 0.000000148 -0.000000816 0.000002841 6 7 0.000000033 -0.000000330 -0.000001377 7 7 0.000000025 0.000000535 0.000003600 8 7 0.000000137 -0.000000764 0.000004757 9 7 -0.000000344 0.000001707 -0.000000253 10 6 -0.000000029 0.000000158 0.000000108 11 6 0.000000025 -0.000000347 -0.000001555 12 6 0.000000198 -0.000001140 0.000001277 13 6 -0.000000091 0.000000537 0.000000143 14 6 -0.000000190 0.000001007 -0.000002685 15 6 0.000000158 -0.000001063 -0.000001610 16 6 0.000000096 -0.000000519 -0.000000150 17 6 -0.000000289 0.000002053 0.000000457 18 6 0.000000173 -0.000001301 -0.000001498 19 6 0.000000046 -0.000000209 -0.000000075 20 6 -0.000000363 0.000002452 0.000000451 21 6 0.000000268 -0.000001500 0.000003518 22 6 0.000000402 -0.000002792 -0.000001812 23 6 -0.000000223 0.000001289 0.000000223 24 6 0.000000092 -0.000000649 -0.000001247 25 6 -0.000000040 0.000000582 0.000004772 26 6 0.000000179 -0.000001471 -0.000001631 27 6 -0.000000146 0.000000791 -0.000000597 28 6 0.000000097 -0.000000914 -0.000001266 29 6 -0.000000332 0.000001421 -0.000000423 30 6 -0.000000184 0.000000558 -0.000000704 31 6 0.000000067 0.000001335 -0.000000596 32 1 0.000000167 -0.000001216 -0.000001910 33 1 0.000000224 -0.000001288 0.000001392 34 1 0.000000358 -0.000002230 0.000000891 35 1 -0.000000322 0.000001879 -0.000002353 36 1 -0.000000265 0.000001498 -0.000002677 37 1 -0.000000142 0.000000609 -0.000003849 38 1 -0.000000220 0.000001541 0.000001633 39 1 -0.000000436 0.000002932 0.000000613 40 1 0.000000162 -0.000001085 -0.000000287 41 1 -0.000000551 0.000003613 0.000000687 42 1 0.000000414 -0.000002519 0.000003130 43 1 0.000000551 -0.000003750 -0.000001939 44 1 -0.000000128 0.000001389 0.000005630 45 1 0.000000377 -0.000002592 -0.000002140 46 1 -0.000000220 0.000001443 -0.000000329 47 1 0.000000234 -0.000001507 -0.000001678 48 1 -0.000000378 0.000002561 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 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= 1.09D-11 DEPred=-7.13D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00292 0.00313 0.00538 0.00613 Eigenvalues --- 0.00805 0.00960 0.01228 0.01478 0.01519 Eigenvalues --- 0.01658 0.01819 0.01934 0.02089 0.02102 Eigenvalues --- 0.02152 0.02165 0.02171 0.02195 0.02200 Eigenvalues --- 0.02210 0.02214 0.02218 0.02247 0.02256 Eigenvalues --- 0.02262 0.02278 0.02287 0.02315 0.02474 Eigenvalues --- 0.02510 0.02567 0.02777 0.03241 0.03884 Eigenvalues --- 0.04922 0.05120 0.05263 0.05551 0.05618 Eigenvalues --- 0.05687 0.05939 0.06432 0.06487 0.06783 Eigenvalues --- 0.07647 0.08284 0.08326 0.09305 0.12429 Eigenvalues --- 0.14423 0.15140 0.15797 0.15943 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16078 0.16147 0.16322 0.17031 Eigenvalues --- 0.17580 0.19304 0.20160 0.21932 0.22150 Eigenvalues --- 0.22731 0.22902 0.23348 0.23979 0.24070 Eigenvalues --- 0.24225 0.24764 0.24832 0.24996 0.25221 Eigenvalues --- 0.25335 0.25745 0.25893 0.26524 0.27298 Eigenvalues --- 0.28135 0.28899 0.29566 0.30621 0.31726 Eigenvalues --- 0.32400 0.32901 0.33231 0.34512 0.34555 Eigenvalues --- 0.34571 0.34685 0.34809 0.34868 0.35049 Eigenvalues --- 0.35470 0.35487 0.35556 0.35576 0.35645 Eigenvalues --- 0.35696 0.35733 0.36005 0.36058 0.36258 Eigenvalues --- 0.36308 0.40313 0.41537 0.42031 0.42648 Eigenvalues --- 0.42913 0.43485 0.44355 0.45714 0.46318 Eigenvalues --- 0.46788 0.46918 0.47377 0.47743 0.47870 Eigenvalues --- 0.48079 0.49040 0.49757 0.50037 0.51894 Eigenvalues --- 0.52559 0.53682 0.54946 0.56302 0.61020 Eigenvalues --- 0.65037 0.65125 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.50205061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53414 0.46586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 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0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 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 0.000016 0.000004 NO Predicted change in Energy=-1.199599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707101 2.595525 2 9 0 -3.549912 -0.986264 1.770194 3 9 0 -6.992723 -0.953916 -1.394707 4 8 0 -0.814899 0.232500 -1.269202 5 7 0 -2.113619 2.018082 0.699692 6 7 0 1.554235 -1.055079 0.250582 7 7 0 -1.845307 2.724901 -0.422768 8 7 0 -3.653279 3.571424 0.626082 9 7 0 8.627956 0.998973 -1.668110 10 6 0 -1.513031 -0.224050 -0.137159 11 6 0 -0.879499 -1.583698 0.285863 12 6 0 -1.361798 0.816091 1.000605 13 6 0 -2.998512 -0.432729 -0.467577 14 6 0 -0.817883 -2.562543 -0.891196 15 6 0 0.487909 -1.412385 0.896639 16 6 0 -3.943216 -0.798721 0.489556 17 6 0 -3.470727 -0.253371 -1.767727 18 6 0 2.656785 -0.986616 1.076200 19 6 0 -5.286717 -0.979879 0.211869 20 6 0 -4.810242 -0.424933 -2.099542 21 6 0 -3.197528 2.528908 1.301377 22 6 0 2.414573 -1.304176 2.384058 23 6 0 -5.696299 -0.785237 -1.097874 24 6 0 3.951403 -0.574437 0.500168 25 6 0 -2.795535 3.643943 -0.420655 26 6 0 5.149798 -0.724803 1.208856 27 6 0 3.986541 -0.017677 -0.784031 28 6 0 6.354432 -0.319825 0.656983 29 6 0 5.185969 0.388785 -1.347115 30 6 0 6.375617 0.240323 -0.625646 31 6 0 7.621262 0.659674 -1.202554 32 1 0 -1.532484 -2.000844 1.057464 33 1 0 -0.306873 1.078886 1.099865 34 1 0 -1.726911 0.428182 1.950461 35 1 0 -0.157112 -2.177640 -1.668626 36 1 0 -1.813180 -2.713637 -1.315794 37 1 0 -0.436468 -3.528693 -0.552627 38 1 0 -1.008378 1.180269 -1.368671 39 1 0 -2.756856 0.021774 -2.534255 40 1 0 -5.984101 -1.260609 0.990643 41 1 0 -5.164504 -0.283292 -3.113223 42 1 0 -3.605963 2.119093 2.213718 43 1 0 3.099179 -1.311030 3.219137 44 1 0 -2.864402 4.390480 -1.198549 45 1 0 5.150999 -1.172847 2.196306 46 1 0 3.059637 0.093892 -1.333937 47 1 0 7.278044 -0.440933 1.211333 48 1 0 5.205171 0.821605 -2.340855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602023 4.266568 6.291967 0.000000 5 N 5.072388 3.497858 6.084812 2.958297 0.000000 6 N 2.560201 5.326000 8.704465 3.095222 4.806160 7 N 5.961593 4.635461 6.401113 2.826704 1.353329 8 N 7.156742 4.700233 5.976134 4.774612 2.188342 9 N 9.349088 12.808730 15.744655 9.482306 11.046561 10 C 3.851477 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113080 6.371221 2.391856 3.829769 12 C 3.662306 2.937446 6.370068 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921588 4.126940 6.400771 2.820489 5.019161 15 C 1.745602 4.153153 7.837113 3.015597 4.309855 16 C 5.232679 1.352736 3.588040 3.734034 3.365407 17 C 6.249059 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245375 9.960897 4.363455 5.650374 19 C 6.540184 2.333433 2.343548 4.864215 4.392527 20 C 7.397007 4.108330 2.353686 4.133334 4.590840 21 C 5.939779 3.563762 5.813987 4.190261 1.340830 22 C 1.715963 6.004413 10.143913 5.112453 5.863362 23 C 7.495026 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619205 11.113436 5.147762 6.598898 25 C 7.097405 5.177617 6.301228 4.034959 2.088925 26 C 4.707195 8.721720 12.420622 6.529533 7.780738 27 C 4.968483 8.016255 11.036019 4.832371 6.599826 28 C 6.081089 9.988964 13.518804 7.444096 8.784960 29 C 6.286966 9.376779 12.252577 6.003408 7.754225 30 C 6.760403 10.284002 13.443593 7.219263 8.774058 31 C 8.191662 11.676535 14.704053 8.447233 10.011580 32 H 2.776257 2.367989 6.076465 3.303956 4.076455 33 H 3.337220 3.902754 7.419958 2.566503 2.075225 34 H 3.340733 2.314408 6.389767 3.352057 2.059550 35 H 4.386977 4.975535 6.949684 2.530019 5.200090 36 H 4.788843 3.939972 5.470879 3.111022 5.151856 37 H 3.828930 4.642518 7.093875 3.847501 5.928563 38 H 5.213355 4.583201 6.353567 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854532 40 H 6.946835 2.570650 2.607926 5.835831 5.080856 41 H 8.349689 5.191227 2.597194 4.752422 5.398383 42 H 5.817866 3.137371 5.825313 4.845617 2.128278 43 H 2.453020 6.812878 11.102323 6.152046 6.678611 44 H 8.044384 6.180027 6.756041 4.636190 3.129739 45 H 4.441315 8.713336 12.665437 7.041072 8.074439 46 H 4.896159 7.381633 10.107005 3.877555 5.882239 47 H 6.782587 10.856074 14.515833 8.491307 9.721722 48 H 7.107837 9.839746 12.362698 6.143023 8.015059 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975939 2.255094 0.000000 9 N 7.611704 10.687326 12.755766 0.000000 10 C 3.201417 2.981324 4.423666 10.328563 0.000000 11 C 2.490732 4.472020 5.863863 10.043899 1.558509 12 C 3.545005 2.429676 3.603195 10.341696 1.548958 13 C 4.650869 3.361922 4.202148 11.775645 1.536027 14 C 3.033652 5.406670 6.925832 10.124814 2.553498 15 C 1.296961 4.929693 6.485445 8.868650 2.546496 16 C 5.508612 4.201127 4.381879 12.881056 2.574649 17 C 5.474172 3.649796 4.515828 12.163734 2.547977 18 C 1.379111 6.024209 7.797130 6.865034 4.409207 19 C 6.841475 5.096220 4.853251 14.179855 3.864428 20 C 6.813717 4.639382 4.973777 13.520312 3.842252 21 C 6.043872 2.199906 1.323091 12.288231 3.533510 22 C 2.313861 6.500639 7.980024 7.767284 4.790541 23 C 7.379796 5.254234 5.111404 14.446206 4.328699 24 C 2.457585 6.733445 8.662286 5.389545 5.512621 25 C 6.438312 1.321959 1.355227 11.791869 4.084918 26 C 3.735698 7.968321 9.812816 4.831762 6.815849 27 C 2.839496 6.454665 8.557857 4.833002 5.541329 28 C 4.873156 8.813169 10.737647 3.509159 7.908022 29 C 4.222187 7.466639 9.599739 3.510363 6.834922 30 C 5.068685 8.590570 10.641514 2.595248 7.917388 31 C 6.469992 9.720554 11.787174 1.159870 9.238580 32 H 3.327667 4.962016 5.977794 10.939022 2.141144 33 H 2.956148 2.719293 4.199482 9.354103 2.163952 34 H 3.981906 3.304716 3.917249 10.983767 2.197569 35 H 2.805747 5.332642 7.109191 9.341751 2.828502 36 H 4.067411 5.511463 6.830728 11.087151 2.770797 37 H 3.275181 6.411640 7.883457 10.193520 3.500324 38 H 3.766397 1.995262 4.085604 9.642690 1.934789 39 H 5.244086 3.549112 4.836457 11.459453 2.711753 40 H 7.577364 5.917063 5.377190 15.022879 4.726189 41 H 7.553297 5.225403 5.578982 13.927114 4.711021 42 H 6.368431 3.227688 2.152230 12.883789 3.923940 43 H 3.356289 7.348479 8.726853 7.732314 5.806782 44 H 7.160897 2.101082 2.149991 11.991543 4.924088 45 H 4.091017 8.426167 10.123686 5.633804 7.124224 46 H 2.469224 5.640117 7.810131 5.651285 4.737369 47 H 5.836284 9.794301 11.659132 3.490957 8.896543 48 H 4.854567 7.550552 9.738396 3.492778 7.147301 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087476 1.393743 3.845160 4.491901 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405051 5.888329 4.292727 2.217553 19 C 4.449004 4.387778 2.448857 4.867448 5.831148 20 C 4.741691 4.800293 2.438388 4.687047 6.166245 21 C 4.828877 2.528658 3.455445 6.032657 5.411104 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075014 2.792775 5.196198 6.528080 24 C 4.939853 5.514899 7.018400 5.351125 3.585406 25 C 5.612360 3.474526 4.081992 6.530925 6.171120 26 C 6.159711 6.694670 8.324103 6.587921 4.722653 27 C 5.222590 5.699546 7.004526 5.437859 4.124353 28 C 7.352882 7.806958 9.420985 7.672597 5.972203 29 C 6.583859 6.969048 8.272497 6.705552 5.509120 30 C 7.536220 7.927408 9.399590 7.724831 6.301897 31 C 8.916897 9.250608 10.701082 9.038738 7.719117 32 H 1.093512 2.822674 2.633244 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181562 2.622863 34 H 2.745297 1.089040 2.864445 4.224427 3.066539 35 H 2.166711 4.187898 3.544120 1.090488 2.753590 36 H 2.171135 4.245990 2.706848 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223911 2.423014 2.715578 3.777950 3.753980 39 H 3.749010 3.882314 2.129819 3.624632 4.935216 40 H 5.163145 5.067392 3.424257 5.650324 6.474472 41 H 5.621930 5.709010 3.422469 5.387532 7.021654 42 H 4.986070 2.864565 3.751018 6.271490 5.564694 43 H 4.950588 5.417272 7.179492 5.814162 3.496140 44 H 6.467930 4.457618 4.880129 7.254463 7.021471 45 H 6.339204 6.913906 8.605730 6.862323 4.846743 46 H 4.577647 5.051806 6.142400 4.720998 3.722650 47 H 8.289024 8.733350 10.412801 8.629362 6.866490 48 H 7.050414 7.368207 8.507817 7.059118 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.794996 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151519 6.832466 4.226503 4.784587 22 C 6.653278 7.278618 1.367481 8.008336 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897812 7.767525 1.475717 9.251506 9.140420 25 C 4.677918 4.178462 7.308245 5.290161 4.840812 26 C 9.121719 9.132127 2.510230 10.487129 10.499420 27 C 8.069269 7.525561 2.483456 9.376085 8.903922 28 C 10.310138 10.120148 3.780602 11.668340 11.500410 29 C 9.387521 8.690665 3.763104 10.676180 10.057461 30 C 10.430801 9.924646 4.269822 11.755865 11.302141 31 C 11.778256 11.143846 5.705176 13.088340 12.510926 32 H 2.753044 3.846057 4.310334 3.981415 4.816003 33 H 4.137738 4.473027 3.612496 5.461309 5.725208 34 H 2.924302 4.162971 4.688579 4.204469 5.161129 35 H 4.570968 3.833103 4.107387 5.593186 4.990921 36 H 3.385742 3.000770 5.355821 4.171946 3.851599 37 H 4.564667 4.627195 4.322435 5.532253 5.581772 38 H 3.997834 2.877105 4.909807 5.046635 4.191064 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645652 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405894 4.636678 7.082470 4.054129 5.150395 43 H 7.570231 8.315715 2.212043 8.914963 9.572484 44 H 5.562495 4.717727 8.035617 6.057858 5.271270 45 H 9.260546 9.533791 2.740516 10.626436 10.873823 46 H 7.291217 6.553963 2.671806 8.555941 7.924035 47 H 11.250141 11.155540 4.655327 12.615967 12.533508 48 H 9.712347 8.761008 4.630357 10.947212 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794144 8.841911 0.000000 24 C 7.834532 2.538387 9.781428 0.000000 25 C 2.090525 7.713334 5.337667 8.010232 0.000000 26 C 8.959522 3.032858 11.088844 1.400356 9.212468 27 C 7.902207 3.763370 9.718284 1.400137 7.715961 28 C 9.988517 4.412961 12.186725 2.421563 10.029689 29 C 9.048627 4.946555 10.948251 2.421653 8.669417 30 C 10.029763 5.208999 12.124601 2.794299 9.784513 31 C 11.260992 6.620431 13.396125 4.229676 10.864019 32 H 4.832237 4.221902 4.843608 5.693701 5.970239 33 H 3.240225 3.838542 6.111540 4.607171 3.883933 34 H 2.645198 4.510096 5.149832 5.945742 4.135851 35 H 6.341659 4.878602 5.739959 4.914654 6.512260 36 H 6.020821 5.792183 4.341063 6.411264 6.495007 37 H 6.910522 4.658437 5.957321 5.393461 7.551776 38 H 3.706799 5.654382 5.090496 5.583098 3.187845 39 H 4.603475 7.258900 3.369686 7.386740 4.193913 40 H 4.714020 8.513591 2.161183 9.971241 6.017752 41 H 5.591614 9.418318 2.143918 9.810256 5.318375 42 H 1.080340 6.927816 4.875580 8.203970 3.149902 43 H 7.620462 1.079855 9.811904 2.943067 8.517481 44 H 3.134654 8.551711 5.900663 8.601816 1.080361 45 H 9.176153 2.746002 11.343092 2.161946 9.653878 46 H 7.212926 4.024201 8.803125 2.146125 6.907966 47 H 10.888787 5.076793 13.182738 3.404427 10.992115 48 H 9.315905 5.884827 11.089139 3.404744 8.698510 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146844 8.074011 7.525286 8.390098 33 H 5.748080 4.815072 6.820962 6.052707 6.952428 34 H 7.012024 6.349786 8.218316 7.659208 8.504269 35 H 6.209181 4.755819 7.159619 5.936196 7.043501 36 H 7.668922 6.417767 8.736823 7.655983 8.732616 37 H 6.493919 5.651884 7.607648 6.898524 7.785584 38 H 6.942339 5.169729 7.782322 6.244746 7.480573 39 H 8.779717 6.966940 9.660034 8.039432 9.332343 40 H 11.148920 10.203336 12.378845 11.530658 12.554992 41 H 11.191966 9.446550 12.120300 10.521554 11.816793 42 H 9.260714 8.437914 10.372136 9.642176 10.546265 43 H 2.930858 4.299480 4.259553 5.300445 5.284326 44 H 9.807605 8.157150 10.517456 8.991335 10.145442 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266329 3.314914 0.000000 34 H 9.868305 2.595267 1.778606 0.000000 35 H 8.292810 3.058508 4.276907 4.727829 0.000000 36 H 10.020017 2.493837 4.742110 4.532868 1.776047 37 H 9.104496 2.475474 4.896663 4.856703 1.774496 38 H 8.646925 4.034885 2.568279 3.478298 3.477094 39 H 10.482637 4.300061 4.508518 4.619376 3.513603 40 H 13.914148 4.513237 6.141342 4.679416 6.470430 41 H 12.962085 5.791043 6.572839 6.161504 5.545212 42 H 11.825878 4.755009 3.634101 2.541518 6.740110 43 H 6.624520 5.157612 4.669497 5.284462 5.936722 44 H 11.129604 6.907432 4.773920 5.187480 7.119733 45 H 4.583949 6.830189 6.005069 7.066073 6.642542 46 H 4.598456 5.585185 4.269309 5.814643 3.952133 47 H 2.675067 8.948877 7.736488 9.076943 8.160384 48 H 2.675714 8.056723 6.502875 8.162349 6.180732 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813246 0.000000 39 H 3.139689 4.681546 2.399556 0.000000 40 H 4.982723 6.188871 6.023460 4.948185 0.000000 41 H 4.513169 6.280414 4.739077 2.495002 4.297512 42 H 6.247144 7.042432 4.523533 5.259561 4.309738 43 H 6.831118 5.625391 6.642783 8.316912 9.352791 44 H 7.182430 8.308152 3.712037 4.569603 6.816150 45 H 7.950388 6.657810 7.495609 9.291905 11.200526 46 H 5.623779 5.094734 4.210721 5.939491 9.435441 47 H 9.705767 8.494676 8.828902 10.721136 13.289284 48 H 7.925019 7.345130 6.299364 8.004437 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047876 0.000000 43 H 10.461523 7.598390 0.000000 44 H 5.549828 4.165655 9.358817 0.000000 45 H 11.635807 9.355295 2.296790 10.330649 0.000000 46 H 8.422863 7.817770 4.765066 7.319374 4.294304 47 H 13.173596 11.225868 4.717125 11.489965 2.455645 48 H 10.456936 10.003184 6.316395 8.897176 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189197359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767867400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000417 -0.000003009 -0.000002036 2 9 0.000000302 -0.000001976 -0.000000389 3 9 -0.000000274 0.000001681 0.000000254 4 8 -0.000000228 0.000001464 0.000000528 5 7 0.000000055 -0.000000684 0.000002570 6 7 0.000000017 -0.000000353 -0.000001327 7 7 -0.000000152 0.000000291 0.000003400 8 7 0.000000195 -0.000000584 0.000004934 9 7 -0.000000266 0.000001802 -0.000000265 10 6 0.000000000 0.000000086 0.000000166 11 6 0.000000017 -0.000000271 -0.000001582 12 6 0.000000193 -0.000001148 0.000001256 13 6 -0.000000085 0.000000582 0.000000049 14 6 -0.000000192 0.000000993 -0.000002723 15 6 0.000000160 -0.000001083 -0.000001549 16 6 0.000000113 -0.000000544 -0.000000016 17 6 -0.000000283 0.000002031 0.000000449 18 6 0.000000153 -0.000001257 -0.000001473 19 6 -0.000000033 -0.000000151 -0.000000126 20 6 -0.000000395 0.000002406 0.000000478 21 6 0.000000401 -0.000001467 0.000003705 22 6 0.000000450 -0.000002840 -0.000001806 23 6 -0.000000145 0.000001335 0.000000180 24 6 0.000000108 -0.000000703 -0.000001257 25 6 0.000000097 0.000000362 0.000004809 26 6 0.000000248 -0.000001481 -0.000001669 27 6 -0.000000116 0.000000840 -0.000000671 28 6 0.000000065 -0.000000821 -0.000001496 29 6 -0.000000079 0.000001405 -0.000000254 30 6 -0.000000018 0.000000662 -0.000000807 31 6 -0.000000395 0.000001124 -0.000000393 32 1 0.000000177 -0.000001252 -0.000001899 33 1 0.000000217 -0.000001269 0.000001401 34 1 0.000000337 -0.000002222 0.000000895 35 1 -0.000000323 0.000001876 -0.000002336 36 1 -0.000000276 0.000001500 -0.000002679 37 1 -0.000000141 0.000000613 -0.000003858 38 1 -0.000000214 0.000001566 0.000001621 39 1 -0.000000448 0.000002867 0.000000602 40 1 0.000000167 -0.000001053 -0.000000273 41 1 -0.000000540 0.000003594 0.000000696 42 1 0.000000408 -0.000002445 0.000003188 43 1 0.000000560 -0.000003740 -0.000001939 44 1 -0.000000173 0.000001378 0.000005607 45 1 0.000000366 -0.000002621 -0.000002108 46 1 -0.000000236 0.000001443 -0.000000333 47 1 0.000000197 -0.000001508 -0.000001668 48 1 -0.000000409 0.000002580 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000001545 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 0.000000087 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= -1.82D-12 DEPred=-1.20D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00214 0.00304 0.00360 0.00440 0.00657 Eigenvalues --- 0.00796 0.00973 0.01156 0.01481 0.01519 Eigenvalues --- 0.01712 0.01863 0.01947 0.02098 0.02101 Eigenvalues --- 0.02150 0.02165 0.02183 0.02198 0.02206 Eigenvalues --- 0.02210 0.02216 0.02224 0.02247 0.02255 Eigenvalues --- 0.02263 0.02277 0.02287 0.02323 0.02466 Eigenvalues --- 0.02511 0.02661 0.02771 0.03252 0.03889 Eigenvalues --- 0.04944 0.05060 0.05286 0.05556 0.05618 Eigenvalues --- 0.05686 0.05911 0.06440 0.06483 0.06835 Eigenvalues --- 0.07660 0.08220 0.08321 0.09302 0.12321 Eigenvalues --- 0.14645 0.15027 0.15692 0.15916 0.15958 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16022 0.16077 0.16138 0.16335 0.17070 Eigenvalues --- 0.17726 0.19334 0.19732 0.21967 0.22178 Eigenvalues --- 0.22719 0.23025 0.23364 0.23983 0.24044 Eigenvalues --- 0.24220 0.24774 0.24867 0.24954 0.25116 Eigenvalues --- 0.25289 0.25717 0.25885 0.26555 0.27369 Eigenvalues --- 0.28158 0.28898 0.29544 0.30406 0.31737 Eigenvalues --- 0.32379 0.32635 0.33293 0.34489 0.34516 Eigenvalues --- 0.34554 0.34652 0.34706 0.34857 0.35073 Eigenvalues --- 0.35453 0.35488 0.35535 0.35587 0.35658 Eigenvalues --- 0.35706 0.35737 0.36004 0.36055 0.36235 Eigenvalues --- 0.36301 0.40092 0.41463 0.42022 0.42644 Eigenvalues --- 0.42889 0.43458 0.44600 0.45778 0.46464 Eigenvalues --- 0.46797 0.46835 0.47304 0.47724 0.47819 Eigenvalues --- 0.48079 0.49175 0.49793 0.50158 0.51806 Eigenvalues --- 0.52532 0.53698 0.54827 0.56274 0.60990 Eigenvalues --- 0.64733 0.65066 1.28248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.85014777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13894793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 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0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.175868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760034 -1.707157 2.595502 2 9 0 -3.549896 -0.986198 1.770211 3 9 0 -6.992743 -0.953885 -1.394652 4 8 0 -0.814904 0.232465 -1.269241 5 7 0 -2.113578 2.018078 0.699664 6 7 0 1.554228 -1.055100 0.250570 7 7 0 -1.845313 2.724870 -0.422822 8 7 0 -3.653219 3.571442 0.626103 9 7 0 8.627937 0.999066 -1.668046 10 6 0 -1.513026 -0.224066 -0.137184 11 6 0 -0.879507 -1.583719 0.285840 12 6 0 -1.361759 0.816083 1.000568 13 6 0 -2.998514 -0.432730 -0.467580 14 6 0 -0.817895 -2.562565 -0.891218 15 6 0 0.487901 -1.412418 0.896621 16 6 0 -3.943213 -0.798682 0.489574 17 6 0 -3.470740 -0.253404 -1.767730 18 6 0 2.656774 -0.986643 1.076192 19 6 0 -5.286719 -0.979827 0.211906 20 6 0 -4.810262 -0.424956 -2.099526 21 6 0 -3.197449 2.528933 1.301395 22 6 0 2.414560 -1.304223 2.384046 23 6 0 -5.696313 -0.785217 -1.097838 24 6 0 3.951391 -0.574444 0.500173 25 6 0 -2.795527 3.643926 -0.420679 26 6 0 5.149784 -0.724812 1.208863 27 6 0 3.986530 -0.017658 -0.784016 28 6 0 6.354417 -0.319809 0.657005 29 6 0 5.185955 0.388828 -1.347086 30 6 0 6.375602 0.240365 -0.625614 31 6 0 7.621244 0.659744 -1.202505 32 1 0 -1.532498 -2.000857 1.057440 33 1 0 -0.306829 1.078870 1.099798 34 1 0 -1.726850 0.428187 1.950437 35 1 0 -0.157114 -2.177672 -1.668643 36 1 0 -1.813191 -2.713647 -1.315823 37 1 0 -0.436496 -3.528720 -0.552644 38 1 0 -1.008397 1.180230 -1.368729 39 1 0 -2.756873 0.021708 -2.534274 40 1 0 -5.984100 -1.260525 0.990695 41 1 0 -5.164531 -0.283340 -3.113208 42 1 0 -3.605842 2.119141 2.213766 43 1 0 3.099163 -1.311084 3.219126 44 1 0 -2.864422 4.390448 -1.198586 45 1 0 5.150985 -1.172874 2.196305 46 1 0 3.059627 0.093911 -1.333924 47 1 0 7.278028 -0.440916 1.211357 48 1 0 5.205158 0.821667 -2.340817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447065 0.000000 3 F 8.751817 4.676601 0.000000 4 O 4.602044 4.266566 6.291966 0.000000 5 N 5.072399 3.497821 6.084815 2.958303 0.000000 6 N 2.560201 5.325986 8.704464 3.095228 4.806132 7 N 5.961626 4.635410 6.401072 2.826703 1.353328 8 N 7.156741 4.700185 5.976157 4.774633 2.188342 9 N 9.349085 12.808689 15.744663 9.482298 11.046474 10 C 3.851485 2.892722 5.669317 1.406182 2.467425 11 C 2.835115 3.113096 6.371216 2.391856 3.829768 12 C 3.662316 2.937433 6.370074 2.406594 1.449333 13 C 5.013314 2.370245 4.133392 2.419359 2.855176 14 C 3.921581 4.126980 6.400784 2.820480 5.019163 15 C 1.745602 4.153147 7.837105 3.015610 4.309848 16 C 5.232666 1.352735 3.588039 3.734034 3.365389 17 C 6.249052 3.613901 3.610313 2.745546 3.617949 18 C 2.534771 6.245351 9.960889 4.363466 5.650344 19 C 6.540165 2.333433 2.343548 4.864214 4.392513 20 C 7.396994 4.108331 2.353686 4.133335 4.590858 21 C 5.939768 3.563727 5.814030 4.190280 1.340831 22 C 1.715963 6.004388 10.143897 5.112471 5.863349 23 C 7.495009 3.587925 1.340626 4.989309 4.891367 24 C 3.982237 7.619176 11.113434 5.147767 6.598850 25 C 7.097426 5.177559 6.301199 4.034971 2.088925 26 C 4.707194 8.721689 12.420617 6.529540 7.780692 27 C 4.968483 8.016224 11.036024 4.832367 6.599761 28 C 6.081088 9.988930 13.518802 7.444098 8.784901 29 C 6.286965 9.376744 12.252584 6.003401 7.754149 30 C 6.760402 10.283965 13.443596 7.219259 8.773985 31 C 8.191659 11.676495 14.704059 8.447226 10.011498 32 H 2.776257 2.368010 6.076444 3.303954 4.076457 33 H 3.337255 3.902748 7.419961 2.566493 2.075226 34 H 3.340718 2.314403 6.389786 3.352056 2.059550 35 H 4.386968 4.975570 6.949715 2.530015 5.200092 36 H 4.788839 3.940029 5.470898 3.111000 5.151858 37 H 3.828917 4.642557 7.093879 3.847496 5.928563 38 H 5.213395 4.583183 6.353543 0.972417 2.490314 39 H 6.455402 4.491476 4.493675 2.327224 3.854566 40 H 6.946815 2.570652 2.607924 5.835831 5.080834 41 H 8.349676 5.191227 2.597195 4.752423 5.398410 42 H 5.817831 3.137356 5.825398 4.845638 2.128278 43 H 2.453020 6.812848 11.102302 6.152065 6.678599 44 H 8.044413 6.179964 6.755988 4.636199 3.129738 45 H 4.441314 8.713308 12.665427 7.041081 8.074404 46 H 4.896158 7.381604 10.107012 3.877547 5.882172 47 H 6.782586 10.856039 14.515830 8.491311 9.721664 48 H 7.107836 9.839710 12.362710 6.143011 8.014976 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975916 2.255095 0.000000 9 N 7.611705 10.687280 12.755667 0.000000 10 C 3.201408 2.981313 4.423676 10.328540 0.000000 11 C 2.490732 4.472015 5.863867 10.043901 1.558509 12 C 3.544968 2.429677 3.603195 10.341616 1.548958 13 C 4.650864 3.361892 4.202163 11.775633 1.536026 14 C 3.033661 5.406658 6.925848 10.124842 2.553498 15 C 1.296962 4.929703 6.485439 8.868651 2.546496 16 C 5.508605 4.201080 4.381863 12.881034 2.574649 17 C 5.474172 3.649782 4.515881 12.163742 2.547977 18 C 1.379111 6.024215 7.797098 6.865033 4.409199 19 C 6.841470 5.096169 4.853239 14.179841 3.864427 20 C 6.813718 4.639360 4.973831 13.520326 3.842253 21 C 6.043835 2.199906 1.323091 12.288117 3.533524 22 C 2.313861 6.500663 7.980001 7.767280 4.790540 23 C 7.379795 5.254194 5.111427 14.446209 4.328699 24 C 2.457585 6.733437 8.662235 5.389544 5.512608 25 C 6.438306 1.321959 1.355228 11.791809 4.084916 26 C 3.735698 7.968318 9.812760 4.831760 6.815837 27 C 2.839497 6.454635 8.557794 4.833001 5.541309 28 C 4.873157 8.813153 10.737577 3.509158 7.908006 29 C 4.222189 7.466598 9.599662 3.510363 6.834900 30 C 5.068686 8.590537 10.641434 2.595247 7.917368 31 C 6.469993 9.720512 11.787083 1.159870 9.238557 32 H 3.327668 4.962009 5.977794 10.939025 2.141143 33 H 2.956103 2.719306 4.199480 9.354003 2.163950 34 H 3.981854 3.304716 3.917245 10.983667 2.197571 35 H 2.805751 5.332636 7.109214 9.341777 2.828506 36 H 4.067416 5.511438 6.830748 11.087176 2.770795 37 H 3.275200 6.411631 7.883467 10.193573 3.500324 38 H 3.766414 1.995264 4.085624 9.642684 1.934787 39 H 5.244088 3.549120 4.836531 11.459471 2.711753 40 H 7.577359 5.917006 5.377159 15.022859 4.726189 41 H 7.553299 5.225391 5.579054 13.927140 4.711021 42 H 6.368379 3.227687 2.152230 12.883648 3.923960 43 H 3.356289 7.348507 8.726826 7.732308 5.806782 44 H 7.160902 2.101082 2.149991 11.991505 4.924082 45 H 4.091017 8.426175 10.123640 5.633803 7.124216 46 H 2.469225 5.640078 7.810072 5.651285 4.737346 47 H 5.836285 9.794289 11.659061 3.490955 8.896528 48 H 4.854569 7.550499 9.738312 3.492779 7.147276 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528629 0.000000 14 C 1.532123 3.910231 3.077461 0.000000 15 C 1.507383 2.897976 3.869874 2.494857 0.000000 16 C 3.169240 3.087473 1.393743 3.845189 4.491896 17 C 3.563899 3.640753 1.394828 3.624650 4.910491 18 C 3.672389 4.405014 5.888322 4.292733 2.217553 19 C 4.449007 4.387778 2.448857 4.867476 5.831141 20 C 4.741680 4.800305 2.438388 4.687043 6.166239 21 C 4.828883 2.528657 3.455473 6.032676 5.411090 22 C 3.915542 4.546460 6.180020 4.770697 2.436423 23 C 5.074819 5.075020 2.792775 5.196212 6.528074 24 C 4.939854 5.514846 7.018391 5.351139 3.585406 25 C 5.612359 3.474526 4.081976 6.530924 6.171126 26 C 6.159712 6.694620 8.324094 6.587934 4.722653 27 C 5.222590 5.699479 7.004516 5.437880 4.124354 28 C 7.352883 7.806898 9.420974 7.672614 5.972204 29 C 6.583861 6.968973 8.272486 6.705577 5.509121 30 C 7.536221 7.927337 9.399579 7.724854 6.301897 31 C 8.916898 9.250531 10.701069 9.038764 7.719117 32 H 1.093512 2.822683 2.633232 2.150218 2.110483 33 H 2.842511 1.091687 3.462193 4.181552 2.622859 34 H 2.745295 1.089039 2.864457 4.224429 3.066509 35 H 2.166711 4.187891 3.544140 1.090488 2.753587 36 H 2.171135 4.245993 2.706859 1.092579 3.447192 37 H 2.163873 4.705943 4.019493 1.092498 2.726466 38 H 3.223914 2.423022 2.715561 3.777939 3.754004 39 H 3.748992 3.882330 2.129819 3.624602 4.935212 40 H 5.163153 5.067390 3.424257 5.650361 6.474467 41 H 5.621916 5.709024 3.422469 5.387518 7.021647 42 H 4.986078 2.864562 3.751068 6.271518 5.564666 43 H 4.950588 5.417256 7.179483 5.814162 3.496139 44 H 6.467927 4.457618 4.880102 7.254457 7.021483 45 H 6.339204 6.913868 8.605721 6.862330 4.846742 46 H 4.577647 5.051736 6.142391 4.721020 3.722651 47 H 8.289026 8.733292 10.412791 8.629379 6.866491 48 H 7.050416 7.368127 8.507806 7.059146 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628671 6.794996 0.000000 19 C 1.383807 2.782881 7.990377 0.000000 20 C 2.755881 1.390624 8.133714 2.424379 0.000000 21 C 3.505459 4.151580 6.832416 4.226516 4.784651 22 C 6.653261 7.278614 1.367481 8.008316 8.548308 23 C 2.365041 2.384272 8.633716 1.386027 1.385010 24 C 7.897796 7.767528 1.475717 9.251493 9.140423 25 C 4.677875 4.178473 7.308241 5.290113 4.840814 26 C 9.121701 9.132129 2.510230 10.487114 10.499422 27 C 8.069253 7.525566 2.483457 9.376074 8.903931 28 C 10.310118 10.120151 3.780602 11.668324 11.500416 29 C 9.387503 8.690672 3.763105 10.676169 10.057473 30 C 10.430781 9.924651 4.269821 11.755851 11.302151 31 C 11.778235 11.143852 5.705175 13.088326 12.510938 32 H 2.753043 3.846032 4.310335 3.981407 4.815976 33 H 4.137737 4.473031 3.612457 5.461309 5.725214 34 H 2.924311 4.162990 4.688519 4.204481 5.161151 35 H 4.571002 3.833112 4.107389 5.593223 4.990937 36 H 3.385785 3.000747 5.355826 4.171988 3.851588 37 H 4.564690 4.627177 4.322452 5.532274 5.581758 38 H 3.997815 2.877089 4.909833 5.046612 4.191045 39 H 3.350239 1.082998 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645637 1.082425 3.409624 41 H 3.838910 2.163361 8.900479 3.399471 1.083103 42 H 3.405929 4.636758 7.082396 4.054183 5.150489 43 H 7.570210 8.315711 2.212043 8.914938 9.572475 44 H 5.562441 4.717723 8.035630 6.057794 5.271252 45 H 9.260529 9.533790 2.740515 10.626419 10.873821 46 H 7.291202 6.553969 2.671806 8.555933 7.924046 47 H 11.250121 11.155543 4.655327 12.615950 12.533513 48 H 9.712329 8.761017 4.630357 10.947203 10.095589 21 22 23 24 25 21 C 0.000000 22 C 6.881850 0.000000 23 C 4.794187 8.841897 0.000000 24 C 7.834463 2.538386 9.781424 0.000000 25 C 2.090524 7.713344 5.337641 8.010214 0.000000 26 C 8.959448 3.032857 11.088839 1.400356 9.212451 27 C 7.902127 3.763369 9.718285 1.400137 7.715926 28 C 9.988428 4.412959 12.186721 2.421563 10.029660 29 C 9.048534 4.946554 10.948254 2.421653 8.669369 30 C 10.029666 5.208997 12.124600 2.794298 9.784469 31 C 11.260884 6.620428 13.396126 4.229675 10.863965 32 H 4.832243 4.221902 4.843589 5.693703 5.970231 33 H 3.240217 3.838539 6.111544 4.607107 3.883939 34 H 2.645194 4.510049 5.149851 5.945668 4.135849 35 H 6.341679 4.878598 5.739989 4.914664 6.512269 36 H 6.020850 5.792184 4.341082 6.411275 6.494998 37 H 6.910534 4.658440 5.957325 5.393490 7.551775 38 H 3.706819 5.654420 5.090473 5.583115 3.187857 39 H 4.603547 7.258904 3.369686 7.386750 4.193953 40 H 4.714016 8.513568 2.161183 9.971224 6.017692 41 H 5.591691 9.418313 2.143918 9.810265 5.318393 42 H 1.080340 6.927745 4.875663 8.203876 3.149902 43 H 7.620416 1.079855 9.811887 2.943066 8.517493 44 H 3.134653 8.551736 5.900616 8.601817 1.080361 45 H 9.176088 2.746001 11.343083 2.161946 9.653872 46 H 7.212852 4.024200 8.803129 2.146125 6.907927 47 H 10.888697 5.076792 13.182733 3.404427 10.992088 48 H 9.315807 5.884826 11.089145 3.404744 8.698451 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454007 2.454574 1.435377 32 H 6.804713 6.146845 8.074014 7.525288 8.390101 33 H 5.748025 4.814982 6.820891 6.052609 6.952338 34 H 7.011950 6.349703 8.218232 7.659118 8.504178 35 H 6.209188 4.755840 7.159632 5.936220 7.043521 36 H 7.668933 6.417783 8.736838 7.656003 8.732634 37 H 6.493947 5.651924 7.607685 6.898571 7.785628 38 H 6.942360 5.169731 7.782336 6.244741 7.480576 39 H 8.779727 6.966953 9.660047 8.039447 9.332357 40 H 11.148900 10.203322 12.378825 11.530643 12.554973 41 H 11.191974 9.446567 12.120313 10.521576 11.816812 42 H 9.260609 8.437814 10.372017 9.642061 10.546141 43 H 2.930856 4.299478 4.259550 5.300443 5.284322 44 H 9.807609 8.157133 10.517449 8.991307 10.145419 45 H 1.084345 3.401881 2.131998 3.872436 3.385285 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266233 3.314933 0.000000 34 H 9.868208 2.595279 1.778605 0.000000 35 H 8.292833 3.058508 4.276885 4.727824 0.000000 36 H 10.020039 2.493839 4.742102 4.532883 1.776047 37 H 9.104545 2.475471 4.896659 4.856701 1.774497 38 H 8.646922 4.034884 2.568287 3.478305 3.477088 39 H 10.482653 4.300032 4.508524 4.619395 3.513593 40 H 13.914128 4.513237 6.141342 4.679426 6.470472 41 H 12.962108 5.791012 6.572846 6.161527 5.545222 42 H 11.825744 4.755022 3.634085 2.541511 6.740136 43 H 6.624515 5.157613 4.669498 5.284415 5.936717 44 H 11.129572 6.907421 4.773930 5.187479 7.119739 45 H 4.583948 6.830192 6.005032 7.066008 6.642542 46 H 4.598456 5.585184 4.269211 5.814562 3.952158 47 H 2.675066 8.948881 7.736423 9.076861 8.160396 48 H 2.675714 8.056724 6.502767 8.162257 6.180762 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976527 4.813240 0.000000 39 H 3.139638 4.681512 2.399549 0.000000 40 H 4.982778 6.188903 6.023436 4.948184 0.000000 41 H 4.513143 6.280389 4.739060 2.495002 4.297511 42 H 6.247194 7.042451 4.523554 5.259644 4.309774 43 H 6.831118 5.625394 6.642824 8.316917 9.352761 44 H 7.182409 8.308147 3.712045 4.569630 6.816072 45 H 7.950395 6.657829 7.495636 9.291912 11.200505 46 H 5.623794 5.094775 4.210715 5.939505 9.435431 47 H 9.705782 8.494711 8.828918 10.721148 13.289262 48 H 7.925042 7.345182 6.299349 8.004455 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047981 0.000000 43 H 10.461518 7.598308 0.000000 44 H 5.549826 4.165655 9.358846 0.000000 45 H 11.635810 9.355196 2.296788 10.330663 0.000000 46 H 8.422882 7.817681 4.765064 7.319352 4.294303 47 H 13.173608 11.225744 4.717122 11.489961 2.455646 48 H 10.456963 10.003069 6.316392 8.897136 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4204391848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3783061818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000004 0.000005 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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3470 3240. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 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 0.000000299 -0.000002959 -0.000002041 2 9 0.000000260 -0.000002020 -0.000000269 3 9 -0.000000691 0.000001655 0.000000076 4 8 -0.000000458 0.000001462 0.000000267 5 7 -0.000000543 -0.000000721 0.000003113 6 7 -0.000000315 -0.000000441 -0.000001065 7 7 0.000000034 0.000000520 0.000003558 8 7 0.000000375 -0.000000898 0.000004516 9 7 -0.000000635 0.000001596 -0.000000178 10 6 0.000000027 0.000000148 0.000000436 11 6 0.000000228 -0.000000342 -0.000001428 12 6 0.000000367 -0.000001245 0.000000892 13 6 -0.000000276 0.000000425 0.000000300 14 6 -0.000000260 0.000001046 -0.000002630 15 6 0.000000294 -0.000000886 -0.000001862 16 6 0.000000688 -0.000000321 -0.000000354 17 6 -0.000000384 0.000002196 0.000000335 18 6 0.000000460 -0.000001128 -0.000001324 19 6 -0.000000707 -0.000000222 -0.000000604 20 6 -0.000000304 0.000002423 0.000000374 21 6 0.000000649 -0.000001797 0.000003523 22 6 0.000000442 -0.000002830 -0.000001864 23 6 0.000000465 0.000001216 0.000000908 24 6 0.000000066 -0.000000755 -0.000001333 25 6 -0.000000020 0.000000779 0.000004781 26 6 0.000000143 -0.000001325 -0.000001814 27 6 -0.000000195 0.000000752 -0.000000465 28 6 -0.000000108 -0.000000897 -0.000001527 29 6 -0.000000164 0.000001384 -0.000000204 30 6 -0.000000193 0.000000507 -0.000000643 31 6 0.000000475 0.000001506 -0.000000719 32 1 0.000000255 -0.000001331 -0.000001830 33 1 0.000000270 -0.000001234 0.000001445 34 1 0.000000255 -0.000002233 0.000000825 35 1 -0.000000362 0.000001843 -0.000002309 36 1 -0.000000322 0.000001471 -0.000002723 37 1 -0.000000119 0.000000546 -0.000003912 38 1 0.000000003 0.000001650 0.000001681 39 1 -0.000000370 0.000002956 0.000000673 40 1 0.000000313 -0.000001100 -0.000000214 41 1 -0.000000572 0.000003623 0.000000716 42 1 0.000000238 -0.000002481 0.000003150 43 1 0.000000590 -0.000003786 -0.000001953 44 1 -0.000000180 0.000001424 0.000005649 45 1 0.000000390 -0.000002684 -0.000002038 46 1 -0.000000259 0.000001475 -0.000000356 47 1 0.000000242 -0.000001556 -0.000001662 48 1 -0.000000390 0.000002591 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000131 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= 5.55D-11 DEPred=-5.18D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00211 0.00303 0.00319 0.00485 0.00602 Eigenvalues --- 0.00800 0.00964 0.01179 0.01485 0.01512 Eigenvalues --- 0.01714 0.01847 0.01946 0.02098 0.02102 Eigenvalues --- 0.02150 0.02165 0.02189 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02218 0.02249 0.02254 Eigenvalues --- 0.02262 0.02277 0.02287 0.02320 0.02472 Eigenvalues --- 0.02514 0.02669 0.02793 0.03280 0.03889 Eigenvalues --- 0.04926 0.05106 0.05284 0.05558 0.05618 Eigenvalues --- 0.05688 0.05942 0.06460 0.06494 0.06921 Eigenvalues --- 0.07632 0.08276 0.08311 0.09304 0.12386 Eigenvalues --- 0.14361 0.15058 0.15667 0.15904 0.15957 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16144 0.16320 0.17045 Eigenvalues --- 0.17630 0.19267 0.20011 0.21912 0.22150 Eigenvalues --- 0.22714 0.22920 0.23348 0.23963 0.24016 Eigenvalues --- 0.24228 0.24779 0.24818 0.24976 0.25112 Eigenvalues --- 0.25283 0.25766 0.25905 0.26555 0.27367 Eigenvalues --- 0.28091 0.29000 0.29575 0.30435 0.31763 Eigenvalues --- 0.32386 0.32811 0.33386 0.34507 0.34527 Eigenvalues --- 0.34557 0.34665 0.34732 0.34876 0.35050 Eigenvalues --- 0.35465 0.35487 0.35534 0.35588 0.35648 Eigenvalues --- 0.35701 0.35732 0.36001 0.36055 0.36256 Eigenvalues --- 0.36333 0.40192 0.41505 0.42036 0.42627 Eigenvalues --- 0.42798 0.43468 0.44275 0.45708 0.46385 Eigenvalues --- 0.46784 0.46853 0.47332 0.47748 0.47804 Eigenvalues --- 0.48087 0.49124 0.49785 0.49965 0.51887 Eigenvalues --- 0.52547 0.53641 0.54887 0.56322 0.61038 Eigenvalues --- 0.64651 0.65297 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.55609761D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56798 0.43202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.424651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760040 -1.707134 2.595514 2 9 0 -3.549902 -0.986236 1.770205 3 9 0 -6.992737 -0.953900 -1.394671 4 8 0 -0.814904 0.232474 -1.269226 5 7 0 -2.113596 2.018080 0.699668 6 7 0 1.554230 -1.055089 0.250577 7 7 0 -1.845303 2.724881 -0.422807 8 7 0 -3.653234 3.571444 0.626080 9 7 0 8.627943 0.999034 -1.668073 10 6 0 -1.513029 -0.224063 -0.137173 11 6 0 -0.879504 -1.583712 0.285853 12 6 0 -1.361779 0.816086 1.000581 13 6 0 -2.998515 -0.432734 -0.467578 14 6 0 -0.817891 -2.562560 -0.891203 15 6 0 0.487905 -1.412404 0.896631 16 6 0 -3.943214 -0.798705 0.489567 17 6 0 -3.470738 -0.253390 -1.767726 18 6 0 2.656779 -0.986631 1.076197 19 6 0 -5.286719 -0.979856 0.211892 20 6 0 -4.810257 -0.424946 -2.099529 21 6 0 -3.197481 2.528929 1.301376 22 6 0 2.414567 -1.304204 2.384052 23 6 0 -5.696309 -0.785229 -1.097850 24 6 0 3.951396 -0.574440 0.500171 25 6 0 -2.795517 3.643937 -0.420680 26 6 0 5.149792 -0.724823 1.208853 27 6 0 3.986531 -0.017648 -0.784014 28 6 0 6.354425 -0.319829 0.656989 29 6 0 5.185957 0.388830 -1.347090 30 6 0 6.375607 0.240351 -0.625626 31 6 0 7.621251 0.659720 -1.202524 32 1 0 -1.532491 -2.000853 1.057455 33 1 0 -0.306851 1.078875 1.099828 34 1 0 -1.726885 0.428187 1.950444 35 1 0 -0.157117 -2.177663 -1.668633 36 1 0 -1.813188 -2.713649 -1.315803 37 1 0 -0.436483 -3.528712 -0.552631 38 1 0 -1.008384 1.180243 -1.368703 39 1 0 -2.756869 0.021739 -2.534264 40 1 0 -5.984100 -1.260569 0.990676 41 1 0 -5.164524 -0.283316 -3.113209 42 1 0 -3.605899 2.119130 2.213732 43 1 0 3.099172 -1.311063 3.219131 44 1 0 -2.864393 4.390466 -1.198581 45 1 0 5.150995 -1.172892 2.196293 46 1 0 3.059626 0.093933 -1.333916 47 1 0 7.278038 -0.440949 1.211334 48 1 0 5.205158 0.821675 -2.340819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602036 4.266568 6.291966 0.000000 5 N 5.072400 3.497847 6.084812 2.958298 0.000000 6 N 2.560201 5.325990 8.704466 3.095225 4.806142 7 N 5.961613 4.635444 6.401096 2.826701 1.353329 8 N 7.156748 4.700228 5.976157 4.774622 2.188342 9 N 9.349086 12.808706 15.744661 9.482302 11.046507 10 C 3.851483 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371220 2.391856 3.829769 12 C 3.662317 2.937442 6.370069 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126956 6.400780 2.820483 5.019161 15 C 1.745602 4.153147 7.837110 3.015604 4.309852 16 C 5.232672 1.352736 3.588040 3.734034 3.365401 17 C 6.249057 3.613902 3.610313 2.745545 3.617933 18 C 2.534771 6.245361 9.960894 4.363463 5.650358 19 C 6.540174 2.333433 2.343548 4.864214 4.392522 20 C 7.397002 4.108330 2.353686 4.133333 4.590844 21 C 5.939781 3.563760 5.814012 4.190271 1.340830 22 C 1.715963 6.004398 10.143906 5.112465 5.863359 23 C 7.495017 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619188 11.113436 5.147766 6.598870 25 C 7.097421 5.177603 6.301224 4.034965 2.088925 26 C 4.707195 8.721704 12.420621 6.529540 7.780719 27 C 4.968483 8.016235 11.036023 4.832367 6.599777 28 C 6.081088 9.988945 13.518805 7.444100 8.784931 29 C 6.286965 9.376756 12.252583 6.003403 7.754170 30 C 6.760402 10.283980 13.443597 7.219262 8.774013 31 C 8.191661 11.676512 14.704058 8.447230 10.011529 32 H 2.776255 2.367996 6.076456 3.303956 4.076459 33 H 3.337242 3.902751 7.419958 2.566501 2.075226 34 H 3.340735 2.314404 6.389770 3.352057 2.059550 35 H 4.386972 4.975549 6.949701 2.530014 5.200088 36 H 4.788839 3.939997 5.470892 3.111010 5.151857 37 H 3.828920 4.642535 7.093882 3.847497 5.928563 38 H 5.213375 4.583196 6.353560 0.972417 2.490306 39 H 6.455406 4.491476 4.493675 2.327221 3.854541 40 H 6.946823 2.570650 2.607926 5.835830 5.080849 41 H 8.349685 5.191227 2.597194 4.752421 5.398390 42 H 5.817859 3.137380 5.825356 4.845629 2.128278 43 H 2.453021 6.812862 11.102313 6.152060 6.678610 44 H 8.044402 6.180011 6.756029 4.636194 3.129739 45 H 4.441315 8.713323 12.665433 7.041081 8.074433 46 H 4.896157 7.381611 10.107010 3.877546 5.882179 47 H 6.782586 10.856056 14.515833 8.491313 9.721699 48 H 7.107835 9.839722 12.362706 6.143014 8.014993 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611705 10.687287 12.755694 0.000000 10 C 3.201412 2.981319 4.423675 10.328550 0.000000 11 C 2.490732 4.472017 5.863870 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341650 1.548958 13 C 4.650866 3.361910 4.202164 11.775638 1.536026 14 C 3.033660 5.406663 6.925844 10.124834 2.553497 15 C 1.296962 4.929696 6.485443 8.868650 2.546496 16 C 5.508607 4.201110 4.381886 12.881043 2.574649 17 C 5.474174 3.649787 4.515857 12.163740 2.547977 18 C 1.379111 6.024207 7.797110 6.865033 4.409204 19 C 6.841472 5.096201 4.853262 14.179848 3.864428 20 C 6.813720 4.639370 4.973809 13.520321 3.842252 21 C 6.043850 2.199906 1.323092 12.288159 3.533520 22 C 2.313861 6.500652 7.980014 7.767281 4.790542 23 C 7.379797 5.254218 5.111427 14.446208 4.328699 24 C 2.457585 6.733433 8.662252 5.389545 5.512614 25 C 6.438303 1.321959 1.355227 11.791816 4.084920 26 C 3.735697 7.968320 9.812787 4.831762 6.815844 27 C 2.839499 6.454628 8.557801 4.833001 5.541316 28 C 4.873156 8.813158 10.737607 3.509159 7.908015 29 C 4.222189 7.466596 9.599674 3.510362 6.834907 30 C 5.068686 8.590540 10.641457 2.595248 7.917377 31 C 6.469993 9.720518 11.787109 1.159870 9.238567 32 H 3.327667 4.962015 5.977803 10.939023 2.141144 33 H 2.956122 2.719299 4.199478 9.354047 2.163951 34 H 3.981881 3.304716 3.917247 10.983715 2.197569 35 H 2.805753 5.332635 7.109204 9.341771 2.828502 36 H 4.067417 5.511451 6.830745 11.087170 2.770795 37 H 3.275193 6.411634 7.883468 10.193552 3.500324 38 H 3.766400 1.995260 4.085613 9.642678 1.934789 39 H 5.244090 3.549110 4.836491 11.459465 2.711752 40 H 7.577360 5.917042 5.377194 15.022867 4.726188 41 H 7.553301 5.225395 5.579019 13.927131 4.711021 42 H 6.368405 3.227688 2.152230 12.883707 3.923953 43 H 3.356289 7.348495 8.726842 7.732310 5.806784 44 H 7.160892 2.101082 2.149991 11.991498 4.924089 45 H 4.091015 8.426179 10.123672 5.633804 7.124223 46 H 2.469228 5.640065 7.810068 5.651285 4.737351 47 H 5.836283 9.794297 11.659097 3.490957 8.896538 48 H 4.854570 7.550494 9.738318 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845173 4.491898 17 C 3.563908 3.640743 1.394828 3.624659 4.910495 18 C 3.672389 4.405033 5.888326 4.292732 2.217553 19 C 4.449006 4.387777 2.448857 4.867462 5.831144 20 C 4.741688 4.800296 2.438388 4.687049 6.166244 21 C 4.828884 2.528658 3.455464 6.032670 5.411099 22 C 3.915542 4.546472 6.180025 4.770696 2.436423 23 C 5.074822 5.075014 2.792775 5.196207 6.528078 24 C 4.939854 5.514871 7.018395 5.351135 3.585406 25 C 5.612363 3.474526 4.081992 6.530927 6.171122 26 C 6.159710 6.694649 8.324100 6.587925 4.722652 27 C 5.222592 5.699501 7.004520 5.437880 4.124355 28 C 7.352882 7.806930 9.420981 7.672605 5.972203 29 C 6.583862 6.969000 8.272490 6.705575 5.509122 30 C 7.536222 7.927368 9.399584 7.724847 6.301897 31 C 8.916899 9.250565 10.701075 9.038757 7.719117 32 H 1.093512 2.822680 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181557 2.622861 34 H 2.745297 1.089039 2.864447 4.224428 3.066527 35 H 2.166711 4.187893 3.544129 1.090488 2.753590 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163873 4.705944 4.019493 1.092498 2.726466 38 H 3.223912 2.423016 2.715574 3.777945 3.753989 39 H 3.749004 3.882318 2.129819 3.624622 4.935217 40 H 5.163148 5.067390 3.424257 5.650341 6.474468 41 H 5.621926 5.709013 3.422469 5.387530 7.021653 42 H 4.986080 2.864565 3.751047 6.271510 5.564685 43 H 4.950588 5.417269 7.179489 5.814162 3.496140 44 H 6.467932 4.457619 4.880125 7.254463 7.021476 45 H 6.339201 6.913898 8.605727 6.862318 4.846741 46 H 4.577651 5.051753 6.142393 4.721026 3.722652 47 H 8.289024 8.733327 10.412797 8.629367 6.866489 48 H 7.050418 7.368151 8.507809 7.059146 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505467 4.151548 6.832440 4.226519 4.784618 22 C 6.653269 7.278619 1.367481 8.008326 8.548314 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767529 1.475717 9.251499 9.140424 25 C 4.677909 4.178471 7.308238 5.290151 4.840818 26 C 9.121710 9.132130 2.510230 10.487122 10.499423 27 C 8.069258 7.525565 2.483456 9.376078 8.903929 28 C 10.310127 10.120152 3.780601 11.668332 11.500415 29 C 9.387509 8.690670 3.763104 10.676173 10.057469 30 C 10.430790 9.924650 4.269821 11.755858 11.302149 31 C 11.778244 11.143852 5.705175 13.088333 12.510935 32 H 2.753043 3.846047 4.310334 3.981412 4.815992 33 H 4.137737 4.473028 3.612475 5.461308 5.725210 34 H 2.924302 4.162975 4.688553 4.204469 5.161133 35 H 4.570983 3.833110 4.107391 5.593204 4.990931 36 H 3.385762 3.000764 5.355825 4.171967 3.851598 37 H 4.564678 4.627191 4.322444 5.532265 5.581770 38 H 3.997829 2.877101 4.909816 5.046628 4.191059 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405920 4.636716 7.082434 4.054163 5.150439 43 H 7.570220 8.315716 2.212043 8.914951 9.572482 44 H 5.562482 4.717730 8.035617 6.057843 5.271270 45 H 9.260538 9.533793 2.740515 10.626428 10.873824 46 H 7.291205 6.553967 2.671806 8.555935 7.924043 47 H 11.250131 11.155544 4.655327 12.615959 12.533513 48 H 9.712334 8.761014 4.630357 10.947206 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881874 0.000000 23 C 4.794170 8.841905 0.000000 24 C 7.834492 2.538386 9.781427 0.000000 25 C 2.090525 7.713339 5.337665 8.010213 0.000000 26 C 8.959488 3.032858 11.088842 1.400356 9.212457 27 C 7.902148 3.763369 9.718285 1.400137 7.715918 28 C 9.988472 4.412961 12.186724 2.421563 10.029668 29 C 9.048560 4.946553 10.948253 2.421653 8.669365 30 C 10.029703 5.208998 12.124602 2.794299 9.784473 31 C 11.260924 6.620429 13.396127 4.229676 10.863972 32 H 4.832248 4.221901 4.843600 5.693701 5.970241 33 H 3.240219 3.838543 6.111541 4.607137 3.883934 34 H 2.645196 4.510080 5.149835 5.945706 4.135850 35 H 6.341670 4.878601 5.739975 4.914664 6.512264 36 H 6.020840 5.792183 4.341075 6.411272 6.495008 37 H 6.910533 4.658437 5.957326 5.393477 7.551778 38 H 3.706807 5.654400 5.090489 5.583101 3.187850 39 H 4.603506 7.258906 3.369686 7.386748 4.193930 40 H 4.714030 8.513577 2.161183 9.971231 6.017738 41 H 5.591649 9.418318 2.143918 9.810264 5.318386 42 H 1.080340 6.927787 4.875622 8.203920 3.149902 43 H 7.620444 1.079855 9.811896 2.943066 8.517488 44 H 3.134654 8.551722 5.900654 8.601804 1.080361 45 H 9.176132 2.746003 11.343089 2.161946 9.653882 46 H 7.212861 4.024199 8.803127 2.146125 6.907911 47 H 10.888746 5.076793 13.182736 3.404427 10.992101 48 H 9.315827 5.884825 11.089143 3.404744 8.698442 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146846 8.074011 7.525288 8.390100 33 H 5.748057 4.815014 6.820929 6.052645 6.952379 34 H 7.011995 6.349737 8.218280 7.659156 8.504222 35 H 6.209183 4.755843 7.159627 5.936221 7.043518 36 H 7.668925 6.417786 8.736830 7.656004 8.732631 37 H 6.493927 5.651917 7.607663 6.898560 7.785611 38 H 6.942348 5.169717 7.782326 6.244731 7.480567 39 H 8.779725 6.966949 9.660044 8.039442 9.332353 40 H 11.148909 10.203326 12.378834 11.530648 12.554981 41 H 11.191973 9.446563 12.120310 10.521570 11.816807 42 H 9.260668 8.437849 10.372079 9.642102 10.546195 43 H 2.930859 4.299476 4.259552 5.300441 5.284323 44 H 9.807603 8.157114 10.517444 8.991290 10.145410 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314923 0.000000 34 H 9.868255 2.595275 1.778606 0.000000 35 H 8.292829 3.058508 4.276897 4.727827 0.000000 36 H 10.020035 2.493837 4.742106 4.532875 1.776046 37 H 9.104526 2.475473 4.896661 4.856704 1.774496 38 H 8.646915 4.034885 2.568282 3.478300 3.477089 39 H 10.482649 4.300049 4.508520 4.619380 3.513602 40 H 13.914136 4.513236 6.141341 4.679415 6.470449 41 H 12.962101 5.791031 6.572841 6.161509 5.545221 42 H 11.825801 4.755025 3.634092 2.541516 6.740125 43 H 6.624516 5.157611 4.669501 5.284447 5.936721 44 H 11.129564 6.907433 4.773923 5.187480 7.119735 45 H 4.583949 6.830187 6.005062 7.066054 6.642535 46 H 4.598456 5.585188 4.269238 5.814588 3.952167 47 H 2.675067 8.948877 7.736462 9.076911 8.160388 48 H 2.675714 8.056726 6.502803 8.162290 6.180765 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976544 4.813242 0.000000 39 H 3.139670 4.681534 2.399555 0.000000 40 H 4.982749 6.188887 6.023453 4.948185 0.000000 41 H 4.513163 6.280408 4.739073 2.495003 4.297512 42 H 6.247175 7.042449 4.523542 5.259598 4.309765 43 H 6.831117 5.625390 6.642803 8.316918 9.352774 44 H 7.182425 8.308152 3.712041 4.569615 6.816130 45 H 7.950384 6.657806 7.495624 9.291912 11.200515 46 H 5.623804 5.094776 4.210699 5.939501 9.435432 47 H 9.705771 8.494686 8.828909 10.721145 13.289272 48 H 7.925046 7.345174 6.299340 8.004449 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047923 0.000000 43 H 10.461523 7.598357 0.000000 44 H 5.549833 4.165655 9.358831 0.000000 45 H 11.635811 9.355260 2.296795 10.330662 0.000000 46 H 8.422877 7.817701 4.765062 7.319325 4.294304 47 H 13.173606 11.225813 4.717125 11.489960 2.455646 48 H 10.456954 10.003102 6.316390 8.897114 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194403001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773073276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1451 420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000412 -0.000003041 -0.000001991 2 9 0.000000293 -0.000001966 -0.000000421 3 9 -0.000000227 0.000001667 0.000000264 4 8 -0.000000171 0.000001419 0.000000483 5 7 0.000000172 -0.000000756 0.000002854 6 7 0.000000160 -0.000000270 -0.000001346 7 7 -0.000000018 0.000000575 0.000003120 8 7 0.000000308 -0.000000845 0.000004932 9 7 -0.000000350 0.000001755 -0.000000207 10 6 0.000000043 0.000000140 0.000000019 11 6 0.000000025 -0.000000344 -0.000001544 12 6 0.000000275 -0.000001294 0.000001276 13 6 -0.000000046 0.000000621 0.000000035 14 6 -0.000000186 0.000000959 -0.000002708 15 6 0.000000143 -0.000001076 -0.000001528 16 6 0.000000020 -0.000000570 0.000000134 17 6 -0.000000383 0.000002017 0.000000307 18 6 0.000000135 -0.000001291 -0.000001528 19 6 0.000000007 -0.000000150 -0.000000045 20 6 -0.000000354 0.000002404 0.000000506 21 6 -0.000000021 -0.000001182 0.000003666 22 6 0.000000425 -0.000002790 -0.000001842 23 6 -0.000000212 0.000001363 0.000000051 24 6 0.000000093 -0.000000673 -0.000001229 25 6 -0.000000017 0.000000357 0.000004873 26 6 0.000000154 -0.000001468 -0.000001633 27 6 -0.000000148 0.000000775 -0.000000625 28 6 0.000000057 -0.000000940 -0.000001153 29 6 -0.000000385 0.000001419 -0.000000424 30 6 -0.000000217 0.000000590 -0.000000748 31 6 0.000000137 0.000001322 -0.000000658 32 1 0.000000140 -0.000001199 -0.000001886 33 1 0.000000263 -0.000001261 0.000001385 34 1 0.000000314 -0.000002260 0.000000957 35 1 -0.000000313 0.000001892 -0.000002348 36 1 -0.000000269 0.000001512 -0.000002672 37 1 -0.000000157 0.000000616 -0.000003838 38 1 -0.000000254 0.000001575 0.000001655 39 1 -0.000000413 0.000002849 0.000000636 40 1 0.000000152 -0.000001040 -0.000000260 41 1 -0.000000538 0.000003564 0.000000711 42 1 0.000000484 -0.000002460 0.000003164 43 1 0.000000548 -0.000003758 -0.000001946 44 1 -0.000000150 0.000001331 0.000005613 45 1 0.000000385 -0.000002593 -0.000002160 46 1 -0.000000199 0.000001427 -0.000000330 47 1 0.000000258 -0.000001494 -0.000001666 48 1 -0.000000375 0.000002572 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001543 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 0.000000083 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= -8.37D-11 DEPred=-4.42D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00202 0.00281 0.00307 0.00438 0.00631 Eigenvalues --- 0.00801 0.00967 0.01171 0.01488 0.01519 Eigenvalues --- 0.01742 0.01880 0.01944 0.02101 0.02103 Eigenvalues --- 0.02150 0.02165 0.02191 0.02200 0.02209 Eigenvalues --- 0.02212 0.02218 0.02228 0.02250 0.02256 Eigenvalues --- 0.02270 0.02277 0.02288 0.02330 0.02470 Eigenvalues --- 0.02514 0.02724 0.02784 0.03274 0.03906 Eigenvalues --- 0.04942 0.05126 0.05288 0.05570 0.05619 Eigenvalues --- 0.05689 0.05933 0.06436 0.06487 0.06798 Eigenvalues --- 0.07713 0.08282 0.08412 0.09313 0.12291 Eigenvalues --- 0.14605 0.15189 0.15893 0.15929 0.15976 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16016 Eigenvalues --- 0.16021 0.16089 0.16139 0.16334 0.17061 Eigenvalues --- 0.17999 0.19329 0.20152 0.21965 0.22159 Eigenvalues --- 0.22749 0.22967 0.23374 0.23988 0.24110 Eigenvalues --- 0.24260 0.24786 0.24922 0.24973 0.25166 Eigenvalues --- 0.25299 0.25810 0.25902 0.26632 0.27371 Eigenvalues --- 0.28292 0.28943 0.29585 0.30822 0.31831 Eigenvalues --- 0.32434 0.32700 0.33289 0.34513 0.34554 Eigenvalues --- 0.34588 0.34697 0.34857 0.34895 0.35057 Eigenvalues --- 0.35470 0.35488 0.35567 0.35586 0.35652 Eigenvalues --- 0.35707 0.35740 0.36014 0.36059 0.36267 Eigenvalues --- 0.36307 0.40411 0.41511 0.42071 0.42651 Eigenvalues --- 0.43026 0.43476 0.44580 0.45798 0.46359 Eigenvalues --- 0.46799 0.46867 0.47380 0.47748 0.47821 Eigenvalues --- 0.48161 0.49149 0.49841 0.49974 0.52074 Eigenvalues --- 0.52522 0.53672 0.54819 0.56429 0.61182 Eigenvalues --- 0.64797 0.65161 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.43561009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55411 0.44589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 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D116 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.955283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760039 -1.707144 2.595508 2 9 0 -3.549901 -0.986219 1.770207 3 9 0 -6.992738 -0.953891 -1.394666 4 8 0 -0.814904 0.232474 -1.269231 5 7 0 -2.113593 2.018078 0.699670 6 7 0 1.554230 -1.055091 0.250574 7 7 0 -1.845310 2.724879 -0.422808 8 7 0 -3.653237 3.571437 0.626092 9 7 0 8.627943 0.999043 -1.668065 10 6 0 -1.513028 -0.224062 -0.137176 11 6 0 -0.879504 -1.583713 0.285847 12 6 0 -1.361772 0.816085 1.000578 13 6 0 -2.998514 -0.432731 -0.467579 14 6 0 -0.817892 -2.562560 -0.891210 15 6 0 0.487904 -1.412408 0.896627 16 6 0 -3.943214 -0.798694 0.489569 17 6 0 -3.470737 -0.253394 -1.767728 18 6 0 2.656778 -0.986636 1.076195 19 6 0 -5.286719 -0.979842 0.211896 20 6 0 -4.810257 -0.424948 -2.099529 21 6 0 -3.197475 2.528925 1.301385 22 6 0 2.414566 -1.304213 2.384049 23 6 0 -5.696310 -0.785222 -1.097847 24 6 0 3.951396 -0.574442 0.500171 25 6 0 -2.795527 3.643932 -0.420674 26 6 0 5.149789 -0.724810 1.208860 27 6 0 3.986534 -0.017663 -0.784020 28 6 0 6.354422 -0.319814 0.656998 29 6 0 5.185960 0.388817 -1.347093 30 6 0 6.375607 0.240354 -0.625623 31 6 0 7.621251 0.659726 -1.202519 32 1 0 -1.532492 -2.000854 1.057449 33 1 0 -0.306844 1.078875 1.099819 34 1 0 -1.726872 0.428185 1.950443 35 1 0 -0.157116 -2.177664 -1.668638 36 1 0 -1.813189 -2.713645 -1.315812 37 1 0 -0.436488 -3.528714 -0.552639 38 1 0 -1.008387 1.180242 -1.368709 39 1 0 -2.756868 0.021728 -2.534268 40 1 0 -5.984100 -1.260548 0.990682 41 1 0 -5.164525 -0.283324 -3.113210 42 1 0 -3.605884 2.119126 2.213746 43 1 0 3.099170 -1.311075 3.219128 44 1 0 -2.864412 4.390460 -1.198577 45 1 0 5.150991 -1.172868 2.196305 46 1 0 3.059631 0.093907 -1.333927 47 1 0 7.278034 -0.440922 1.211349 48 1 0 5.205163 0.821652 -2.340827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751825 4.676601 0.000000 4 O 4.602040 4.266567 6.291966 0.000000 5 N 5.072400 3.497832 6.084809 2.958301 0.000000 6 N 2.560201 5.325991 8.704466 3.095227 4.806141 7 N 5.961619 4.635427 6.401084 2.826703 1.353329 8 N 7.156746 4.700203 5.976147 4.774626 2.188342 9 N 9.349087 12.808702 15.744662 9.482303 11.046502 10 C 3.851484 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113092 6.371219 2.391856 3.829769 12 C 3.662317 2.937437 6.370070 2.406595 1.449334 13 C 5.013317 2.370245 4.133392 2.419358 2.855174 14 C 3.921582 4.126967 6.400782 2.820483 5.019162 15 C 1.745602 4.153149 7.837109 3.015607 4.309851 16 C 5.232671 1.352736 3.588040 3.734034 3.365392 17 C 6.249055 3.613902 3.610313 2.745545 3.617938 18 C 2.534771 6.245360 9.960894 4.363465 5.650356 19 C 6.540172 2.333433 2.343548 4.864214 4.392514 20 C 7.396999 4.108330 2.353686 4.133333 4.590848 21 C 5.939777 3.563739 5.814011 4.190274 1.340830 22 C 1.715963 6.004397 10.143904 5.112469 5.863359 23 C 7.495015 3.587925 1.340626 4.989308 4.891361 24 C 3.982237 7.619186 11.113436 5.147768 6.598867 25 C 7.097424 5.177580 6.301208 4.034967 2.088925 26 C 4.707195 8.721700 12.420620 6.529540 7.780709 27 C 4.968483 8.016235 11.036024 4.832371 6.599782 28 C 6.081088 9.988941 13.518805 7.444100 8.784921 29 C 6.286966 9.376756 12.252584 6.003405 7.754174 30 C 6.760403 10.283977 13.443598 7.219262 8.774009 31 C 8.191661 11.676509 14.704059 8.447231 10.011525 32 H 2.776255 2.368005 6.076454 3.303956 4.076457 33 H 3.337249 3.902749 7.419958 2.566499 2.075226 34 H 3.340728 2.314402 6.389776 3.352056 2.059550 35 H 4.386970 4.975559 6.949706 2.530016 5.200090 36 H 4.788839 3.940010 5.470894 3.111007 5.151856 37 H 3.828919 4.642546 7.093881 3.847497 5.928563 38 H 5.213381 4.583191 6.353555 0.972417 2.490309 39 H 6.455404 4.491476 4.493675 2.327221 3.854551 40 H 6.946821 2.570651 2.607926 5.835830 5.080837 41 H 8.349682 5.191227 2.597195 4.752421 5.398397 42 H 5.817849 3.137360 5.825363 4.845632 2.128279 43 H 2.453020 6.812859 11.102311 6.152064 6.678610 44 H 8.044407 6.179987 6.756006 4.636196 3.129738 45 H 4.441314 8.713318 12.665432 7.041081 8.074418 46 H 4.896159 7.381614 10.107012 3.877552 5.882193 47 H 6.782586 10.856050 14.515832 8.491312 9.721685 48 H 7.107836 9.839722 12.362708 6.143017 8.015001 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611705 10.687292 12.755694 0.000000 10 C 3.201411 2.981317 4.423674 10.328548 0.000000 11 C 2.490733 4.472017 5.863867 10.043901 1.558509 12 C 3.544979 2.429677 3.603195 10.341641 1.548958 13 C 4.650866 3.361902 4.202159 11.775638 1.536026 14 C 3.033661 5.406662 6.925843 10.124837 2.553498 15 C 1.296962 4.929700 6.485441 8.868651 2.546496 16 C 5.508607 4.201095 4.381869 12.881042 2.574649 17 C 5.474173 3.649785 4.515862 12.163741 2.547977 18 C 1.379111 6.024214 7.797109 6.865034 4.409203 19 C 6.841473 5.096185 4.853243 14.179847 3.864428 20 C 6.813719 4.639365 4.973811 13.520323 3.842252 21 C 6.043847 2.199907 1.323091 12.288152 3.533520 22 C 2.313861 6.500659 7.980013 7.767282 4.790542 23 C 7.379797 5.254206 5.111417 14.446209 4.328699 24 C 2.457585 6.733440 8.662252 5.389545 5.512613 25 C 6.438307 1.321959 1.355227 11.791823 4.084918 26 C 3.735698 7.968319 9.812778 4.831762 6.815841 27 C 2.839497 6.454643 8.557812 4.833002 5.541316 28 C 4.873157 8.813157 10.737599 3.509159 7.908012 29 C 4.222188 7.466609 9.599684 3.510363 6.834907 30 C 5.068686 8.590546 10.641457 2.595248 7.917375 31 C 6.469993 9.720524 11.787109 1.159870 9.238565 32 H 3.327667 4.962012 5.977797 10.939024 2.141144 33 H 2.956117 2.719301 4.199479 9.354035 2.163951 34 H 3.981871 3.304716 3.917246 10.983700 2.197569 35 H 2.805754 5.332637 7.109206 9.341773 2.828504 36 H 4.067417 5.511446 6.830741 11.087172 2.770795 37 H 3.275197 6.411634 7.883465 10.193560 3.500324 38 H 3.766405 1.995263 4.085618 9.642682 1.934788 39 H 5.244088 3.549116 4.836505 11.459467 2.711752 40 H 7.577361 5.917024 5.377168 15.022866 4.726189 41 H 7.553300 5.225393 5.579028 13.927135 4.711021 42 H 6.368397 3.227688 2.152230 12.883694 3.923954 43 H 3.356289 7.348504 8.726841 7.732311 5.806785 44 H 7.160898 2.101082 2.149990 11.991512 4.924086 45 H 4.091017 8.426174 10.123656 5.633804 7.124220 46 H 2.469225 5.640088 7.810088 5.651285 4.737354 47 H 5.836284 9.794292 11.659083 3.490957 8.896534 48 H 4.854568 7.550512 9.738335 3.492779 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897980 3.869875 2.494858 0.000000 16 C 3.169239 3.087472 1.393743 3.845180 4.491898 17 C 3.563904 3.640747 1.394828 3.624654 4.910493 18 C 3.672389 4.405028 5.888326 4.292733 2.217553 19 C 4.449008 4.387776 2.448857 4.867469 5.831144 20 C 4.741685 4.800299 2.438388 4.687045 6.166242 21 C 4.828882 2.528658 3.455463 6.032670 5.411096 22 C 3.915542 4.546470 6.180024 4.770696 2.436423 23 C 5.074822 5.075016 2.792774 5.196209 6.528077 24 C 4.939854 5.514864 7.018395 5.351136 3.585406 25 C 5.612361 3.474526 4.081983 6.530925 6.171125 26 C 6.159711 6.694638 8.324098 6.587932 4.722653 27 C 5.222591 5.699500 7.004521 5.437876 4.124354 28 C 7.352883 7.806918 9.420979 7.672611 5.972204 29 C 6.583861 6.968997 8.272490 6.705572 5.509121 30 C 7.536222 7.927360 9.399584 7.724849 6.301897 31 C 8.916899 9.250556 10.701075 9.038760 7.719118 32 H 1.093512 2.822681 2.633237 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181557 2.622862 34 H 2.745295 1.089039 2.864450 4.224428 3.066520 35 H 2.166711 4.187893 3.544133 1.090488 2.753589 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726467 38 H 3.223913 2.423017 2.715570 3.777944 3.753993 39 H 3.748998 3.882323 2.129819 3.624612 4.935214 40 H 5.163151 5.067388 3.424257 5.650350 6.474469 41 H 5.621922 5.709017 3.422468 5.387524 7.021651 42 H 4.986077 2.864565 3.751050 6.271510 5.564678 43 H 4.950588 5.417267 7.179488 5.814161 3.496140 44 H 6.467930 4.457618 4.880114 7.254460 7.021479 45 H 6.339204 6.913883 8.605725 6.862329 4.846743 46 H 4.577648 5.051758 6.142395 4.721016 3.722651 47 H 8.289026 8.733312 10.412795 8.629375 6.866490 48 H 7.050416 7.368151 8.507811 7.059141 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505456 4.151557 6.832435 4.226508 4.784626 22 C 6.653267 7.278617 1.367481 8.008324 8.548312 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767529 1.475717 9.251498 9.140424 25 C 4.677890 4.178470 7.308243 5.290129 4.840813 26 C 9.121707 9.132130 2.510230 10.487120 10.499423 27 C 8.069259 7.525566 2.483457 9.376079 8.903930 28 C 10.310125 10.120152 3.780602 11.668330 11.500416 29 C 9.387509 8.690672 3.763105 10.676174 10.057471 30 C 10.430789 9.924651 4.269822 11.755857 11.302150 31 C 11.778243 11.143853 5.705176 13.088332 12.510936 32 H 2.753045 3.846042 4.310334 3.981412 4.815987 33 H 4.137736 4.473029 3.612472 5.461308 5.725211 34 H 2.924304 4.162981 4.688541 4.204473 5.161140 35 H 4.570991 3.833109 4.107391 5.593212 4.990932 36 H 3.385771 3.000755 5.355826 4.171975 3.851592 37 H 4.564683 4.627184 4.322448 5.532269 5.581764 38 H 3.997824 2.877098 4.909822 5.046623 4.191055 39 H 3.350239 1.082998 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405914 4.636729 7.082424 4.054160 5.150453 43 H 7.570218 8.315715 2.212043 8.914948 9.572480 44 H 5.562461 4.717726 8.035626 6.057817 5.271259 45 H 9.260535 9.533792 2.740515 10.626425 10.873823 46 H 7.291208 6.553969 2.671807 8.555937 7.924045 47 H 11.250127 11.155543 4.655327 12.615956 12.533513 48 H 9.712335 8.761016 4.630357 10.947208 10.095586 21 22 23 24 25 21 C 0.000000 22 C 6.881868 0.000000 23 C 4.794169 8.841903 0.000000 24 C 7.834487 2.538387 9.781427 0.000000 25 C 2.090525 7.713345 5.337650 8.010219 0.000000 26 C 8.959474 3.032857 11.088842 1.400356 9.212456 27 C 7.902152 3.763370 9.718286 1.400137 7.715935 28 C 9.988458 4.412960 12.186723 2.421563 10.029668 29 C 9.048563 4.946554 10.948255 2.421653 8.669381 30 C 10.029697 5.208998 12.124602 2.794299 9.784481 31 C 11.260918 6.620430 13.396128 4.229676 10.863979 32 H 4.832243 4.221900 4.843598 5.693701 5.970236 33 H 3.240219 3.838545 6.111541 4.607129 3.883936 34 H 2.645195 4.510069 5.149841 5.945694 4.135849 35 H 6.341672 4.878600 5.739980 4.914664 6.512266 36 H 6.020840 5.792183 4.341077 6.411273 6.495002 37 H 6.910531 4.658438 5.957325 5.393482 7.551776 38 H 3.706812 5.654407 5.090484 5.583106 3.187853 39 H 4.603521 7.258904 3.369686 7.386748 4.193940 40 H 4.714014 8.513576 2.161183 9.971230 6.017712 41 H 5.591662 9.418316 2.143918 9.810264 5.318387 42 H 1.080340 6.927776 4.875629 8.203909 3.149902 43 H 7.620438 1.079855 9.811894 2.943067 8.517495 44 H 3.134654 8.551731 5.900633 8.601815 1.080361 45 H 9.176112 2.746001 11.343087 2.161946 9.653874 46 H 7.212875 4.024201 8.803129 2.146125 6.907937 47 H 10.888727 5.076792 13.182735 3.404427 10.992096 48 H 9.315837 5.884826 11.089145 3.404744 8.698465 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146845 8.074012 7.525287 8.390100 33 H 5.748045 4.815012 6.820916 6.052640 6.952368 34 H 7.011976 6.349730 8.218261 7.659148 8.504209 35 H 6.209189 4.755837 7.159631 5.936217 7.043519 36 H 7.668931 6.417781 8.736835 7.656000 8.732632 37 H 6.493939 5.651914 7.607675 6.898559 7.785617 38 H 6.942350 5.169727 7.782327 6.244738 7.480571 39 H 8.779724 6.966950 9.660044 8.039444 9.332354 40 H 11.148906 10.203327 12.378832 11.530648 12.554980 41 H 11.191974 9.446564 12.120311 10.521572 11.816809 42 H 9.260647 8.437848 10.372058 9.642099 10.546183 43 H 2.930857 4.299479 4.259551 5.300444 5.284324 44 H 9.807607 8.157135 10.517449 8.991312 10.145423 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266265 3.314927 0.000000 34 H 9.868241 2.595275 1.778606 0.000000 35 H 8.292831 3.058508 4.276894 4.727825 0.000000 36 H 10.020036 2.493838 4.742105 4.532876 1.776046 37 H 9.104533 2.475472 4.896662 4.856702 1.774496 38 H 8.646919 4.034885 2.568281 3.478301 3.477090 39 H 10.482650 4.300042 4.508521 4.619386 3.513596 40 H 13.914136 4.513239 6.141340 4.679418 6.470459 41 H 12.962104 5.791025 6.572843 6.161516 5.545219 42 H 11.825789 4.755020 3.634092 2.541515 6.740127 43 H 6.624517 5.157611 4.669504 5.284437 5.936719 44 H 11.129578 6.907427 4.773926 5.187479 7.119737 45 H 4.583949 6.830190 6.005047 7.066032 6.642544 46 H 4.598456 5.585185 4.269243 5.814588 3.952154 47 H 2.675067 8.948879 7.736446 9.076890 8.160395 48 H 2.675715 8.056724 6.502801 8.162286 6.180757 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976539 4.813242 0.000000 39 H 3.139655 4.681523 2.399555 0.000000 40 H 4.982761 6.188895 6.023446 4.948185 0.000000 41 H 4.513153 6.280399 4.739070 2.495003 4.297512 42 H 6.247177 7.042447 4.523547 5.259614 4.309756 43 H 6.831117 5.625391 6.642811 8.316918 9.352771 44 H 7.182417 8.308150 3.712044 4.569622 6.816099 45 H 7.950394 6.657824 7.495624 9.291911 11.200512 46 H 5.623793 5.094765 4.210713 5.939502 9.435435 47 H 9.705779 8.494701 8.828910 10.721145 13.289269 48 H 7.925039 7.345169 6.299349 8.004451 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047941 0.000000 43 H 10.461522 7.598344 0.000000 44 H 5.549828 4.165655 9.358842 0.000000 45 H 11.635811 9.355233 2.296788 10.330659 0.000000 46 H 8.422878 7.817710 4.765066 7.319356 4.294304 47 H 13.173607 11.225788 4.717122 11.489960 2.455645 48 H 10.456957 10.003106 6.316393 8.897143 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197945154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776615191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1992 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000002999 -0.000001989 2 9 0.000000281 -0.000002040 -0.000000399 3 9 -0.000000322 0.000001651 0.000000205 4 8 -0.000000200 0.000001439 0.000000511 5 7 0.000000075 -0.000000755 0.000002755 6 7 -0.000000022 -0.000000380 -0.000001371 7 7 0.000000019 0.000000454 0.000003725 8 7 0.000000047 -0.000000626 0.000004841 9 7 -0.000000238 0.000001733 -0.000000311 10 6 -0.000000075 0.000000154 0.000000146 11 6 0.000000031 -0.000000327 -0.000001543 12 6 0.000000193 -0.000001100 0.000001237 13 6 -0.000000154 0.000000505 0.000000219 14 6 -0.000000188 0.000001000 -0.000002636 15 6 0.000000166 -0.000001054 -0.000001644 16 6 0.000000192 -0.000000511 -0.000000232 17 6 -0.000000331 0.000002082 0.000000437 18 6 0.000000227 -0.000001286 -0.000001457 19 6 -0.000000024 -0.000000252 -0.000000131 20 6 -0.000000347 0.000002490 0.000000447 21 6 0.000000395 -0.000001652 0.000003447 22 6 0.000000383 -0.000002776 -0.000001800 23 6 -0.000000114 0.000001290 0.000000311 24 6 0.000000077 -0.000000657 -0.000001254 25 6 0.000000089 0.000000531 0.000004715 26 6 0.000000217 -0.000001511 -0.000001648 27 6 -0.000000123 0.000000861 -0.000000594 28 6 0.000000150 -0.000000905 -0.000001507 29 6 -0.000000155 0.000001499 -0.000000308 30 6 -0.000000066 0.000000579 -0.000000742 31 6 -0.000000340 0.000001207 -0.000000405 32 1 0.000000169 -0.000001203 -0.000001919 33 1 0.000000178 -0.000001285 0.000001393 34 1 0.000000362 -0.000002236 0.000000891 35 1 -0.000000318 0.000001884 -0.000002367 36 1 -0.000000258 0.000001497 -0.000002667 37 1 -0.000000133 0.000000609 -0.000003854 38 1 -0.000000188 0.000001552 0.000001631 39 1 -0.000000457 0.000002946 0.000000633 40 1 0.000000181 -0.000001102 -0.000000278 41 1 -0.000000560 0.000003628 0.000000695 42 1 0.000000388 -0.000002506 0.000003130 43 1 0.000000553 -0.000003741 -0.000001930 44 1 -0.000000137 0.000001431 0.000005628 45 1 0.000000387 -0.000002667 -0.000002165 46 1 -0.000000242 0.000001521 -0.000000302 47 1 0.000000205 -0.000001590 -0.000001713 48 1 -0.000000409 0.000002618 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000104 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= 9.28D-11 DEPred=-1.96D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00174 0.00301 0.00337 0.00520 0.00597 Eigenvalues --- 0.00803 0.00963 0.01151 0.01491 0.01521 Eigenvalues --- 0.01717 0.01844 0.01948 0.02101 0.02106 Eigenvalues --- 0.02150 0.02165 0.02191 0.02200 0.02208 Eigenvalues --- 0.02212 0.02215 0.02219 0.02251 0.02265 Eigenvalues --- 0.02266 0.02278 0.02289 0.02320 0.02472 Eigenvalues --- 0.02516 0.02697 0.02829 0.03407 0.03897 Eigenvalues --- 0.04923 0.05032 0.05302 0.05573 0.05619 Eigenvalues --- 0.05689 0.05930 0.06475 0.06513 0.06769 Eigenvalues --- 0.07651 0.08268 0.08299 0.09313 0.12344 Eigenvalues --- 0.14271 0.14933 0.15392 0.15921 0.15959 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16021 0.16098 0.16142 0.16332 0.17005 Eigenvalues --- 0.17614 0.19100 0.20054 0.21895 0.22123 Eigenvalues --- 0.22725 0.22934 0.23289 0.23934 0.23967 Eigenvalues --- 0.24266 0.24789 0.24807 0.24982 0.25167 Eigenvalues --- 0.25263 0.25811 0.25972 0.26580 0.27332 Eigenvalues --- 0.28148 0.29134 0.29571 0.30332 0.31854 Eigenvalues --- 0.32413 0.32754 0.33382 0.34509 0.34546 Eigenvalues --- 0.34580 0.34692 0.34783 0.34877 0.35035 Eigenvalues --- 0.35462 0.35487 0.35532 0.35588 0.35648 Eigenvalues --- 0.35724 0.35730 0.35996 0.36055 0.36218 Eigenvalues --- 0.36500 0.40105 0.41513 0.42030 0.42608 Eigenvalues --- 0.42889 0.43462 0.44178 0.45693 0.46279 Eigenvalues --- 0.46670 0.46861 0.47328 0.47761 0.47781 Eigenvalues --- 0.48109 0.49127 0.49806 0.50027 0.51876 Eigenvalues --- 0.52514 0.53610 0.54797 0.56332 0.60960 Eigenvalues --- 0.64412 0.65482 1.28186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.64372229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22485 0.77515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.118815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760034 -1.707170 2.595502 2 9 0 -3.549894 -0.986180 1.770219 3 9 0 -6.992747 -0.953889 -1.394638 4 8 0 -0.814907 0.232453 -1.269250 5 7 0 -2.113572 2.018080 0.699648 6 7 0 1.554225 -1.055099 0.250572 7 7 0 -1.845308 2.724864 -0.422845 8 7 0 -3.653200 3.571455 0.626087 9 7 0 8.627932 0.999092 -1.668033 10 6 0 -1.513026 -0.224070 -0.137188 11 6 0 -0.879509 -1.583722 0.285842 12 6 0 -1.361754 0.816085 1.000557 13 6 0 -2.998515 -0.432734 -0.467579 14 6 0 -0.817900 -2.562574 -0.891211 15 6 0 0.487900 -1.412422 0.896622 16 6 0 -3.943213 -0.798675 0.489580 17 6 0 -3.470744 -0.253418 -1.767729 18 6 0 2.656773 -0.986648 1.076194 19 6 0 -5.286720 -0.979820 0.211917 20 6 0 -4.810266 -0.424971 -2.099521 21 6 0 -3.197434 2.528946 1.301382 22 6 0 2.414561 -1.304235 2.384045 23 6 0 -5.696316 -0.785221 -1.097828 24 6 0 3.951389 -0.574444 0.500175 25 6 0 -2.795515 3.643927 -0.420701 26 6 0 5.149787 -0.724849 1.208849 27 6 0 3.986521 -0.017615 -0.783994 28 6 0 6.354418 -0.319840 0.656994 29 6 0 5.185945 0.388879 -1.347061 30 6 0 6.375597 0.240379 -0.625605 31 6 0 7.621240 0.659764 -1.202494 32 1 0 -1.532500 -2.000857 1.057444 33 1 0 -0.306823 1.078870 1.099783 34 1 0 -1.726844 0.428195 1.950429 35 1 0 -0.157122 -2.177684 -1.668641 36 1 0 -1.813197 -2.713658 -1.315813 37 1 0 -0.436499 -3.528728 -0.552636 38 1 0 -1.008395 1.180218 -1.368740 39 1 0 -2.756877 0.021686 -2.534278 40 1 0 -5.984100 -1.260508 0.990711 41 1 0 -5.164537 -0.283364 -3.113203 42 1 0 -3.605826 2.119161 2.213757 43 1 0 3.099165 -1.311099 3.219124 44 1 0 -2.864410 4.390446 -1.198611 45 1 0 5.150992 -1.172948 2.196275 46 1 0 3.059614 0.093983 -1.333890 47 1 0 7.278033 -0.440977 1.211332 48 1 0 5.205144 0.821753 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447066 0.000000 3 F 8.751815 4.676601 0.000000 4 O 4.602052 4.266567 6.291966 0.000000 5 N 5.072412 3.497817 6.084816 2.958302 0.000000 6 N 2.560201 5.325984 8.704464 3.095228 4.806125 7 N 5.961640 4.635406 6.401073 2.826701 1.353328 8 N 7.156753 4.700186 5.976173 4.774635 2.188342 9 N 9.349085 12.808681 15.744665 9.482298 11.046454 10 C 3.851491 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113099 6.371215 2.391856 3.829768 12 C 3.662329 2.937430 6.370075 2.406594 1.449334 13 C 5.013317 2.370245 4.133392 2.419358 2.855176 14 C 3.921576 4.126986 6.400784 2.820478 5.019162 15 C 1.745602 4.153147 7.837104 3.015613 4.309848 16 C 5.232667 1.352736 3.588039 3.734033 3.365386 17 C 6.249053 3.613901 3.610313 2.745546 3.617951 18 C 2.534771 6.245349 9.960889 4.363471 5.650342 19 C 6.540165 2.333433 2.343548 4.864213 4.392511 20 C 7.396994 4.108330 2.353686 4.133333 4.590861 21 C 5.939780 3.563727 5.814040 4.190282 1.340830 22 C 1.715963 6.004387 10.143896 5.112479 5.863357 23 C 7.495007 3.587925 1.340626 4.989308 4.891367 24 C 3.982236 7.619172 11.113433 5.147769 6.598842 25 C 7.097440 5.177559 6.301208 4.034972 2.088925 26 C 4.707195 8.721689 12.420617 6.529546 7.780702 27 C 4.968481 8.016213 11.036023 4.832361 6.599725 28 C 6.081088 9.988928 13.518803 7.444103 8.784904 29 C 6.286963 9.376732 12.252585 6.003395 7.754113 30 C 6.760401 10.283958 13.443597 7.219259 8.773968 31 C 8.191659 11.676488 14.704060 8.447226 10.011479 32 H 2.776254 2.368014 6.076441 3.303955 4.076458 33 H 3.337271 3.902746 7.419962 2.566494 2.075227 34 H 3.340729 2.314399 6.389786 3.352056 2.059550 35 H 4.386966 4.975574 6.949713 2.530011 5.200089 36 H 4.788833 3.940036 5.470898 3.111000 5.151859 37 H 3.828907 4.642566 7.093880 3.847494 5.928563 38 H 5.213403 4.583183 6.353547 0.972417 2.490313 39 H 6.455404 4.491476 4.493675 2.327222 3.854569 40 H 6.946813 2.570651 2.607925 5.835830 5.080831 41 H 8.349675 5.191227 2.597195 4.752421 5.398413 42 H 5.817842 3.137356 5.825409 4.845641 2.128278 43 H 2.453021 6.812847 11.102301 6.152075 6.678609 44 H 8.044427 6.179963 6.755998 4.636200 3.129739 45 H 4.441315 8.713313 12.665427 7.041091 8.074431 46 H 4.896155 7.381587 10.107011 3.877533 5.882114 47 H 6.782587 10.856040 14.515830 8.491318 9.721678 48 H 7.107834 9.839695 12.362711 6.143001 8.014922 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975908 2.255094 0.000000 9 N 7.611706 10.687260 12.755635 0.000000 10 C 3.201405 2.981312 4.423680 10.328535 0.000000 11 C 2.490733 4.472015 5.863871 10.043903 1.558509 12 C 3.544960 2.429677 3.603195 10.341599 1.548958 13 C 4.650863 3.361891 4.202171 11.775631 1.536026 14 C 3.033666 5.406656 6.925852 10.124854 2.553498 15 C 1.296962 4.929704 6.485439 8.868651 2.546497 16 C 5.508603 4.201077 4.381869 12.881030 2.574649 17 C 5.474171 3.649784 4.515894 12.163744 2.547977 18 C 1.379111 6.024215 7.797093 6.865033 4.409200 19 C 6.841469 5.096167 4.853249 14.179839 3.864427 20 C 6.813717 4.639362 4.973847 13.520329 3.842252 21 C 6.043827 2.199906 1.323091 12.288090 3.533527 22 C 2.313861 6.500673 7.980006 7.767280 4.790544 23 C 7.379794 5.254195 5.111441 14.446210 4.328699 24 C 2.457585 6.733431 8.662223 5.389545 5.512606 25 C 6.438299 1.321959 1.355227 11.791782 4.084919 26 C 3.735695 7.968330 9.812768 4.831761 6.815839 27 C 2.839500 6.454598 8.557750 4.833002 5.541299 28 C 4.873155 8.813159 10.737577 3.509158 7.908007 29 C 4.222191 7.466560 9.599614 3.510364 6.834890 30 C 5.068686 8.590521 10.641409 2.595248 7.917363 31 C 6.469994 9.720494 11.787054 1.159870 9.238552 32 H 3.327668 4.962009 5.977800 10.939026 2.141143 33 H 2.956093 2.719306 4.199477 9.353983 2.163950 34 H 3.981845 3.304716 3.917245 10.983650 2.197570 35 H 2.805759 5.332631 7.109215 9.341792 2.828503 36 H 4.067421 5.511437 6.830756 11.087189 2.770795 37 H 3.275205 6.411629 7.883472 10.193585 3.500324 38 H 3.766409 1.995262 4.085626 9.642674 1.934787 39 H 5.244088 3.549124 4.836544 11.459475 2.711752 40 H 7.577357 5.917003 5.377165 15.022855 4.726189 41 H 7.553299 5.225395 5.579073 13.927146 4.711020 42 H 6.368371 3.227688 2.152230 12.883620 3.923964 43 H 3.356289 7.348520 8.726833 7.732306 5.806787 44 H 7.160896 2.101082 2.149991 11.991478 4.924085 45 H 4.091012 8.426205 10.123667 5.633804 7.124223 46 H 2.469232 5.640017 7.810005 5.651286 4.737329 47 H 5.836282 9.794306 11.659073 3.490955 8.896532 48 H 4.854572 7.550441 9.738244 3.492780 7.147262 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528628 0.000000 14 C 1.532122 3.910230 3.077461 0.000000 15 C 1.507383 2.897976 3.869873 2.494857 0.000000 16 C 3.169241 3.087471 1.393743 3.845192 4.491896 17 C 3.563897 3.640754 1.394828 3.624647 4.910490 18 C 3.672389 4.405011 5.888322 4.292735 2.217553 19 C 4.449008 4.387777 2.448857 4.867479 5.831141 20 C 4.741678 4.800306 2.438388 4.687040 6.166238 21 C 4.828886 2.528658 3.455479 6.032679 5.411090 22 C 3.915542 4.546465 6.180021 4.770694 2.436423 23 C 5.074818 5.075021 2.792775 5.196211 6.528073 24 C 4.939854 5.514838 7.018390 5.351144 3.585406 25 C 5.612362 3.474527 4.081981 6.530926 6.171128 26 C 6.159709 6.694626 8.324095 6.587926 4.722651 27 C 5.222594 5.699449 7.004511 5.437902 4.124355 28 C 7.352881 7.806899 9.420975 7.672610 5.972202 29 C 6.583864 6.968944 8.272480 6.705597 5.509122 30 C 7.536222 7.927323 9.399576 7.724862 6.301897 31 C 8.916900 9.250516 10.701067 9.038775 7.719118 32 H 1.093512 2.822685 2.633231 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181552 2.622860 34 H 2.745294 1.089039 2.864456 4.224429 3.066508 35 H 2.166710 4.187888 3.544138 1.090488 2.753589 36 H 2.171135 4.245993 2.706861 1.092579 3.447192 37 H 2.163873 4.705943 4.019495 1.092498 2.726465 38 H 3.223914 2.423020 2.715564 3.777938 3.754004 39 H 3.748989 3.882331 2.129819 3.624596 4.935211 40 H 5.163154 5.067388 3.424257 5.650365 6.474466 41 H 5.621913 5.709026 3.422468 5.387513 7.021646 42 H 4.986082 2.864563 3.751074 6.271523 5.564667 43 H 4.950588 5.417264 7.179485 5.814159 3.496139 44 H 6.467930 4.457619 4.880108 7.254459 7.021485 45 H 6.339198 6.913888 8.605725 6.862310 4.846738 46 H 4.577654 5.051689 6.142382 4.721057 3.722654 47 H 8.289023 8.733301 10.412793 8.629369 6.866488 48 H 7.050421 7.368086 8.507798 7.059176 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628670 6.794997 0.000000 19 C 1.383807 2.782881 7.990376 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505463 4.151589 6.832412 4.226522 4.784662 22 C 6.653261 7.278616 1.367481 8.008315 8.548309 23 C 2.365040 2.384272 8.633715 1.386027 1.385010 24 C 7.897793 7.767529 1.475717 9.251491 9.140424 25 C 4.677877 4.178483 7.308239 5.290118 4.840825 26 C 9.121701 9.132131 2.510230 10.487114 10.499423 27 C 8.069245 7.525565 2.483456 9.376069 8.903932 28 C 10.310117 10.120153 3.780601 11.668324 11.500417 29 C 9.387495 8.690671 3.763104 10.676164 10.057474 30 C 10.430777 9.924652 4.269821 11.755849 11.302152 31 C 11.778231 11.143854 5.705175 13.088324 12.510940 32 H 2.753043 3.846028 4.310334 3.981407 4.815972 33 H 4.137736 4.473032 3.612454 5.461309 5.725215 34 H 2.924308 4.162990 4.688514 4.204479 5.161151 35 H 4.571003 3.833107 4.107394 5.593224 4.990932 36 H 3.385790 3.000745 5.355828 4.171991 3.851584 37 H 4.564695 4.627175 4.322451 5.532279 5.581755 38 H 3.997816 2.877094 4.909833 5.046614 4.191050 39 H 3.350239 1.082998 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645634 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405934 4.636768 7.082390 4.054190 5.150500 43 H 7.570210 8.315714 2.212042 8.914938 9.572477 44 H 5.562443 4.717733 8.035629 6.057799 5.271265 45 H 9.260532 9.533792 2.740514 10.626420 10.873821 46 H 7.291191 6.553966 2.671806 8.555925 7.924046 47 H 11.250122 11.155546 4.655327 12.615951 12.533514 48 H 9.712319 8.761016 4.630356 10.947197 10.095590 21 22 23 24 25 21 C 0.000000 22 C 6.881855 0.000000 23 C 4.794197 8.841897 0.000000 24 C 7.834452 2.538386 9.781424 0.000000 25 C 2.090525 7.713352 5.337650 8.010205 0.000000 26 C 8.959455 3.032859 11.088839 1.400356 9.212462 27 C 7.902087 3.763366 9.718284 1.400137 7.715885 28 C 9.988429 4.412961 12.186721 2.421563 10.029664 29 C 9.048491 4.946551 10.948253 2.421653 8.669325 30 C 10.029644 5.208996 12.124600 2.794298 9.784448 31 C 11.260859 6.620428 13.396127 4.229676 10.863940 32 H 4.832248 4.221900 4.843586 5.693702 5.970235 33 H 3.240215 3.838548 6.111544 4.607097 3.883938 34 H 2.645194 4.510052 5.149850 5.945658 4.135849 35 H 6.341680 4.878599 5.739987 4.914672 6.512268 36 H 6.020857 5.792181 4.341082 6.411280 6.495003 37 H 6.910539 4.658434 5.957326 5.393493 7.551777 38 H 3.706820 5.654426 5.090477 5.583112 3.187858 39 H 4.603556 7.258907 3.369686 7.386752 4.193964 40 H 4.714020 8.513565 2.161183 9.971221 6.017694 41 H 5.591703 9.418314 2.143918 9.810267 5.318407 42 H 1.080340 6.927748 4.875673 8.203863 3.149902 43 H 7.620423 1.079855 9.811886 2.943065 8.517504 44 H 3.134654 8.551745 5.900625 8.601809 1.080361 45 H 9.176114 2.746006 11.343083 2.161946 9.653902 46 H 7.212791 4.024195 8.803126 2.146125 6.907861 47 H 10.888709 5.076794 13.182734 3.404427 10.992104 48 H 9.315747 5.884822 11.089144 3.404744 8.698385 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804710 6.146848 8.074012 7.525290 8.390101 33 H 5.748033 4.814945 6.820893 6.052573 6.952321 34 H 7.011954 6.349674 8.218232 7.659089 8.504163 35 H 6.209183 4.755867 7.159631 5.936247 7.043534 36 H 7.668926 6.417804 8.736835 7.656024 8.732644 37 H 6.493932 5.651951 7.607676 6.898597 7.785637 38 H 6.942366 5.169711 7.782338 6.244721 7.480567 39 H 8.779729 6.966954 9.660049 8.039449 9.332360 40 H 11.148899 10.203315 12.378823 11.530636 12.554969 41 H 11.191975 9.446570 12.120315 10.521580 11.816816 42 H 9.260615 8.437775 10.372016 9.642020 10.546118 43 H 2.930861 4.299472 4.259552 5.300437 5.284320 44 H 9.807622 8.157092 10.517455 8.991262 10.145399 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266214 3.314935 0.000000 34 H 9.868192 2.595281 1.778606 0.000000 35 H 8.292847 3.058508 4.276883 4.727822 0.000000 36 H 10.020051 2.493838 4.742103 4.532884 1.776046 37 H 9.104556 2.475473 4.896659 4.856703 1.774497 38 H 8.646913 4.034885 2.568284 3.478304 3.477084 39 H 10.482657 4.300028 4.508526 4.619395 3.513585 40 H 13.914124 4.513237 6.141341 4.679423 6.470474 41 H 12.962113 5.791008 6.572848 6.161527 5.545215 42 H 11.825718 4.755028 3.634084 2.541512 6.740137 43 H 6.624513 5.157611 4.669509 5.284420 5.936718 44 H 11.129548 6.907424 4.773929 5.187479 7.119738 45 H 4.583949 6.830186 6.005058 7.066026 6.642525 46 H 4.598457 5.585190 4.269152 5.814519 3.952205 47 H 2.675066 8.948878 7.736435 9.076869 8.160388 48 H 2.675715 8.056729 6.502718 8.162218 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976529 4.813238 0.000000 39 H 3.139632 4.681505 2.399555 0.000000 40 H 4.982783 6.188910 6.023438 4.948185 0.000000 41 H 4.513138 6.280384 4.739066 2.495002 4.297511 42 H 6.247202 7.042458 4.523555 5.259653 4.309779 43 H 6.831115 5.625386 6.642832 8.316921 9.352758 44 H 7.182414 8.308149 3.712047 4.569643 6.816075 45 H 7.950376 6.657797 7.495650 9.291914 11.200505 46 H 5.623830 5.094821 4.210678 5.939505 9.435421 47 H 9.705773 8.494693 8.828926 10.721151 13.289262 48 H 7.925074 7.345221 6.299318 8.004456 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047993 0.000000 43 H 10.461519 7.598313 0.000000 44 H 5.549842 4.165656 9.358858 0.000000 45 H 11.635809 9.355220 2.296802 10.330695 0.000000 46 H 8.422885 7.817623 4.765056 7.319286 4.294303 47 H 13.173610 11.225754 4.717127 11.489979 2.455647 48 H 10.456969 10.003012 6.316385 8.897067 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627757 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4203276872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3781947003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000002962 -0.000002125 2 9 0.000000236 -0.000001991 -0.000000454 3 9 -0.000000512 0.000001660 0.000000158 4 8 -0.000000265 0.000001411 0.000000273 5 7 -0.000000114 -0.000000790 0.000002934 6 7 -0.000000121 -0.000000351 -0.000001211 7 7 0.000000224 0.000000457 0.000003587 8 7 0.000000025 -0.000000715 0.000004649 9 7 -0.000000354 0.000001724 -0.000000296 10 6 -0.000000022 0.000000150 0.000000421 11 6 0.000000111 -0.000000299 -0.000001380 12 6 0.000000231 -0.000001115 0.000001039 13 6 -0.000000244 0.000000467 0.000000061 14 6 -0.000000203 0.000000901 -0.000002748 15 6 0.000000204 -0.000001011 -0.000001630 16 6 0.000000318 -0.000000484 -0.000000091 17 6 -0.000000343 0.000002130 0.000000431 18 6 0.000000147 -0.000001210 -0.000001501 19 6 -0.000000217 -0.000000202 -0.000000291 20 6 -0.000000406 0.000002432 0.000000431 21 6 0.000000596 -0.000001651 0.000003366 22 6 0.000000521 -0.000002856 -0.000001709 23 6 0.000000210 0.000001282 0.000000507 24 6 0.000000107 -0.000000692 -0.000001244 25 6 -0.000000105 0.000000528 0.000005029 26 6 0.000000345 -0.000001410 -0.000001661 27 6 -0.000000164 0.000000873 -0.000000761 28 6 -0.000000005 -0.000000895 -0.000001399 29 6 -0.000000086 0.000001378 -0.000000208 30 6 -0.000000047 0.000000642 -0.000000865 31 6 -0.000000232 0.000001210 -0.000000389 32 1 0.000000269 -0.000001232 -0.000001905 33 1 0.000000195 -0.000001284 0.000001425 34 1 0.000000315 -0.000002216 0.000000822 35 1 -0.000000335 0.000001861 -0.000002327 36 1 -0.000000269 0.000001501 -0.000002674 37 1 -0.000000162 0.000000594 -0.000003864 38 1 -0.000000139 0.000001637 0.000001646 39 1 -0.000000355 0.000002959 0.000000677 40 1 0.000000228 -0.000001103 -0.000000244 41 1 -0.000000586 0.000003624 0.000000675 42 1 0.000000298 -0.000002420 0.000003161 43 1 0.000000603 -0.000003774 -0.000001944 44 1 -0.000000129 0.000001398 0.000005630 45 1 0.000000368 -0.000002632 -0.000002097 46 1 -0.000000210 0.000001448 -0.000000328 47 1 0.000000203 -0.000001538 -0.000001667 48 1 -0.000000422 0.000002567 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001549 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 0.000000081 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= -4.59D-11 DEPred=-8.12D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00223 0.00284 0.00335 0.00449 0.00590 Eigenvalues --- 0.00799 0.00969 0.01184 0.01495 0.01502 Eigenvalues --- 0.01698 0.01835 0.01940 0.02092 0.02102 Eigenvalues --- 0.02149 0.02165 0.02170 0.02196 0.02203 Eigenvalues --- 0.02212 0.02213 0.02218 0.02250 0.02257 Eigenvalues --- 0.02265 0.02278 0.02288 0.02318 0.02474 Eigenvalues --- 0.02511 0.02602 0.02803 0.03312 0.03900 Eigenvalues --- 0.04934 0.05133 0.05283 0.05554 0.05618 Eigenvalues --- 0.05689 0.05896 0.06458 0.06505 0.06704 Eigenvalues --- 0.07728 0.08268 0.08332 0.09326 0.12382 Eigenvalues --- 0.14431 0.15028 0.15686 0.15929 0.15975 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16020 0.16103 0.16145 0.16332 0.16967 Eigenvalues --- 0.17550 0.19239 0.19936 0.21927 0.22089 Eigenvalues --- 0.22777 0.22864 0.23350 0.23989 0.24000 Eigenvalues --- 0.24272 0.24791 0.24871 0.24999 0.25241 Eigenvalues --- 0.25329 0.25846 0.25940 0.26538 0.27272 Eigenvalues --- 0.28495 0.28922 0.29528 0.30512 0.31765 Eigenvalues --- 0.32441 0.32849 0.33022 0.34511 0.34547 Eigenvalues --- 0.34586 0.34683 0.34822 0.34873 0.35068 Eigenvalues --- 0.35468 0.35486 0.35537 0.35592 0.35640 Eigenvalues --- 0.35701 0.35734 0.36000 0.36057 0.36208 Eigenvalues --- 0.36421 0.40146 0.41570 0.42039 0.42632 Eigenvalues --- 0.42901 0.43461 0.44461 0.45769 0.46299 Eigenvalues --- 0.46749 0.47006 0.47410 0.47759 0.47794 Eigenvalues --- 0.48122 0.49078 0.49805 0.49955 0.51911 Eigenvalues --- 0.52501 0.53598 0.54870 0.56357 0.60969 Eigenvalues --- 0.64572 0.65133 1.28309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.34626109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76594 0.23406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 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0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 -0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 -0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00001 -0.00001 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84006 0.00000 0.00000 0.00003 0.00003 -2.84002 D6 -0.75449 0.00000 0.00000 0.00003 0.00003 -0.75445 D7 1.35947 -0.00000 0.00000 0.00003 0.00003 1.35950 D8 3.03701 0.00000 -0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02910 -0.00000 -0.00000 -0.00003 -0.00003 -1.02913 D11 1.05641 -0.00000 -0.00000 -0.00003 -0.00003 1.05638 D12 3.12033 -0.00000 -0.00000 -0.00003 -0.00003 3.12030 D13 1.97105 -0.00000 -0.00000 -0.00004 -0.00004 1.97100 D14 -2.22663 -0.00000 -0.00000 -0.00004 -0.00004 -2.22667 D15 -0.16271 -0.00000 -0.00000 -0.00004 -0.00004 -0.16275 D16 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02846 0.00000 0.00000 0.00001 0.00001 -3.02844 D19 0.11916 -0.00000 0.00000 0.00001 0.00001 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00001 0.00001 -3.13914 D22 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 -0.00000 -0.00001 -0.00001 -3.12648 D24 -0.00106 -0.00000 -0.00000 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1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93040 -0.00000 -0.00000 -0.00001 -0.00001 1.93039 D64 -1.22044 -0.00000 -0.00000 -0.00001 -0.00002 -1.22046 D65 -2.17188 0.00000 -0.00000 -0.00001 -0.00001 -2.17189 D66 0.96046 -0.00000 -0.00000 -0.00001 -0.00002 0.96045 D67 -0.10447 -0.00000 -0.00000 -0.00001 -0.00001 -0.10448 D68 3.02788 -0.00000 -0.00000 -0.00002 -0.00002 3.02786 D69 -0.00355 -0.00000 -0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 -0.00000 0.00000 -0.00000 3.13170 D71 -3.13986 0.00000 0.00000 0.00000 0.00001 -3.13985 D72 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D74 0.01548 -0.00000 0.00000 0.00000 0.00000 0.01548 D75 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00001 0.00001 3.13048 D88 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92757 0.00000 -0.00001 0.00002 0.00001 -2.92756 D90 0.21571 -0.00000 -0.00001 0.00001 0.00000 0.21571 D91 0.22896 -0.00000 -0.00001 0.00001 0.00000 0.22896 D92 -2.91095 -0.00000 -0.00001 0.00001 -0.00000 -2.91095 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00001 -3.13036 D102 0.02468 -0.00000 -0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 0.00000 -0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.525537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707119 2.595526 2 9 0 -3.549909 -0.986256 1.770200 3 9 0 -6.992728 -0.953918 -1.394693 4 8 0 -0.814901 0.232482 -1.269210 5 7 0 -2.113606 2.018085 0.699673 6 7 0 1.554231 -1.055080 0.250585 7 7 0 -1.845288 2.724896 -0.422790 8 7 0 -3.653257 3.571435 0.626052 9 7 0 8.627944 0.999008 -1.668098 10 6 0 -1.513031 -0.224057 -0.137161 11 6 0 -0.879502 -1.583704 0.285869 12 6 0 -1.361792 0.816091 1.000594 13 6 0 -2.998513 -0.432734 -0.467575 14 6 0 -0.817890 -2.562557 -0.891183 15 6 0 0.487907 -1.412391 0.896643 16 6 0 -3.943216 -0.798718 0.489562 17 6 0 -3.470731 -0.253381 -1.767724 18 6 0 2.656782 -0.986622 1.076202 19 6 0 -5.286717 -0.979876 0.211879 20 6 0 -4.810247 -0.424942 -2.099535 21 6 0 -3.197513 2.528920 1.301353 22 6 0 2.414574 -1.304191 2.384058 23 6 0 -5.696302 -0.785240 -1.097863 24 6 0 3.951398 -0.574436 0.500171 25 6 0 -2.795511 3.643944 -0.420684 26 6 0 5.149800 -0.724846 1.208838 27 6 0 3.986528 -0.017624 -0.784006 28 6 0 6.354432 -0.319859 0.656968 29 6 0 5.185953 0.388847 -1.347087 30 6 0 6.375609 0.240341 -0.625639 31 6 0 7.621252 0.659702 -1.202544 32 1 0 -1.532488 -2.000843 1.057474 33 1 0 -0.306865 1.078882 1.099852 34 1 0 -1.726906 0.428192 1.950453 35 1 0 -0.157121 -2.177661 -1.668618 36 1 0 -1.813188 -2.713652 -1.315779 37 1 0 -0.436476 -3.528706 -0.552609 38 1 0 -1.008372 1.180253 -1.368683 39 1 0 -2.756861 0.021760 -2.534255 40 1 0 -5.984100 -1.260600 0.990657 41 1 0 -5.164511 -0.283306 -3.113216 42 1 0 -3.605952 2.119112 2.213696 43 1 0 3.099182 -1.311049 3.219135 44 1 0 -2.864371 4.390478 -1.198582 45 1 0 5.151007 -1.172932 2.196270 46 1 0 3.059618 0.093977 -1.333897 47 1 0 7.278050 -0.441001 1.211301 48 1 0 5.205149 0.821707 -2.340810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751839 4.676601 0.000000 4 O 4.602032 4.266568 6.291966 0.000000 5 N 5.072404 3.497864 6.084817 2.958296 0.000000 6 N 2.560201 5.325994 8.704463 3.095219 4.806147 7 N 5.961607 4.635470 6.401125 2.826703 1.353329 8 N 7.156760 4.700245 5.976144 4.774609 2.188342 9 N 9.349086 12.808718 15.744651 9.482299 11.046527 10 C 3.851485 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113078 6.371220 2.391856 3.829769 12 C 3.662321 2.937448 6.370069 2.406596 1.449334 13 C 5.013324 2.370245 4.133392 2.419358 2.855178 14 C 3.921581 4.126937 6.400770 2.820489 5.019162 15 C 1.745602 4.153149 7.837111 3.015599 4.309854 16 C 5.232682 1.352736 3.588040 3.734034 3.365412 17 C 6.249063 3.613902 3.610313 2.745544 3.617927 18 C 2.534771 6.245370 9.960895 4.363457 5.650367 19 C 6.540185 2.333433 2.343548 4.864214 4.392533 20 C 7.397010 4.108330 2.353686 4.133332 4.590841 21 C 5.939797 3.563771 5.813990 4.190258 1.340830 22 C 1.715963 6.004411 10.143913 5.112460 5.863368 23 C 7.495027 3.587924 1.340626 4.989308 4.891368 24 C 3.982236 7.619198 11.113434 5.147760 6.598882 25 C 7.097421 5.177628 6.301242 4.034957 2.088925 26 C 4.707196 8.721719 12.420621 6.529537 7.780744 27 C 4.968481 8.016239 11.036015 4.832359 6.599777 28 C 6.081089 9.988961 13.518803 7.444097 8.784958 29 C 6.286964 9.376762 12.252573 6.003396 7.754174 30 C 6.760402 10.283991 13.443590 7.219257 8.774029 31 C 8.191661 11.676524 14.704050 8.447226 10.011548 32 H 2.776256 2.367985 6.076462 3.303956 4.076457 33 H 3.337236 3.902754 7.419959 2.566505 2.075225 34 H 3.340749 2.314409 6.389766 3.352057 2.059551 35 H 4.386973 4.975532 6.949683 2.530018 5.200088 36 H 4.788837 3.939970 5.470879 3.111022 5.151858 37 H 3.828916 4.642516 7.093875 3.847500 5.928563 38 H 5.213365 4.583203 6.353571 0.972417 2.490301 39 H 6.455410 4.491476 4.493675 2.327219 3.854528 40 H 6.946834 2.570650 2.607927 5.835830 5.080863 41 H 8.349692 5.191226 2.597194 4.752420 5.398383 42 H 5.817884 3.137378 5.825310 4.845614 2.128278 43 H 2.453021 6.812878 11.102324 6.152054 6.678621 44 H 8.044398 6.180040 6.756060 4.636188 3.129739 45 H 4.441316 8.713341 12.665436 7.041079 8.074466 46 H 4.896155 7.381610 10.106999 3.877534 5.882164 47 H 6.782588 10.856075 14.515832 8.491311 9.721732 48 H 7.107834 9.839724 12.362693 6.143005 8.014988 6 7 8 9 10 6 N 0.000000 7 N 5.128195 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687286 12.755720 0.000000 10 C 3.201412 2.981325 4.423666 10.328554 0.000000 11 C 2.490732 4.472021 5.863864 10.043900 1.558510 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650865 3.361928 4.202152 11.775638 1.536026 14 C 3.033658 5.406671 6.925833 10.124827 2.553498 15 C 1.296961 4.929691 6.485444 8.868650 2.546496 16 C 5.508607 4.201136 4.381889 12.881047 2.574649 17 C 5.474170 3.649801 4.515827 12.163731 2.547977 18 C 1.379111 6.024200 7.797122 6.865033 4.409206 19 C 6.841471 5.096231 4.853264 14.179848 3.864428 20 C 6.813716 4.639389 4.973780 13.520309 3.842252 21 C 6.043860 2.199906 1.323092 12.288194 3.533509 22 C 2.313861 6.500643 7.980031 7.767282 4.790544 23 C 7.379794 5.254245 5.111413 14.446201 4.328699 24 C 2.457585 6.733426 8.662267 5.389545 5.512617 25 C 6.438298 1.321959 1.355228 11.791821 4.084920 26 C 3.735695 7.968323 9.812822 4.831762 6.815850 27 C 2.839500 6.454608 8.557799 4.833002 5.541314 28 C 4.873154 8.813162 10.737642 3.509159 7.908021 29 C 4.222190 7.466579 9.599676 3.510363 6.834907 30 C 5.068685 8.590536 10.641478 2.595248 7.917380 31 C 6.469992 9.720515 11.787133 1.159870 9.238570 32 H 3.327667 4.962018 5.977798 10.939023 2.141144 33 H 2.956134 2.719291 4.199482 9.354076 2.163952 34 H 3.981897 3.304716 3.917250 10.983746 2.197568 35 H 2.805754 5.332641 7.109190 9.341766 2.828501 36 H 4.067416 5.511467 6.830731 11.087165 2.770798 37 H 3.275189 6.411641 7.883459 10.193538 3.500324 38 H 3.766388 1.995260 4.085601 9.642670 1.934789 39 H 5.244086 3.549112 4.836452 11.459451 2.711752 40 H 7.577360 5.917075 5.377205 15.022871 4.726189 41 H 7.553296 5.225410 5.578982 13.927114 4.711021 42 H 6.368421 3.227688 2.152230 12.883756 3.923938 43 H 3.356289 7.348486 8.726864 7.732310 5.806787 44 H 7.160882 2.101082 2.149991 11.991490 4.924090 45 H 4.091011 8.426190 10.123718 5.633804 7.124231 46 H 2.469232 5.640032 7.810045 5.651285 4.737345 47 H 5.836280 9.794307 11.659143 3.490957 8.896545 48 H 4.854571 7.550470 9.738307 3.492779 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532122 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869877 2.494856 0.000000 16 C 3.169232 3.087477 1.393743 3.845158 4.491899 17 C 3.563912 3.640740 1.394828 3.624663 4.910497 18 C 3.672389 4.405046 5.888328 4.292729 2.217553 19 C 4.449003 4.387780 2.448857 4.867447 5.831146 20 C 4.741691 4.800293 2.438388 4.687048 6.166245 21 C 4.828878 2.528658 3.455445 6.032658 5.411104 22 C 3.915542 4.546483 6.180029 4.770693 2.436423 23 C 5.074822 5.075014 2.792775 5.196198 6.528079 24 C 4.939853 5.514887 7.018396 5.351131 3.585405 25 C 5.612362 3.474526 4.081998 6.530926 6.171119 26 C 6.159707 6.694675 8.324103 6.587912 4.722650 27 C 5.222594 5.699509 7.004516 5.437886 4.124355 28 C 7.352879 7.806957 9.420983 7.672592 5.972202 29 C 6.583863 6.969011 8.272486 6.705577 5.509122 30 C 7.536221 7.927388 9.399584 7.724842 6.301896 31 C 8.916898 9.250586 10.701075 9.038751 7.719117 32 H 1.093512 2.822674 2.633243 2.150217 2.110482 33 H 2.842507 1.091687 3.462193 4.181560 2.622861 34 H 2.745298 1.089040 2.864443 4.224427 3.066539 35 H 2.166711 4.187896 3.544120 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223911 2.423013 2.715581 3.777951 3.753979 39 H 3.749011 3.882311 2.129819 3.624636 4.935217 40 H 5.163142 5.067394 3.424257 5.650322 6.474470 41 H 5.621931 5.709009 3.422469 5.387534 7.021654 42 H 4.986070 2.864565 3.751015 6.271490 5.564695 43 H 4.950588 5.417281 7.179495 5.814158 3.496140 44 H 6.467932 4.457618 4.880137 7.254465 7.021469 45 H 6.339196 6.913928 8.605733 6.862300 4.846738 46 H 4.577655 5.051749 6.142385 4.721042 3.722654 47 H 8.289020 8.733358 10.412802 8.629350 6.866487 48 H 7.050420 7.368156 8.507803 7.059154 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755880 1.390624 8.133715 2.424378 0.000000 21 C 3.505461 4.151516 6.832460 4.226509 4.784585 22 C 6.653278 7.278621 1.367481 8.008335 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767524 1.475717 9.251501 9.140419 25 C 4.677929 4.178466 7.308235 5.290175 4.840820 26 C 9.121718 9.132127 2.510230 10.487128 10.499419 27 C 8.069257 7.525556 2.483456 9.376076 8.903919 28 C 10.310135 10.120148 3.780601 11.668337 11.500409 29 C 9.387508 8.690660 3.763104 10.676170 10.057457 30 C 10.430794 9.924642 4.269821 11.755859 11.302139 31 C 11.778248 11.143843 5.705175 13.088334 12.510923 32 H 2.753041 3.846057 4.310334 3.981412 4.816002 33 H 4.137739 4.473026 3.612488 5.461310 5.725209 34 H 2.924301 4.162969 4.688575 4.204468 5.161127 35 H 4.570967 3.833104 4.107391 5.593185 4.990921 36 H 3.385741 3.000773 5.355823 4.171945 3.851601 37 H 4.564666 4.627198 4.322437 5.532252 5.581774 38 H 3.997837 2.877108 4.909803 5.046639 4.191067 39 H 3.350238 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405895 4.636671 7.082465 4.054130 5.150389 43 H 7.570232 8.315719 2.212042 8.914963 9.572486 44 H 5.562508 4.717734 8.035607 6.057876 5.271282 45 H 9.260549 9.533792 2.740515 10.626437 10.873822 46 H 7.291199 6.553955 2.671806 8.555928 7.924030 47 H 11.250141 11.155541 4.655327 12.615967 12.533508 48 H 9.712330 8.761001 4.630356 10.947200 10.095569 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 4.794147 8.841912 0.000000 24 C 7.834517 2.538386 9.781425 0.000000 25 C 2.090525 7.713339 5.337681 8.010211 0.000000 26 C 8.959530 3.032861 11.088843 1.400356 9.212471 27 C 7.902155 3.763366 9.718278 1.400137 7.715901 28 C 9.988515 4.412962 12.186723 2.421563 10.029682 29 C 9.048572 4.946551 10.948245 2.421653 8.669351 30 C 10.029733 5.208998 12.124597 2.794299 9.784475 31 C 11.260957 6.620429 13.396121 4.229676 10.863974 32 H 4.832240 4.221901 4.843606 5.693701 5.970242 33 H 3.240225 3.838549 6.111541 4.607156 3.883932 34 H 2.645199 4.510102 5.149831 5.945732 4.135852 35 H 6.341657 4.878601 5.739958 4.914662 6.512259 36 H 6.020823 5.792180 4.341064 6.411270 6.495012 37 H 6.910523 4.658430 5.957321 5.393468 7.551778 38 H 3.706795 5.654387 5.090500 5.583088 3.187842 39 H 4.603468 7.258904 3.369687 7.386740 4.193911 40 H 4.714029 8.513589 2.161183 9.971235 6.017769 41 H 5.591611 9.418320 2.143918 9.810256 5.318381 42 H 1.080340 6.927825 4.875578 8.203957 3.149902 43 H 7.620473 1.079855 9.811905 2.943066 8.517489 44 H 3.134654 8.551715 5.900681 8.601793 1.080361 45 H 9.176185 2.746008 11.343092 2.161946 9.653905 46 H 7.212849 4.024195 8.803117 2.146125 6.907876 47 H 10.888800 5.076796 13.182737 3.404427 10.992123 48 H 9.315829 5.884822 11.089131 3.404744 8.698417 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146847 8.074009 7.525289 8.390099 33 H 5.748087 4.815025 6.820961 6.052661 6.952404 34 H 7.012030 6.349752 8.218316 7.659174 8.504251 35 H 6.209173 4.755851 7.159616 5.936226 7.043514 36 H 7.668914 6.417792 8.736819 7.656008 8.732627 37 H 6.493905 5.651920 7.607642 6.898560 7.785599 38 H 6.942341 5.169699 7.782319 6.244714 7.480556 39 H 8.779718 6.966937 9.660034 8.039428 9.332341 40 H 11.148917 10.203325 12.378842 11.530647 12.554985 41 H 11.191966 9.446550 12.120300 10.521554 11.816793 42 H 9.260724 8.437867 10.372137 9.642126 10.546239 43 H 2.930863 4.299473 4.259556 5.300438 5.284323 44 H 9.807606 8.157086 10.517446 8.991264 10.145399 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314913 0.000000 34 H 9.868285 2.595268 1.778606 0.000000 35 H 8.292824 3.058508 4.276905 4.727829 0.000000 36 H 10.020030 2.493836 4.742109 4.532869 1.776046 37 H 9.104513 2.475474 4.896661 4.856703 1.774496 38 H 8.646906 4.034885 2.568278 3.478297 3.477093 39 H 10.482635 4.300061 4.508516 4.619373 3.513606 40 H 13.914140 4.513233 6.141343 4.679415 6.470427 41 H 12.962085 5.791042 6.572839 6.161501 5.545214 42 H 11.825848 4.755011 3.634102 2.541519 6.740108 43 H 6.624516 5.157612 4.669506 5.284471 5.936720 44 H 11.129555 6.907436 4.773919 5.187481 7.119732 45 H 4.583949 6.830183 6.005095 7.066096 6.642519 46 H 4.598456 5.585191 4.269236 5.814591 3.952188 47 H 2.675067 8.948874 7.736498 9.076953 8.160373 48 H 2.675714 8.056728 6.502814 8.162303 6.180776 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976559 4.813245 0.000000 39 H 3.139695 4.681550 2.399557 0.000000 40 H 4.982721 6.188869 6.023464 4.948185 0.000000 41 H 4.513172 6.280417 4.739080 2.495003 4.297512 42 H 6.247144 7.042433 4.523529 5.259552 4.309741 43 H 6.831114 5.625383 6.642790 8.316917 9.352789 44 H 7.182436 8.308154 3.712036 4.569603 6.816169 45 H 7.950366 6.657775 7.495620 9.291906 11.200527 46 H 5.623820 5.094793 4.210671 5.939487 9.435426 47 H 9.705755 8.494658 8.828906 10.721136 13.289283 48 H 7.925056 7.345182 6.299320 8.004432 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047868 0.000000 43 H 10.461526 7.598403 0.000000 44 H 5.549839 4.165656 9.358824 0.000000 45 H 11.635806 9.355329 2.296806 10.330675 0.000000 46 H 8.422862 7.817699 4.765056 7.319281 4.294303 47 H 13.173596 11.225884 4.717130 11.489971 2.455646 48 H 10.456936 10.003114 6.316386 8.897076 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190700544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769370660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000002 -0.000004 -0.000005 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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3039 1916. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000002967 -0.000002184 2 9 0.000000262 -0.000001983 -0.000000457 3 9 -0.000000231 0.000001650 0.000000267 4 8 -0.000000053 0.000001426 0.000000602 5 7 0.000000002 -0.000000672 0.000002509 6 7 0.000000221 -0.000000307 -0.000001260 7 7 0.000000175 0.000000280 0.000003302 8 7 0.000000164 -0.000000775 0.000004949 9 7 -0.000000335 0.000001773 -0.000000241 10 6 -0.000000079 -0.000000044 0.000000132 11 6 -0.000000077 -0.000000143 -0.000001609 12 6 0.000000238 -0.000001043 0.000001261 13 6 -0.000000148 0.000000656 -0.000000228 14 6 -0.000000188 0.000000899 -0.000002827 15 6 0.000000148 -0.000001185 -0.000001313 16 6 -0.000000007 -0.000000616 0.000000181 17 6 -0.000000154 0.000002068 0.000000638 18 6 -0.000000037 -0.000001298 -0.000001601 19 6 0.000000226 -0.000000157 0.000000053 20 6 -0.000000525 0.000002391 0.000000496 21 6 0.000000358 -0.000001383 0.000003584 22 6 0.000000551 -0.000002846 -0.000001751 23 6 -0.000000204 0.000001423 -0.000000067 24 6 0.000000177 -0.000000694 -0.000001216 25 6 -0.000000052 0.000000348 0.000005129 26 6 0.000000312 -0.000001470 -0.000001662 27 6 -0.000000144 0.000000929 -0.000000827 28 6 -0.000000049 -0.000000947 -0.000001233 29 6 -0.000000251 0.000001344 -0.000000244 30 6 -0.000000065 0.000000694 -0.000000897 31 6 -0.000000160 0.000001179 -0.000000483 32 1 0.000000205 -0.000001208 -0.000001925 33 1 0.000000197 -0.000001262 0.000001426 34 1 0.000000299 -0.000002230 0.000000911 35 1 -0.000000310 0.000001899 -0.000002331 36 1 -0.000000260 0.000001515 -0.000002661 37 1 -0.000000154 0.000000634 -0.000003855 38 1 -0.000000254 0.000001618 0.000001609 39 1 -0.000000497 0.000002820 0.000000582 40 1 0.000000126 -0.000001068 -0.000000288 41 1 -0.000000552 0.000003600 0.000000684 42 1 0.000000362 -0.000002383 0.000003172 43 1 0.000000578 -0.000003718 -0.000001951 44 1 -0.000000140 0.000001336 0.000005603 45 1 0.000000355 -0.000002623 -0.000002109 46 1 -0.000000189 0.000001445 -0.000000300 47 1 0.000000245 -0.000001520 -0.000001665 48 1 -0.000000408 0.000002613 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005603 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000070 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -1.96D-11 DEPred=-4.53D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00208 0.00307 0.00370 0.00444 0.00601 Eigenvalues --- 0.00795 0.00968 0.01175 0.01498 0.01509 Eigenvalues --- 0.01716 0.01852 0.01938 0.02099 0.02102 Eigenvalues --- 0.02150 0.02165 0.02190 0.02199 0.02206 Eigenvalues --- 0.02211 0.02214 0.02223 0.02249 0.02256 Eigenvalues --- 0.02266 0.02277 0.02287 0.02319 0.02471 Eigenvalues --- 0.02515 0.02646 0.02794 0.03331 0.03899 Eigenvalues --- 0.04929 0.05093 0.05312 0.05579 0.05618 Eigenvalues --- 0.05688 0.05911 0.06463 0.06502 0.06774 Eigenvalues --- 0.07691 0.08234 0.08324 0.09304 0.12338 Eigenvalues --- 0.14562 0.15130 0.15598 0.15916 0.15958 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16086 0.16142 0.16355 0.17027 Eigenvalues --- 0.17558 0.19289 0.20027 0.21958 0.22155 Eigenvalues --- 0.22726 0.23005 0.23340 0.23975 0.24010 Eigenvalues --- 0.24251 0.24792 0.24862 0.24977 0.25097 Eigenvalues --- 0.25281 0.25803 0.25895 0.26553 0.27421 Eigenvalues --- 0.28336 0.28995 0.29607 0.30434 0.31834 Eigenvalues --- 0.32410 0.32676 0.33248 0.34512 0.34549 Eigenvalues --- 0.34586 0.34686 0.34766 0.34858 0.35071 Eigenvalues --- 0.35458 0.35488 0.35533 0.35595 0.35653 Eigenvalues --- 0.35714 0.35736 0.36003 0.36056 0.36238 Eigenvalues --- 0.36287 0.40196 0.41622 0.42043 0.42638 Eigenvalues --- 0.42909 0.43463 0.44455 0.45770 0.46403 Eigenvalues --- 0.46769 0.46878 0.47296 0.47749 0.47839 Eigenvalues --- 0.48130 0.49212 0.49824 0.50002 0.51823 Eigenvalues --- 0.52471 0.53627 0.54868 0.56329 0.61019 Eigenvalues --- 0.64560 0.65161 1.28221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.01913747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07880214D-03 Quartic linear search produced a step of -0.37163. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 -0.00000 0.00000 -0.00000 2.18377 A39 2.08227 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-3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.626288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707138 2.595517 2 9 0 -3.549903 -0.986235 1.770206 3 9 0 -6.992736 -0.953903 -1.394673 4 8 0 -0.814903 0.232471 -1.269223 5 7 0 -2.113595 2.018081 0.699664 6 7 0 1.554229 -1.055087 0.250581 7 7 0 -1.845295 2.724882 -0.422809 8 7 0 -3.653235 3.571444 0.626064 9 7 0 8.627939 0.999039 -1.668076 10 6 0 -1.513029 -0.224063 -0.137170 11 6 0 -0.879504 -1.583712 0.285859 12 6 0 -1.361780 0.816087 1.000582 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817893 -2.562564 -0.891194 15 6 0 0.487905 -1.412403 0.896636 16 6 0 -3.943215 -0.798706 0.489568 17 6 0 -3.470736 -0.253391 -1.767726 18 6 0 2.656779 -0.986631 1.076199 19 6 0 -5.286719 -0.979857 0.211892 20 6 0 -4.810255 -0.424948 -2.099529 21 6 0 -3.197485 2.528930 1.301364 22 6 0 2.414570 -1.304207 2.384053 23 6 0 -5.696308 -0.785230 -1.097851 24 6 0 3.951395 -0.574438 0.500172 25 6 0 -2.795510 3.643937 -0.420690 26 6 0 5.149795 -0.724841 1.208844 27 6 0 3.986526 -0.017625 -0.784005 28 6 0 6.354427 -0.319846 0.656979 29 6 0 5.185951 0.388854 -1.347081 30 6 0 6.375605 0.240355 -0.625627 31 6 0 7.621248 0.659725 -1.202527 32 1 0 -1.532491 -2.000850 1.057463 33 1 0 -0.306853 1.078876 1.099832 34 1 0 -1.726889 0.428190 1.950444 35 1 0 -0.157120 -2.177670 -1.668626 36 1 0 -1.813191 -2.713654 -1.315793 37 1 0 -0.436485 -3.528715 -0.552619 38 1 0 -1.008379 1.180240 -1.368701 39 1 0 -2.756867 0.021737 -2.534262 40 1 0 -5.984100 -1.260570 0.990676 41 1 0 -5.164522 -0.283319 -3.113210 42 1 0 -3.605908 2.119132 2.213718 43 1 0 3.099177 -1.311067 3.219131 44 1 0 -2.864382 4.390466 -1.198592 45 1 0 5.151001 -1.172928 2.196276 46 1 0 3.059618 0.093971 -1.333899 47 1 0 7.278043 -0.440983 1.211316 48 1 0 5.205149 0.821715 -2.340803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602038 4.266568 6.291966 0.000000 5 N 5.072407 3.497851 6.084813 2.958297 0.000000 6 N 2.560201 5.325990 8.704465 3.095222 4.806140 7 N 5.961617 4.635450 6.401103 2.826701 1.353329 8 N 7.156758 4.700231 5.976153 4.774618 2.188342 9 N 9.349086 12.808706 15.744657 9.482298 11.046502 10 C 3.851486 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371220 2.391856 3.829769 12 C 3.662324 2.937443 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126953 6.400778 2.820485 5.019161 15 C 1.745602 4.153148 7.837111 3.015603 4.309852 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249061 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245363 9.960894 4.363461 5.650359 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397005 4.108330 2.353686 4.133334 4.590844 21 C 5.939792 3.563762 5.814006 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112466 5.863365 23 C 7.495021 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619189 11.113435 5.147763 6.598869 25 C 7.097427 5.177609 6.301229 4.034962 2.088925 26 C 4.707195 8.721708 12.420620 6.529539 7.780728 27 C 4.968482 8.016231 11.036019 4.832360 6.599762 28 C 6.081088 9.988949 13.518804 7.444098 8.784938 29 C 6.286964 9.376753 12.252578 6.003396 7.754156 30 C 6.760402 10.283981 13.443594 7.219257 8.774009 31 C 8.191660 11.676512 14.704055 8.447226 10.011525 32 H 2.776255 2.367995 6.076458 3.303956 4.076458 33 H 3.337246 3.902751 7.419958 2.566503 2.075226 34 H 3.340745 2.314404 6.389768 3.352057 2.059550 35 H 4.386969 4.975546 6.949698 2.530016 5.200088 36 H 4.788836 3.939991 5.470889 3.111013 5.151856 37 H 3.828914 4.642531 7.093880 3.847498 5.928563 38 H 5.213376 4.583197 6.353563 0.972417 2.490304 39 H 6.455409 4.491476 4.493675 2.327221 3.854539 40 H 6.946827 2.570650 2.607926 5.835831 5.080851 41 H 8.349688 5.191227 2.597194 4.752422 5.398389 42 H 5.817873 3.137379 5.825344 4.845625 2.128279 43 H 2.453021 6.812868 11.102317 6.152061 6.678618 44 H 8.044407 6.180017 6.756036 4.636191 3.129739 45 H 4.441315 8.713330 12.665434 7.041082 8.074450 46 H 4.896156 7.381605 10.107005 3.877535 5.882153 47 H 6.782587 10.856062 14.515832 8.491312 9.721711 48 H 7.107834 9.839716 12.362700 6.143005 8.014970 6 7 8 9 10 6 N 0.000000 7 N 5.128195 0.000000 8 N 6.975919 2.255094 0.000000 9 N 7.611705 10.687275 12.755688 0.000000 10 C 3.201410 2.981320 4.423672 10.328547 0.000000 11 C 2.490733 4.472018 5.863868 10.043901 1.558509 12 C 3.544983 2.429676 3.603195 10.341649 1.548958 13 C 4.650865 3.361914 4.202161 11.775636 1.536027 14 C 3.033661 5.406664 6.925841 10.124836 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508606 4.201116 4.381886 12.881041 2.574649 17 C 5.474172 3.649791 4.515850 12.163736 2.547977 18 C 1.379111 6.024203 7.797111 6.865033 4.409204 19 C 6.841471 5.096208 4.853261 14.179845 3.864428 20 C 6.813718 4.639376 4.973801 13.520316 3.842252 21 C 6.043849 2.199906 1.323091 12.288157 3.533517 22 C 2.313861 6.500653 7.980022 7.767281 4.790545 23 C 7.379795 5.254224 5.111422 14.446205 4.328699 24 C 2.457585 6.733426 8.662250 5.389545 5.512613 25 C 6.438297 1.321959 1.355227 11.791804 4.084920 26 C 3.735695 7.968322 9.812799 4.831762 6.815846 27 C 2.839500 6.454606 8.557783 4.833001 5.541311 28 C 4.873154 8.813158 10.737615 3.509159 7.908016 29 C 4.222190 7.466574 9.599656 3.510362 6.834903 30 C 5.068686 8.590530 10.641452 2.595248 7.917375 31 C 6.469993 9.720507 11.787103 1.159870 9.238565 32 H 3.327667 4.962015 5.977802 10.939024 2.141144 33 H 2.956121 2.719297 4.199479 9.354047 2.163952 34 H 3.981882 3.304716 3.917248 10.983717 2.197568 35 H 2.805755 5.332636 7.109200 9.341774 2.828502 36 H 4.067418 5.511454 6.830741 11.087172 2.770796 37 H 3.275196 6.411635 7.883465 10.193556 3.500324 38 H 3.766394 1.995259 4.085609 9.642670 1.934789 39 H 5.244087 3.549111 4.836482 11.459460 2.711752 40 H 7.577359 5.917050 5.377195 15.022866 4.726188 41 H 7.553299 5.225399 5.579011 13.927126 4.711021 42 H 6.368406 3.227688 2.152230 12.883709 3.923950 43 H 3.356289 7.348497 8.726853 7.732308 5.806787 44 H 7.160885 2.101082 2.149991 11.991481 4.924088 45 H 4.091012 8.426190 10.123694 5.633805 7.124227 46 H 2.469232 5.640031 7.810036 5.651285 4.737342 47 H 5.836281 9.794302 11.659113 3.490957 8.896540 48 H 4.854572 7.550463 9.738289 3.492778 7.147277 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845170 4.491898 17 C 3.563909 3.640743 1.394828 3.624660 4.910496 18 C 3.672389 4.405035 5.888326 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867460 5.831145 20 C 4.741689 4.800295 2.438388 4.687049 6.166244 21 C 4.828883 2.528658 3.455459 6.032667 5.411101 22 C 3.915542 4.546478 6.180027 4.770694 2.436423 23 C 5.074822 5.075014 2.792774 5.196205 6.528078 24 C 4.939854 5.514872 7.018394 5.351136 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171121 26 C 6.159708 6.694658 8.324100 6.587919 4.722651 27 C 5.222594 5.699492 7.004515 5.437890 4.124355 28 C 7.352880 7.806937 9.420981 7.672600 5.972202 29 C 6.583864 6.968991 8.272485 6.705583 5.509122 30 C 7.536222 7.927368 9.399582 7.724849 6.301897 31 C 8.916899 9.250564 10.701073 9.038759 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864445 4.224428 3.066531 35 H 2.166711 4.187894 3.544127 1.090488 2.753590 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777946 3.753986 39 H 3.749005 3.882317 2.129819 3.624624 4.935216 40 H 5.163147 5.067390 3.424257 5.650338 6.474469 41 H 5.621927 5.709012 3.422469 5.387531 7.021653 42 H 4.986078 2.864566 3.751039 6.271506 5.564688 43 H 4.950588 5.417277 7.179493 5.814159 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339197 6.913912 8.605730 6.862306 4.846738 46 H 4.577654 5.051734 6.142386 4.721044 3.722654 47 H 8.289022 8.733337 10.412799 8.629359 6.866488 48 H 7.050421 7.368137 8.507803 7.059160 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505465 4.151540 6.832443 4.226515 4.784610 22 C 6.653273 7.278620 1.367481 8.008329 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767527 1.475717 9.251498 9.140422 25 C 4.677913 4.178470 7.308235 5.290156 4.840819 26 C 9.121712 9.132129 2.510230 10.487123 10.499422 27 C 8.069254 7.525560 2.483456 9.376075 8.903925 28 C 10.310129 10.120150 3.780601 11.668333 11.500413 29 C 9.387505 8.690665 3.763104 10.676169 10.057464 30 C 10.430789 9.924647 4.269821 11.755856 11.302145 31 C 11.778242 11.143848 5.705175 13.088331 12.510930 32 H 2.753043 3.846049 4.310333 3.981412 4.815995 33 H 4.137737 4.473028 3.612477 5.461308 5.725210 34 H 2.924300 4.162973 4.688558 4.204467 5.161131 35 H 4.570980 3.833109 4.107391 5.593200 4.990930 36 H 3.385758 3.000765 5.355825 4.171962 3.851598 37 H 4.564675 4.627192 4.322444 5.532262 5.581770 38 H 3.997831 2.877104 4.909812 5.046631 4.191062 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405914 4.636705 7.082441 4.054154 5.150427 43 H 7.570225 8.315719 2.212043 8.914955 9.572485 44 H 5.562487 4.717731 8.035612 6.057850 5.271273 45 H 9.260542 9.533793 2.740514 10.626431 10.873823 46 H 7.291198 6.553961 2.671806 8.555929 7.924037 47 H 11.250134 11.155543 4.655327 12.615961 12.533511 48 H 9.712328 8.761007 4.630357 10.947200 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794164 8.841908 0.000000 24 C 7.834494 2.538386 9.781426 0.000000 25 C 2.090525 7.713343 5.337668 8.010207 0.000000 26 C 8.959501 3.032859 11.088842 1.400356 9.212463 27 C 7.902134 3.763367 9.718281 1.400137 7.715896 28 C 9.988482 4.412961 12.186723 2.421563 10.029671 29 C 9.048546 4.946552 10.948249 2.421653 8.669342 30 C 10.029702 5.208997 12.124599 2.794299 9.784463 31 C 11.260922 6.620429 13.396124 4.229676 10.863960 32 H 4.832246 4.221900 4.843602 5.693701 5.970241 33 H 3.240220 3.838548 6.111541 4.607137 3.883934 34 H 2.645196 4.510089 5.149833 5.945710 4.135850 35 H 6.341667 4.878599 5.739972 4.914665 6.512262 36 H 6.020836 5.792181 4.341073 6.411273 6.495008 37 H 6.910531 4.658433 5.957325 5.393479 7.551777 38 H 3.706804 5.654399 5.090492 5.583095 3.187847 39 H 4.603497 7.258906 3.369686 7.386745 4.193927 40 H 4.714028 8.513581 2.161183 9.971231 6.017745 41 H 5.591640 9.418320 2.143918 9.810261 5.318386 42 H 1.080340 6.927801 4.875611 8.203926 3.149902 43 H 7.620457 1.079855 9.811900 2.943066 8.517494 44 H 3.134654 8.551724 5.900660 8.601796 1.080361 45 H 9.176155 2.746006 11.343089 2.161946 9.653897 46 H 7.212834 4.024197 8.803122 2.146125 6.907875 47 H 10.888764 5.076794 13.182736 3.404427 10.992110 48 H 9.315804 5.884823 11.089137 3.404744 8.698409 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390100 33 H 5.748067 4.815003 6.820937 6.052636 6.952378 34 H 7.012007 6.349731 8.218290 7.659151 8.504225 35 H 6.209177 4.755854 7.159622 5.936231 7.043520 36 H 7.668920 6.417794 8.736825 7.656012 8.732633 37 H 6.493919 5.651930 7.607657 6.898573 7.785614 38 H 6.942346 5.169703 7.782323 6.244717 7.480559 39 H 8.779722 6.966944 9.660040 8.039437 9.332348 40 H 11.148911 10.203323 12.378835 11.530644 12.554980 41 H 11.191971 9.446559 12.120307 10.521565 11.816803 42 H 9.260685 8.437840 10.372094 9.642093 10.546198 43 H 2.930861 4.299474 4.259553 5.300438 5.284322 44 H 9.807606 8.157088 10.517443 8.991263 10.145396 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314920 0.000000 34 H 9.868257 2.595273 1.778606 0.000000 35 H 8.292831 3.058508 4.276899 4.727827 0.000000 36 H 10.020037 2.493837 4.742107 4.532873 1.776047 37 H 9.104530 2.475473 4.896661 4.856704 1.774496 38 H 8.646907 4.034885 2.568281 3.478299 3.477090 39 H 10.482643 4.300052 4.508520 4.619378 3.513602 40 H 13.914135 4.513236 6.141340 4.679414 6.470445 41 H 12.962096 5.791034 6.572841 6.161506 5.545220 42 H 11.825803 4.755022 3.634095 2.541517 6.740122 43 H 6.624515 5.157611 4.669507 5.284458 5.936719 44 H 11.129549 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830184 6.005079 7.066073 6.642523 46 H 4.598456 5.585190 4.269216 5.814574 3.952189 47 H 2.675067 8.948875 7.736475 9.076926 8.160379 48 H 2.675714 8.056728 6.502788 8.162280 6.180781 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139674 4.681537 2.399557 0.000000 40 H 4.982744 6.188883 6.023455 4.948185 0.000000 41 H 4.513164 6.280410 4.739076 2.495003 4.297512 42 H 6.247168 7.042446 4.523539 5.259587 4.309758 43 H 6.831115 5.625386 6.642803 8.316919 9.352780 44 H 7.182426 8.308151 3.712038 4.569613 6.816138 45 H 7.950372 6.657789 7.495626 9.291910 11.200519 46 H 5.623820 5.094800 4.210676 5.939494 9.435426 47 H 9.705763 8.494675 8.828909 10.721142 13.289276 48 H 7.925059 7.345194 6.299321 8.004442 11.858919 41 42 43 44 45 41 H 0.000000 42 H 6.047910 0.000000 43 H 10.461526 7.598374 0.000000 44 H 5.549835 4.165655 9.358835 0.000000 45 H 11.635808 9.355288 2.296801 10.330674 0.000000 46 H 8.422872 7.817679 4.765058 7.319286 4.294303 47 H 13.173602 11.225836 4.717127 11.489966 2.455646 48 H 10.456949 10.003083 6.316386 8.897075 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194514591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773184806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 107. 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 107. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3425 3147. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000463 -0.000002989 -0.000001930 2 9 0.000000313 -0.000002022 -0.000000375 3 9 -0.000000225 0.000001664 0.000000242 4 8 -0.000000228 0.000001433 0.000000521 5 7 0.000000263 -0.000000896 0.000002799 6 7 0.000000088 -0.000000343 -0.000001407 7 7 0.000000091 0.000000610 0.000003752 8 7 0.000000091 -0.000000718 0.000004660 9 7 -0.000000341 0.000001685 -0.000000256 10 6 -0.000000023 0.000000166 0.000000099 11 6 -0.000000018 -0.000000331 -0.000001577 12 6 0.000000178 -0.000001103 0.000001326 13 6 -0.000000078 0.000000528 0.000000171 14 6 -0.000000184 0.000001003 -0.000002666 15 6 0.000000131 -0.000001053 -0.000001603 16 6 0.000000013 -0.000000522 -0.000000239 17 6 -0.000000250 0.000002062 0.000000492 18 6 0.000000166 -0.000001322 -0.000001468 19 6 0.000000114 -0.000000227 -0.000000068 20 6 -0.000000404 0.000002460 0.000000449 21 6 0.000000259 -0.000001521 0.000003479 22 6 0.000000397 -0.000002766 -0.000001833 23 6 -0.000000249 0.000001272 0.000000253 24 6 0.000000083 -0.000000639 -0.000001255 25 6 -0.000000114 0.000000587 0.000004774 26 6 0.000000151 -0.000001491 -0.000001629 27 6 -0.000000158 0.000000791 -0.000000561 28 6 0.000000140 -0.000000953 -0.000001254 29 6 -0.000000391 0.000001459 -0.000000451 30 6 -0.000000214 0.000000526 -0.000000653 31 6 0.000000132 0.000001375 -0.000000624 32 1 0.000000156 -0.000001204 -0.000001922 33 1 0.000000203 -0.000001289 0.000001387 34 1 0.000000377 -0.000002223 0.000000878 35 1 -0.000000317 0.000001888 -0.000002363 36 1 -0.000000265 0.000001499 -0.000002679 37 1 -0.000000139 0.000000608 -0.000003850 38 1 -0.000000211 0.000001514 0.000001626 39 1 -0.000000449 0.000002958 0.000000601 40 1 0.000000161 -0.000001099 -0.000000309 41 1 -0.000000551 0.000003633 0.000000672 42 1 0.000000386 -0.000002565 0.000003147 43 1 0.000000530 -0.000003750 -0.000001950 44 1 -0.000000113 0.000001386 0.000005650 45 1 0.000000382 -0.000002614 -0.000002158 46 1 -0.000000217 0.000001478 -0.000000311 47 1 0.000000241 -0.000001539 -0.000001698 48 1 -0.000000373 0.000002592 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000091 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= -5.46D-12 DEPred=-1.63D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00217 0.00252 0.00305 0.00531 0.00658 Eigenvalues --- 0.00802 0.00968 0.01206 0.01496 0.01507 Eigenvalues --- 0.01688 0.01830 0.01957 0.02099 0.02103 Eigenvalues --- 0.02152 0.02165 0.02185 0.02196 0.02201 Eigenvalues --- 0.02211 0.02215 0.02219 0.02251 0.02254 Eigenvalues --- 0.02265 0.02279 0.02288 0.02317 0.02476 Eigenvalues --- 0.02515 0.02651 0.02813 0.03373 0.03891 Eigenvalues --- 0.04916 0.05165 0.05327 0.05574 0.05618 Eigenvalues --- 0.05690 0.05905 0.06480 0.06510 0.06802 Eigenvalues --- 0.07664 0.08260 0.08303 0.09314 0.12438 Eigenvalues --- 0.14477 0.15031 0.15467 0.15925 0.15957 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16024 0.16088 0.16144 0.16334 0.16981 Eigenvalues --- 0.17428 0.19305 0.20233 0.21948 0.22161 Eigenvalues --- 0.22745 0.22970 0.23317 0.23931 0.24009 Eigenvalues --- 0.24239 0.24783 0.24826 0.24989 0.25233 Eigenvalues --- 0.25425 0.25819 0.25951 0.26545 0.27382 Eigenvalues --- 0.28323 0.29029 0.29616 0.30522 0.31835 Eigenvalues --- 0.32441 0.32921 0.33402 0.34513 0.34552 Eigenvalues --- 0.34588 0.34681 0.34829 0.34886 0.35071 Eigenvalues --- 0.35473 0.35487 0.35542 0.35598 0.35651 Eigenvalues --- 0.35714 0.35731 0.36002 0.36052 0.36238 Eigenvalues --- 0.36373 0.40381 0.41666 0.42081 0.42629 Eigenvalues --- 0.42930 0.43462 0.44357 0.45764 0.46340 Eigenvalues --- 0.46743 0.46946 0.47340 0.47772 0.47828 Eigenvalues --- 0.48130 0.49227 0.49813 0.49891 0.51884 Eigenvalues --- 0.52462 0.53607 0.54939 0.56307 0.61021 Eigenvalues --- 0.64585 0.65360 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.95574262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36585 0.63415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.573501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707123 2.595525 2 9 0 -3.549907 -0.986244 1.770203 3 9 0 -6.992729 -0.953917 -1.394686 4 8 0 -0.814900 0.232479 -1.269214 5 7 0 -2.113604 2.018085 0.699668 6 7 0 1.554231 -1.055081 0.250585 7 7 0 -1.845293 2.724891 -0.422800 8 7 0 -3.653252 3.571438 0.626052 9 7 0 8.627944 0.999016 -1.668090 10 6 0 -1.513030 -0.224058 -0.137164 11 6 0 -0.879503 -1.583705 0.285867 12 6 0 -1.361788 0.816092 1.000590 13 6 0 -2.998513 -0.432734 -0.467575 14 6 0 -0.817891 -2.562558 -0.891184 15 6 0 0.487907 -1.412393 0.896642 16 6 0 -3.943215 -0.798712 0.489565 17 6 0 -3.470732 -0.253388 -1.767725 18 6 0 2.656782 -0.986624 1.076201 19 6 0 -5.286717 -0.979869 0.211884 20 6 0 -4.810249 -0.424949 -2.099534 21 6 0 -3.197505 2.528925 1.301355 22 6 0 2.414574 -1.304195 2.384058 23 6 0 -5.696303 -0.785240 -1.097859 24 6 0 3.951398 -0.574436 0.500172 25 6 0 -2.795514 3.643940 -0.420690 26 6 0 5.149800 -0.724858 1.208834 27 6 0 3.986526 -0.017610 -0.783999 28 6 0 6.354433 -0.319869 0.656966 29 6 0 5.185951 0.388863 -1.347079 30 6 0 6.375608 0.240345 -0.625635 31 6 0 7.621251 0.659708 -1.202538 32 1 0 -1.532489 -2.000842 1.057472 33 1 0 -0.306862 1.078883 1.099845 34 1 0 -1.726901 0.428195 1.950450 35 1 0 -0.157119 -2.177664 -1.668617 36 1 0 -1.813188 -2.713652 -1.315781 37 1 0 -0.436479 -3.528708 -0.552609 38 1 0 -1.008376 1.180248 -1.368691 39 1 0 -2.756862 0.021746 -2.534259 40 1 0 -5.984100 -1.260588 0.990664 41 1 0 -5.164513 -0.283318 -3.113215 42 1 0 -3.605937 2.119122 2.213703 43 1 0 3.099182 -1.311052 3.219134 44 1 0 -2.864380 4.390470 -1.198592 45 1 0 5.151008 -1.172956 2.196261 46 1 0 3.059615 0.094001 -1.333886 47 1 0 7.278051 -0.441021 1.211295 48 1 0 5.205146 0.821735 -2.340797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602034 4.266568 6.291967 0.000000 5 N 5.072407 3.497858 6.084816 2.958296 0.000000 6 N 2.560201 5.325993 8.704463 3.095219 4.806145 7 N 5.961612 4.635460 6.401116 2.826702 1.353329 8 N 7.156761 4.700237 5.976147 4.774612 2.188342 9 N 9.349086 12.808714 15.744654 9.482299 11.046521 10 C 3.851486 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113080 6.371219 2.391856 3.829769 12 C 3.662324 2.937445 6.370069 2.406595 1.449333 13 C 5.013324 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126943 6.400771 2.820487 5.019161 15 C 1.745602 4.153149 7.837110 3.015600 4.309854 16 C 5.232681 1.352736 3.588040 3.734034 3.365408 17 C 6.249062 3.613902 3.610313 2.745546 3.617930 18 C 2.534771 6.245368 9.960894 4.363457 5.650366 19 C 6.540183 2.333433 2.343548 4.864215 4.392529 20 C 7.397008 4.108330 2.353686 4.133334 4.590843 21 C 5.939797 3.563765 5.813997 4.190262 1.340830 22 C 1.715963 6.004410 10.143912 5.112461 5.863370 23 C 7.495025 3.587925 1.340626 4.989309 4.891367 24 C 3.982236 7.619195 11.113434 5.147760 6.598880 25 C 7.097424 5.177618 6.301236 4.034958 2.088925 26 C 4.707195 8.721717 12.420620 6.529538 7.780747 27 C 4.968481 8.016235 11.036016 4.832357 6.599766 28 C 6.081089 9.988959 13.518803 7.444098 8.784959 29 C 6.286964 9.376758 12.252575 6.003394 7.754163 30 C 6.760401 10.283988 13.443591 7.219257 8.774024 31 C 8.191660 11.676520 14.704052 8.447226 10.011542 32 H 2.776256 2.367989 6.076459 3.303956 4.076457 33 H 3.337241 3.902752 7.419959 2.566504 2.075225 34 H 3.340750 2.314406 6.389767 3.352057 2.059551 35 H 4.386970 4.975538 6.949688 2.530017 5.200088 36 H 4.788836 3.939978 5.470881 3.111018 5.151856 37 H 3.828915 4.642522 7.093874 3.847499 5.928563 38 H 5.213370 4.583200 6.353568 0.972417 2.490302 39 H 6.455410 4.491476 4.493675 2.327222 3.854534 40 H 6.946832 2.570650 2.607926 5.835831 5.080858 41 H 8.349691 5.191227 2.597194 4.752422 5.398387 42 H 5.817882 3.137377 5.825324 4.845618 2.128278 43 H 2.453021 6.812876 11.102322 6.152056 6.678622 44 H 8.044403 6.180028 6.756049 4.636188 3.129739 45 H 4.441316 8.713340 12.665434 7.041081 8.074473 46 H 4.896155 7.381604 10.107001 3.877529 5.882146 47 H 6.782587 10.856073 14.515832 8.491313 9.721736 48 H 7.107834 9.839719 12.362695 6.143002 8.014972 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687286 12.755713 0.000000 10 C 3.201412 2.981322 4.423668 10.328552 0.000000 11 C 2.490732 4.472019 5.863864 10.043900 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650865 3.361921 4.202153 11.775638 1.536027 14 C 3.033659 5.406668 6.925835 10.124830 2.553497 15 C 1.296962 4.929692 6.485444 8.868650 2.546496 16 C 5.508607 4.201127 4.381885 12.881046 2.574649 17 C 5.474170 3.649797 4.515836 12.163733 2.547977 18 C 1.379111 6.024203 7.797121 6.865033 4.409205 19 C 6.841471 5.096221 4.853260 14.179848 3.864428 20 C 6.813716 4.639384 4.973788 13.520312 3.842252 21 C 6.043857 2.199906 1.323091 12.288184 3.533512 22 C 2.313861 6.500649 7.980030 7.767281 4.790545 23 C 7.379794 5.254236 5.111415 14.446203 4.328699 24 C 2.457585 6.733428 8.662264 5.389545 5.512616 25 C 6.438298 1.321959 1.355227 11.791820 4.084919 26 C 3.735694 7.968332 9.812824 4.831762 6.815850 27 C 2.839502 6.454602 8.557787 4.833002 5.541311 28 C 4.873153 8.813170 10.737643 3.509159 7.908021 29 C 4.222191 7.466573 9.599664 3.510363 6.834904 30 C 5.068685 8.590537 10.641472 2.595248 7.917379 31 C 6.469993 9.720516 11.787126 1.159870 9.238569 32 H 3.327667 4.962016 5.977798 10.939023 2.141144 33 H 2.956130 2.719294 4.199481 9.354068 2.163952 34 H 3.981893 3.304716 3.917249 10.983737 2.197568 35 H 2.805753 5.332638 7.109193 9.341768 2.828501 36 H 4.067416 5.511460 6.830732 11.087167 2.770797 37 H 3.275191 6.411638 7.883460 10.193544 3.500324 38 H 3.766391 1.995259 4.085603 9.642673 1.934789 39 H 5.244085 3.549114 4.836465 11.459455 2.711753 40 H 7.577360 5.917064 5.377199 15.022869 4.726188 41 H 7.553296 5.225407 5.578994 13.927118 4.711021 42 H 6.368416 3.227688 2.152230 12.883742 3.923943 43 H 3.356289 7.348493 8.726863 7.732308 5.806788 44 H 7.160884 2.101082 2.149991 11.991492 4.924088 45 H 4.091009 8.426204 10.123726 5.633805 7.124232 46 H 2.469235 5.640016 7.810027 5.651285 4.737340 47 H 5.836279 9.794319 11.659148 3.490957 8.896546 48 H 4.854573 7.550457 9.738290 3.492779 7.147277 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845163 4.491899 17 C 3.563910 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405044 5.888327 4.292729 2.217553 19 C 4.449003 4.387779 2.448857 4.867451 5.831145 20 C 4.741689 4.800295 2.438388 4.687047 6.166244 21 C 4.828879 2.528658 3.455450 6.032661 5.411104 22 C 3.915542 4.546483 6.180029 4.770693 2.436423 23 C 5.074821 5.075014 2.792775 5.196199 6.528079 24 C 4.939853 5.514883 7.018396 5.351132 3.585406 25 C 5.612361 3.474526 4.081994 6.530925 6.171120 26 C 6.159706 6.694675 8.324103 6.587909 4.722649 27 C 5.222595 5.699498 7.004514 5.437892 4.124356 28 C 7.352878 7.806956 9.420983 7.672591 5.972201 29 C 6.583865 6.969000 8.272485 6.705583 5.509123 30 C 7.536221 7.927383 9.399583 7.724843 6.301896 31 C 8.916898 9.250580 10.701075 9.038753 7.719117 32 H 1.093512 2.822675 2.633241 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181560 2.622862 34 H 2.745298 1.089040 2.864444 4.224428 3.066537 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223911 2.423015 2.715578 3.777949 3.753982 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163144 5.067392 3.424257 5.650327 6.474469 41 H 5.621928 5.709011 3.422469 5.387530 7.021653 42 H 4.986073 2.864565 3.751024 6.271496 5.564693 43 H 4.950588 5.417281 7.179495 5.814158 3.496140 44 H 6.467930 4.457618 4.880130 7.254462 7.021471 45 H 6.339194 6.913932 8.605733 6.862292 4.846736 46 H 4.577658 5.051733 6.142383 4.721053 3.722656 47 H 8.289019 8.733359 10.412802 8.629346 6.866487 48 H 7.050423 7.368143 8.507801 7.059164 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505461 4.151526 6.832456 4.226510 4.784596 22 C 6.653277 7.278621 1.367481 8.008334 8.548317 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897805 7.767525 1.475717 9.251500 9.140419 25 C 4.677921 4.178467 7.308238 5.290166 4.840819 26 C 9.121717 9.132128 2.510230 10.487127 10.499420 27 C 8.069255 7.525557 2.483456 9.376074 8.903920 28 C 10.310134 10.120149 3.780601 11.668336 11.500411 29 C 9.387506 8.690661 3.763104 10.676169 10.057460 30 C 10.430792 9.924644 4.269821 11.755858 11.302141 31 C 11.778246 11.143845 5.705175 13.088333 12.510926 32 H 2.753041 3.846053 4.310334 3.981412 4.815998 33 H 4.137738 4.473028 3.612487 5.461309 5.725210 34 H 2.924301 4.162971 4.688571 4.204467 5.161129 35 H 4.570972 3.833105 4.107389 5.593190 4.990923 36 H 3.385747 3.000767 5.355823 4.171951 3.851597 37 H 4.564668 4.627193 4.322438 5.532254 5.581770 38 H 3.997834 2.877106 4.909808 5.046635 4.191065 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405901 4.636685 7.082458 4.054139 5.150405 43 H 7.570231 8.315719 2.212042 8.914961 9.572486 44 H 5.562497 4.717731 8.035611 6.057863 5.271277 45 H 9.260549 9.533792 2.740514 10.626436 10.873822 46 H 7.291196 6.553956 2.671806 8.555926 7.924032 47 H 11.250141 11.155542 4.655327 12.615966 12.533509 48 H 9.712328 8.761003 4.630356 10.947199 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794153 8.841911 0.000000 24 C 7.834511 2.538386 9.781425 0.000000 25 C 2.090525 7.713343 5.337674 8.010212 0.000000 26 C 8.959529 3.032861 11.088843 1.400356 9.212479 27 C 7.902141 3.763365 9.718279 1.400137 7.715893 28 C 9.988513 4.412962 12.186723 2.421563 10.029689 29 C 9.048558 4.946550 10.948246 2.421653 8.669343 30 C 10.029725 5.208997 12.124597 2.794298 9.784474 31 C 11.260947 6.620429 13.396122 4.229676 10.863974 32 H 4.832241 4.221901 4.843603 5.693701 5.970240 33 H 3.240223 3.838551 6.111541 4.607152 3.883933 34 H 2.645198 4.510100 5.149832 5.945726 4.135851 35 H 6.341661 4.878599 5.739963 4.914662 6.512259 36 H 6.020826 5.792180 4.341065 6.411270 6.495008 37 H 6.910525 4.658430 5.957320 5.393471 7.551776 38 H 3.706799 5.654393 5.090496 5.583092 3.187843 39 H 4.603482 7.258905 3.369686 7.386742 4.193919 40 H 4.714027 8.513587 2.161183 9.971234 6.017757 41 H 5.591624 9.418320 2.143918 9.810257 5.318383 42 H 1.080340 6.927819 4.875591 8.203948 3.149902 43 H 7.620470 1.079855 9.811904 2.943065 8.517494 44 H 3.134654 8.551721 5.900670 8.601797 1.080361 45 H 9.176189 2.746009 11.343091 2.161946 9.653918 46 H 7.212829 4.024194 8.803118 2.146125 6.907860 47 H 10.888800 5.076796 13.182737 3.404427 10.992134 48 H 9.315810 5.884821 11.089133 3.404744 8.698403 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525290 8.390099 33 H 5.748088 4.815012 6.820960 6.052648 6.952397 34 H 7.012028 6.349740 8.218313 7.659163 8.504243 35 H 6.209168 4.755857 7.159612 5.936232 7.043515 36 H 7.668911 6.417797 8.736817 7.656013 8.732628 37 H 6.493903 5.651931 7.607641 6.898570 7.785604 38 H 6.942348 5.169697 7.782326 6.244714 7.480559 39 H 8.779719 6.966939 9.660037 8.039431 9.332344 40 H 11.148916 10.203323 12.378841 11.530645 12.554983 41 H 11.191967 9.446553 12.120302 10.521558 11.816796 42 H 9.260719 8.437851 10.372130 9.642109 10.546226 43 H 2.930864 4.299471 4.259555 5.300436 5.284321 44 H 9.807618 8.157081 10.517457 8.991259 10.145402 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266296 3.314916 0.000000 34 H 9.868277 2.595270 1.778606 0.000000 35 H 8.292826 3.058508 4.276903 4.727829 0.000000 36 H 10.020031 2.493837 4.742108 4.532870 1.776047 37 H 9.104518 2.475473 4.896662 4.856703 1.774496 38 H 8.646909 4.034885 2.568280 3.478298 3.477092 39 H 10.482639 4.300056 4.508520 4.619376 3.513602 40 H 13.914139 4.513234 6.141342 4.679414 6.470434 41 H 12.962089 5.791038 6.572841 6.161504 5.545214 42 H 11.825834 4.755015 3.634099 2.541518 6.740113 43 H 6.624514 5.157612 4.669508 5.284469 5.936718 44 H 11.129558 6.907433 4.773921 5.187480 7.119731 45 H 4.583950 6.830180 6.005102 7.066098 6.642510 46 H 4.598456 5.585193 4.269216 5.814576 3.952200 47 H 2.675067 8.948873 7.736500 9.076952 8.160367 48 H 2.675715 8.056730 6.502797 8.162289 6.180786 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139683 4.681542 2.399558 0.000000 40 H 4.982729 6.188873 6.023460 4.948185 0.000000 41 H 4.513166 6.280411 4.739079 2.495003 4.297512 42 H 6.247152 7.042437 4.523533 5.259568 4.309747 43 H 6.831114 5.625383 6.642796 8.316918 9.352787 44 H 7.182429 8.308151 3.712035 4.569608 6.816154 45 H 7.950359 6.657767 7.495629 9.291907 11.200525 46 H 5.623829 5.094810 4.210665 5.939488 9.435424 47 H 9.705751 8.494654 8.828914 10.721139 13.289282 48 H 7.925064 7.345196 6.299316 8.004435 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461526 7.598395 0.000000 44 H 5.549837 4.165655 9.358831 0.000000 45 H 11.635805 9.355328 2.296809 10.330691 0.000000 46 H 8.422866 7.817678 4.765053 7.319267 4.294303 47 H 13.173598 11.225879 4.717131 11.489986 2.455647 48 H 10.456941 10.003093 6.316383 8.897064 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192334998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771005099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000377 -0.000002987 -0.000002038 2 9 0.000000291 -0.000001978 -0.000000400 3 9 -0.000000268 0.000001687 0.000000256 4 8 -0.000000250 0.000001422 0.000000489 5 7 0.000000071 -0.000000744 0.000002771 6 7 0.000000025 -0.000000378 -0.000001309 7 7 -0.000000038 0.000000479 0.000003438 8 7 0.000000224 -0.000000734 0.000004834 9 7 -0.000000325 0.000001749 -0.000000252 10 6 0.000000038 0.000000084 0.000000155 11 6 0.000000053 -0.000000306 -0.000001555 12 6 0.000000224 -0.000001178 0.000001258 13 6 -0.000000073 0.000000582 0.000000010 14 6 -0.000000185 0.000000970 -0.000002724 15 6 0.000000163 -0.000001050 -0.000001558 16 6 0.000000103 -0.000000553 0.000000023 17 6 -0.000000305 0.000002065 0.000000439 18 6 0.000000138 -0.000001241 -0.000001527 19 6 -0.000000033 -0.000000176 -0.000000124 20 6 -0.000000399 0.000002416 0.000000492 21 6 0.000000277 -0.000001436 0.000003596 22 6 0.000000457 -0.000002830 -0.000001796 23 6 -0.000000145 0.000001309 0.000000146 24 6 0.000000120 -0.000000687 -0.000001246 25 6 -0.000000023 0.000000466 0.000004834 26 6 0.000000211 -0.000001467 -0.000001670 27 6 -0.000000136 0.000000818 -0.000000634 28 6 0.000000051 -0.000000877 -0.000001378 29 6 -0.000000187 0.000001401 -0.000000308 30 6 -0.000000104 0.000000620 -0.000000771 31 6 -0.000000139 0.000001232 -0.000000492 32 1 0.000000179 -0.000001244 -0.000001897 33 1 0.000000240 -0.000001284 0.000001397 34 1 0.000000334 -0.000002233 0.000000893 35 1 -0.000000324 0.000001882 -0.000002338 36 1 -0.000000277 0.000001498 -0.000002685 37 1 -0.000000144 0.000000613 -0.000003862 38 1 -0.000000222 0.000001584 0.000001628 39 1 -0.000000418 0.000002919 0.000000618 40 1 0.000000168 -0.000001075 -0.000000278 41 1 -0.000000540 0.000003612 0.000000705 42 1 0.000000405 -0.000002479 0.000003155 43 1 0.000000567 -0.000003749 -0.000001933 44 1 -0.000000143 0.000001384 0.000005630 45 1 0.000000365 -0.000002610 -0.000002117 46 1 -0.000000232 0.000001440 -0.000000328 47 1 0.000000222 -0.000001506 -0.000001673 48 1 -0.000000390 0.000002572 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001546 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 0.000000028 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= -4.09D-12 DEPred=-2.57D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00301 0.00362 0.00446 0.00593 Eigenvalues --- 0.00794 0.00974 0.01188 0.01500 0.01512 Eigenvalues --- 0.01716 0.01853 0.01951 0.02097 0.02102 Eigenvalues --- 0.02151 0.02165 0.02181 0.02198 0.02205 Eigenvalues --- 0.02211 0.02214 0.02221 0.02250 0.02256 Eigenvalues --- 0.02265 0.02278 0.02287 0.02322 0.02468 Eigenvalues --- 0.02513 0.02667 0.02803 0.03342 0.03901 Eigenvalues --- 0.04930 0.05149 0.05310 0.05545 0.05618 Eigenvalues --- 0.05689 0.05896 0.06471 0.06497 0.06778 Eigenvalues --- 0.07689 0.08256 0.08361 0.09307 0.12369 Eigenvalues --- 0.14601 0.15170 0.15587 0.15929 0.15960 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16028 0.16081 0.16144 0.16337 0.17024 Eigenvalues --- 0.17531 0.19367 0.20015 0.21985 0.22104 Eigenvalues --- 0.22741 0.22992 0.23342 0.23973 0.24033 Eigenvalues --- 0.24246 0.24794 0.24863 0.24991 0.25211 Eigenvalues --- 0.25384 0.25779 0.25888 0.26565 0.27317 Eigenvalues --- 0.28482 0.28893 0.29635 0.30552 0.31809 Eigenvalues --- 0.32438 0.32668 0.33212 0.34511 0.34553 Eigenvalues --- 0.34596 0.34690 0.34814 0.34873 0.35083 Eigenvalues --- 0.35466 0.35488 0.35544 0.35601 0.35658 Eigenvalues --- 0.35705 0.35737 0.36004 0.36056 0.36240 Eigenvalues --- 0.36281 0.40151 0.41603 0.42030 0.42636 Eigenvalues --- 0.43025 0.43458 0.44607 0.45859 0.46445 Eigenvalues --- 0.46770 0.46912 0.47340 0.47746 0.47834 Eigenvalues --- 0.48139 0.49233 0.49830 0.49876 0.51873 Eigenvalues --- 0.52449 0.53619 0.54871 0.56365 0.61055 Eigenvalues --- 0.64650 0.65024 1.28291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.44129546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17882176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 -0.00000 -0.00000 -0.75446 D7 1.35950 -0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 -1.02912 D11 1.05638 0.00000 0.00000 0.00001 0.00001 1.05639 D12 3.12031 0.00000 0.00000 0.00001 0.00001 3.12031 D13 1.97101 0.00000 0.00000 0.00001 0.00001 1.97102 D14 -2.22667 0.00000 0.00000 0.00001 0.00001 -2.22665 D15 -0.16274 0.00000 0.00000 0.00001 0.00001 -0.16273 D16 -0.01651 -0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 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0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92755 -0.00000 0.00000 -0.00002 -0.00002 -2.92757 D90 0.21573 -0.00000 0.00000 -0.00002 -0.00002 0.21570 D91 0.22897 -0.00000 0.00000 -0.00003 -0.00003 0.22895 D92 -2.91094 -0.00000 0.00000 -0.00002 -0.00002 -2.91096 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000016 0.000004 NO Predicted change in Energy=-4.948380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707130 2.595517 2 9 0 -3.549903 -0.986243 1.770204 3 9 0 -6.992735 -0.953904 -1.394676 4 8 0 -0.814903 0.232477 -1.269221 5 7 0 -2.113601 2.018081 0.699668 6 7 0 1.554231 -1.055085 0.250581 7 7 0 -1.845300 2.724885 -0.422804 8 7 0 -3.653244 3.571439 0.626068 9 7 0 8.627944 0.999025 -1.668081 10 6 0 -1.513030 -0.224061 -0.137169 11 6 0 -0.879503 -1.583709 0.285858 12 6 0 -1.361784 0.816088 1.000585 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817890 -2.562559 -0.891196 15 6 0 0.487906 -1.412399 0.896635 16 6 0 -3.943214 -0.798710 0.489567 17 6 0 -3.470736 -0.253386 -1.767725 18 6 0 2.656781 -0.986628 1.076199 19 6 0 -5.286718 -0.979862 0.211890 20 6 0 -4.810254 -0.424943 -2.099530 21 6 0 -3.197493 2.528926 1.301366 22 6 0 2.414570 -1.304201 2.384054 23 6 0 -5.696307 -0.785231 -1.097853 24 6 0 3.951397 -0.574438 0.500172 25 6 0 -2.795517 3.643938 -0.420684 26 6 0 5.149795 -0.724833 1.208847 27 6 0 3.986530 -0.017636 -0.784010 28 6 0 6.354428 -0.319842 0.656981 29 6 0 5.185957 0.388839 -1.347087 30 6 0 6.375609 0.240348 -0.625630 31 6 0 7.621252 0.659713 -1.202530 32 1 0 -1.532489 -2.000849 1.057461 33 1 0 -0.306857 1.078879 1.099836 34 1 0 -1.726893 0.428189 1.950446 35 1 0 -0.157116 -2.177663 -1.668627 36 1 0 -1.813187 -2.713650 -1.315795 37 1 0 -0.436481 -3.528710 -0.552623 38 1 0 -1.008381 1.180246 -1.368697 39 1 0 -2.756867 0.021746 -2.534261 40 1 0 -5.984099 -1.260579 0.990672 41 1 0 -5.164521 -0.283311 -3.113210 42 1 0 -3.605917 2.119125 2.213719 43 1 0 3.099177 -1.311060 3.219132 44 1 0 -2.864389 4.390467 -1.198585 45 1 0 5.151000 -1.172910 2.196283 46 1 0 3.059624 0.093954 -1.333907 47 1 0 7.278043 -0.440973 1.211322 48 1 0 5.205155 0.821692 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266568 6.291966 0.000000 5 N 5.072404 3.497853 6.084810 2.958297 0.000000 6 N 2.560200 5.325991 8.704466 3.095224 4.806144 7 N 5.961613 4.635453 6.401102 2.826701 1.353329 8 N 7.156754 4.700233 5.976147 4.774618 2.188342 9 N 9.349086 12.808710 15.744659 9.482302 11.046516 10 C 3.851484 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113083 6.371221 2.391856 3.829769 12 C 3.662321 2.937444 6.370067 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921582 4.126950 6.400779 2.820485 5.019161 15 C 1.745602 4.153147 7.837111 3.015603 4.309853 16 C 5.232675 1.352736 3.588040 3.734034 3.365403 17 C 6.249060 3.613902 3.610313 2.745545 3.617929 18 C 2.534771 6.245363 9.960895 4.363462 5.650362 19 C 6.540178 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133333 4.590840 21 C 5.939789 3.563764 5.814000 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112465 5.863366 23 C 7.495021 3.587925 1.340626 4.989308 4.891362 24 C 3.982237 7.619191 11.113436 5.147765 6.598876 25 C 7.097423 5.177611 6.301225 4.034962 2.088925 26 C 4.707195 8.721709 12.420621 6.529540 7.780731 27 C 4.968482 8.016236 11.036022 4.832365 6.599776 28 C 6.081088 9.988950 13.518805 7.444100 8.784943 29 C 6.286965 9.376758 12.252581 6.003401 7.754171 30 C 6.760402 10.283984 13.443596 7.219261 8.774020 31 C 8.191661 11.676516 14.704057 8.447230 10.011538 32 H 2.776255 2.367992 6.076459 3.303956 4.076458 33 H 3.337242 3.902752 7.419957 2.566503 2.075226 34 H 3.340742 2.314405 6.389766 3.352057 2.059550 35 H 4.386971 4.975544 6.949699 2.530016 5.200089 36 H 4.788838 3.939988 5.470890 3.111013 5.151856 37 H 3.828918 4.642528 7.093881 3.847498 5.928563 38 H 5.213373 4.583198 6.353563 0.972417 2.490304 39 H 6.455408 4.491476 4.493675 2.327221 3.854535 40 H 6.946826 2.570650 2.607926 5.835830 5.080851 41 H 8.349688 5.191227 2.597194 4.752421 5.398385 42 H 5.817870 3.137380 5.825337 4.845625 2.128279 43 H 2.453021 6.812867 11.102318 6.152060 6.678618 44 H 8.044403 6.180020 6.756033 4.636191 3.129738 45 H 4.441315 8.713328 12.665435 7.041082 8.074448 46 H 4.896157 7.381610 10.107008 3.877542 5.882172 47 H 6.782586 10.856062 14.515834 8.491314 9.721714 48 H 7.107835 9.839722 12.362703 6.143011 8.014990 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687289 12.755706 0.000000 10 C 3.201412 2.981320 4.423672 10.328552 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544988 2.429676 3.603195 10.341659 1.548958 13 C 4.650866 3.361914 4.202158 11.775639 1.536027 14 C 3.033660 5.406665 6.925840 10.124832 2.553497 15 C 1.296962 4.929695 6.485444 8.868650 2.546496 16 C 5.508607 4.201117 4.381885 12.881045 2.574649 17 C 5.474174 3.649788 4.515844 12.163739 2.547977 18 C 1.379111 6.024206 7.797115 6.865034 4.409205 19 C 6.841472 5.096208 4.853259 14.179849 3.864428 20 C 6.813720 4.639373 4.973794 13.520319 3.842252 21 C 6.043854 2.199907 1.323091 12.288173 3.533516 22 C 2.313861 6.500652 7.980023 7.767282 4.790544 23 C 7.379797 5.254223 5.111417 14.446207 4.328699 24 C 2.457585 6.733432 8.662258 5.389545 5.512616 25 C 6.438301 1.321959 1.355227 11.791821 4.084920 26 C 3.735696 7.968324 9.812802 4.831762 6.815847 27 C 2.839500 6.454621 8.557800 4.833002 5.541315 28 C 4.873155 8.813163 10.737622 3.509159 7.908018 29 C 4.222190 7.466591 9.599675 3.510362 6.834908 30 C 5.068686 8.590541 10.641466 2.595248 7.917379 31 C 6.469993 9.720520 11.787120 1.159870 9.238569 32 H 3.327667 4.962016 5.977801 10.939023 2.141144 33 H 2.956126 2.719297 4.199479 9.354058 2.163952 34 H 3.981887 3.304716 3.917247 10.983727 2.197568 35 H 2.805753 5.332637 7.109199 9.341769 2.828502 36 H 4.067417 5.511454 6.830739 11.087168 2.770795 37 H 3.275194 6.411636 7.883464 10.193549 3.500324 38 H 3.766397 1.995259 4.085609 9.642678 1.934789 39 H 5.244090 3.549108 4.836475 11.459462 2.711752 40 H 7.577360 5.917051 5.377194 15.022869 4.726188 41 H 7.553301 5.225396 5.579002 13.927128 4.711021 42 H 6.368411 3.227688 2.152229 12.883725 3.923949 43 H 3.356289 7.348496 8.726853 7.732310 5.806787 44 H 7.160889 2.101082 2.149990 11.991499 4.924088 45 H 4.091013 8.426187 10.123692 5.633805 7.124226 46 H 2.469230 5.640051 7.810057 5.651285 4.737349 47 H 5.836282 9.794305 11.659117 3.490957 8.896541 48 H 4.854571 7.550485 9.738313 3.492778 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845169 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405038 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867459 5.831145 20 C 4.741690 4.800294 2.438388 4.687051 6.166245 21 C 4.828882 2.528658 3.455457 6.032666 5.411101 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074823 5.075013 2.792774 5.196206 6.528079 24 C 4.939854 5.514877 7.018396 5.351133 3.585406 25 C 5.612362 3.474526 4.081992 6.530926 6.171122 26 C 6.159709 6.694660 8.324101 6.587920 4.722651 27 C 5.222593 5.699503 7.004519 5.437884 4.124355 28 C 7.352880 7.806941 9.420982 7.672599 5.972202 29 C 6.583863 6.969003 8.272489 6.705577 5.509122 30 C 7.536222 7.927376 9.399585 7.724845 6.301897 31 C 8.916899 9.250573 10.701076 9.038755 7.719117 32 H 1.093512 2.822678 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181559 2.622862 34 H 2.745297 1.089040 2.864445 4.224428 3.066532 35 H 2.166711 4.187895 3.544128 1.090488 2.753589 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777947 3.753986 39 H 3.749007 3.882315 2.129819 3.624628 4.935218 40 H 5.163146 5.067390 3.424257 5.650336 6.474469 41 H 5.621929 5.709010 3.422468 5.387534 7.021655 42 H 4.986077 2.864566 3.751036 6.271504 5.564689 43 H 4.950588 5.417276 7.179492 5.814160 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021474 45 H 6.339199 6.913910 8.605730 6.862310 4.846739 46 H 4.577653 5.051749 6.142391 4.721035 3.722654 47 H 8.289022 8.733340 10.412800 8.629359 6.866488 48 H 7.050420 7.368152 8.507808 7.059151 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794999 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505464 4.151535 6.832447 4.226513 4.784604 22 C 6.653272 7.278621 1.367481 8.008329 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251500 9.140423 25 C 4.677914 4.178466 7.308238 5.290156 4.840814 26 C 9.121713 9.132131 2.510230 10.487124 10.499423 27 C 8.069258 7.525563 2.483457 9.376078 8.903927 28 C 10.310130 10.120152 3.780601 11.668334 11.500415 29 C 9.387509 8.690669 3.763104 10.676173 10.057467 30 C 10.430792 9.924649 4.269821 11.755859 11.302147 31 C 11.778246 11.143851 5.705175 13.088334 12.510933 32 H 2.753042 3.846051 4.310333 3.981412 4.815996 33 H 4.137737 4.473027 3.612481 5.461308 5.725209 34 H 2.924300 4.162971 4.688562 4.204467 5.161129 35 H 4.570979 3.833111 4.107390 5.593200 4.990932 36 H 3.385756 3.000768 5.355824 4.171961 3.851601 37 H 4.564673 4.627194 4.322442 5.532261 5.581773 38 H 3.997832 2.877102 4.909813 5.046631 4.191061 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405911 4.636700 7.082446 4.054150 5.150420 43 H 7.570225 8.315719 2.212043 8.914955 9.572485 44 H 5.562488 4.717727 8.035615 6.057850 5.271268 45 H 9.260542 9.533793 2.740514 10.626431 10.873824 46 H 7.291203 6.553964 2.671807 8.555933 7.924040 47 H 11.250135 11.155544 4.655327 12.615962 12.533513 48 H 9.712333 8.761011 4.630357 10.947205 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834502 2.538386 9.781427 0.000000 25 C 2.090524 7.713342 5.337665 8.010214 0.000000 26 C 8.959505 3.032859 11.088843 1.400356 9.212466 27 C 7.902149 3.763368 9.718284 1.400137 7.715912 28 C 9.988489 4.412961 12.186724 2.421563 10.029677 29 C 9.048564 4.946552 10.948252 2.421653 8.669361 30 C 10.029715 5.208997 12.124601 2.794299 9.784477 31 C 11.260937 6.620429 13.396127 4.229676 10.863976 32 H 4.832245 4.221900 4.843603 5.693701 5.970241 33 H 3.240221 3.838548 6.111540 4.607144 3.883934 34 H 2.645196 4.510090 5.149831 5.945716 4.135850 35 H 6.341666 4.878600 5.739972 4.914662 6.512262 36 H 6.020834 5.792182 4.341074 6.411271 6.495007 37 H 6.910530 4.658434 5.957326 5.393475 7.551777 38 H 3.706803 5.654398 5.090492 5.583098 3.187847 39 H 4.603492 7.258907 3.369686 7.386747 4.193921 40 H 4.714027 8.513581 2.161183 9.971232 6.017745 41 H 5.591633 9.418321 2.143918 9.810263 5.318379 42 H 1.080340 6.927803 4.875605 8.203934 3.149902 43 H 7.620457 1.079855 9.811900 2.943066 8.517493 44 H 3.134654 8.551723 5.900657 8.601803 1.080361 45 H 9.176154 2.746004 11.343090 2.161946 9.653894 46 H 7.212854 4.024198 8.803125 2.146125 6.907897 47 H 10.888768 5.076794 13.182737 3.404427 10.992114 48 H 9.315826 5.884824 11.089140 3.404744 8.698433 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390099 33 H 5.748070 4.815017 6.820942 6.052651 6.952389 34 H 7.012009 6.349742 8.218294 7.659162 8.504234 35 H 6.209178 4.755846 7.159621 5.936224 7.043516 36 H 7.668920 6.417789 8.736825 7.656006 8.732629 37 H 6.493919 5.651921 7.607656 6.898563 7.785608 38 H 6.942348 5.169712 7.782326 6.244726 7.480565 39 H 8.779724 6.966946 9.660042 8.039440 9.332351 40 H 11.148912 10.203326 12.378837 11.530648 12.554983 41 H 11.191972 9.446561 12.120309 10.521567 11.816805 42 H 9.260689 8.437855 10.372101 9.642110 10.546211 43 H 2.930860 4.299475 4.259553 5.300440 5.284323 44 H 9.807609 8.157104 10.517449 8.991282 10.145410 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266287 3.314920 0.000000 34 H 9.868267 2.595273 1.778606 0.000000 35 H 8.292827 3.058508 4.276900 4.727828 0.000000 36 H 10.020033 2.493837 4.742107 4.532873 1.776047 37 H 9.104523 2.475473 4.896662 4.856704 1.774496 38 H 8.646915 4.034885 2.568281 3.478299 3.477091 39 H 10.482646 4.300054 4.508519 4.619376 3.513606 40 H 13.914138 4.513236 6.141340 4.679413 6.470444 41 H 12.962099 5.791036 6.572840 6.161504 5.545223 42 H 11.825818 4.755021 3.634096 2.541517 6.740121 43 H 6.624516 5.157611 4.669506 5.284459 5.936719 44 H 11.129565 6.907433 4.773922 5.187480 7.119734 45 H 4.583949 6.830184 6.005076 7.066071 6.642526 46 H 4.598456 5.585189 4.269235 5.814588 3.952177 47 H 2.675067 8.948875 7.736477 9.076928 8.160380 48 H 2.675714 8.056727 6.502806 8.162294 6.180771 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813244 0.000000 39 H 3.139679 4.681541 2.399555 0.000000 40 H 4.982742 6.188881 6.023456 4.948185 0.000000 41 H 4.513168 6.280413 4.739074 2.495003 4.297512 42 H 6.247165 7.042445 4.523538 5.259582 4.309755 43 H 6.831116 5.625387 6.642801 8.316920 9.352780 44 H 7.182426 8.308152 3.712038 4.569608 6.816139 45 H 7.950376 6.657794 7.495625 9.291911 11.200518 46 H 5.623811 5.094787 4.210689 5.939497 9.435430 47 H 9.705764 8.494675 8.828911 10.721144 13.289276 48 H 7.925051 7.345181 6.299333 8.004445 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461526 7.598376 0.000000 44 H 5.549828 4.165655 9.358833 0.000000 45 H 11.635810 9.355287 2.296798 10.330671 0.000000 46 H 8.422874 7.817698 4.765060 7.319308 4.294303 47 H 13.173604 11.225841 4.717126 11.489970 2.455646 48 H 10.456951 10.003105 6.316388 8.897101 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193129070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771799265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1451 420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000550 -0.000003011 -0.000001899 2 9 0.000000312 -0.000002014 -0.000000379 3 9 -0.000000262 0.000001647 0.000000223 4 8 -0.000000188 0.000001470 0.000000548 5 7 0.000000309 -0.000000885 0.000002790 6 7 0.000000115 -0.000000272 -0.000001528 7 7 -0.000000091 0.000000428 0.000003929 8 7 0.000000041 -0.000000542 0.000004720 9 7 -0.000000170 0.000001763 -0.000000315 10 6 -0.000000127 0.000000223 0.000000090 11 6 -0.000000027 -0.000000369 -0.000001589 12 6 0.000000111 -0.000001031 0.000001327 13 6 -0.000000160 0.000000472 0.000000287 14 6 -0.000000202 0.000001048 -0.000002630 15 6 0.000000021 -0.000001082 -0.000001589 16 6 0.000000051 -0.000000464 -0.000000444 17 6 -0.000000203 0.000002012 0.000000544 18 6 0.000000260 -0.000001389 -0.000001339 19 6 0.000000157 -0.000000210 -0.000000010 20 6 -0.000000354 0.000002469 0.000000400 21 6 0.000000467 -0.000001676 0.000003466 22 6 0.000000331 -0.000002738 -0.000001877 23 6 -0.000000272 0.000001293 0.000000331 24 6 0.000000014 -0.000000620 -0.000001280 25 6 -0.000000051 0.000000631 0.000004575 26 6 0.000000205 -0.000001540 -0.000001601 27 6 -0.000000108 0.000000823 -0.000000564 28 6 0.000000239 -0.000000861 -0.000001503 29 6 -0.000000224 0.000001511 -0.000000380 30 6 -0.000000044 0.000000565 -0.000000688 31 6 -0.000000415 0.000001188 -0.000000391 32 1 0.000000167 -0.000001195 -0.000001935 33 1 0.000000191 -0.000001297 0.000001384 34 1 0.000000407 -0.000002220 0.000000869 35 1 -0.000000312 0.000001880 -0.000002388 36 1 -0.000000246 0.000001507 -0.000002674 37 1 -0.000000134 0.000000599 -0.000003846 38 1 -0.000000190 0.000001476 0.000001625 39 1 -0.000000476 0.000002912 0.000000594 40 1 0.000000149 -0.000001074 -0.000000306 41 1 -0.000000557 0.000003608 0.000000646 42 1 0.000000422 -0.000002555 0.000003173 43 1 0.000000510 -0.000003758 -0.000001966 44 1 -0.000000144 0.000001407 0.000005628 45 1 0.000000388 -0.000002667 -0.000002178 46 1 -0.000000237 0.000001511 -0.000000309 47 1 0.000000185 -0.000001582 -0.000001709 48 1 -0.000000406 0.000002609 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000094 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= -3.18D-12 DEPred=-4.95D-12 R= 6.43D-01 Trust test= 6.43D-01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00306 0.00349 0.00520 0.00593 Eigenvalues --- 0.00798 0.00986 0.01187 0.01503 0.01532 Eigenvalues --- 0.01716 0.01849 0.01950 0.02099 0.02103 Eigenvalues --- 0.02151 0.02166 0.02191 0.02198 0.02205 Eigenvalues --- 0.02211 0.02213 0.02220 0.02250 0.02257 Eigenvalues --- 0.02271 0.02277 0.02288 0.02321 0.02475 Eigenvalues --- 0.02515 0.02672 0.02828 0.03491 0.03899 Eigenvalues --- 0.04924 0.05111 0.05366 0.05593 0.05619 Eigenvalues --- 0.05694 0.05959 0.06497 0.06526 0.06834 Eigenvalues --- 0.07642 0.08249 0.08305 0.09305 0.12383 Eigenvalues --- 0.14555 0.14930 0.15460 0.15915 0.15960 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16028 0.16083 0.16147 0.16346 0.17021 Eigenvalues --- 0.17450 0.19319 0.20535 0.21963 0.22222 Eigenvalues --- 0.22726 0.23060 0.23341 0.23939 0.24030 Eigenvalues --- 0.24265 0.24793 0.24831 0.24992 0.25200 Eigenvalues --- 0.25353 0.25816 0.25948 0.26583 0.27442 Eigenvalues --- 0.28373 0.29123 0.29658 0.30366 0.31845 Eigenvalues --- 0.32441 0.32791 0.33593 0.34511 0.34540 Eigenvalues --- 0.34572 0.34674 0.34747 0.34888 0.35094 Eigenvalues --- 0.35466 0.35488 0.35530 0.35610 0.35660 Eigenvalues --- 0.35719 0.35740 0.36001 0.36051 0.36259 Eigenvalues --- 0.36375 0.40176 0.41652 0.42036 0.42627 Eigenvalues --- 0.42945 0.43457 0.44470 0.45800 0.46535 Eigenvalues --- 0.46815 0.46918 0.47329 0.47767 0.47824 Eigenvalues --- 0.48160 0.49426 0.49831 0.49887 0.51826 Eigenvalues --- 0.52457 0.53597 0.54978 0.56343 0.61085 Eigenvalues --- 0.64420 0.65573 1.28118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.90151016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16548 0.83452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 -0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 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0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 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=-2.967888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707129 2.595521 2 9 0 -3.549904 -0.986237 1.770206 3 9 0 -6.992734 -0.953910 -1.394675 4 8 0 -0.814903 0.232474 -1.269221 5 7 0 -2.113600 2.018084 0.699663 6 7 0 1.554230 -1.055083 0.250583 7 7 0 -1.845296 2.724885 -0.422809 8 7 0 -3.653244 3.571441 0.626056 9 7 0 8.627943 0.999028 -1.668080 10 6 0 -1.513030 -0.224061 -0.137168 11 6 0 -0.879503 -1.583708 0.285863 12 6 0 -1.361783 0.816091 1.000583 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817891 -2.562561 -0.891189 15 6 0 0.487906 -1.412398 0.896639 16 6 0 -3.943214 -0.798708 0.489568 17 6 0 -3.470735 -0.253391 -1.767725 18 6 0 2.656780 -0.986627 1.076200 19 6 0 -5.286718 -0.979862 0.211891 20 6 0 -4.810253 -0.424950 -2.099530 21 6 0 -3.197494 2.528929 1.301357 22 6 0 2.414572 -1.304201 2.384056 23 6 0 -5.696306 -0.785236 -1.097852 24 6 0 3.951397 -0.574437 0.500172 25 6 0 -2.795514 3.643938 -0.420694 26 6 0 5.149798 -0.724857 1.208837 27 6 0 3.986526 -0.017610 -0.783998 28 6 0 6.354431 -0.319865 0.656971 29 6 0 5.185951 0.388867 -1.347075 30 6 0 6.375607 0.240350 -0.625629 31 6 0 7.621251 0.659716 -1.202530 32 1 0 -1.532490 -2.000846 1.057467 33 1 0 -0.306856 1.078881 1.099834 34 1 0 -1.726893 0.428194 1.950446 35 1 0 -0.157119 -2.177667 -1.668622 36 1 0 -1.813189 -2.713654 -1.315787 37 1 0 -0.436481 -3.528711 -0.552614 38 1 0 -1.008380 1.180242 -1.368700 39 1 0 -2.756866 0.021739 -2.534261 40 1 0 -5.984099 -1.260577 0.990674 41 1 0 -5.164520 -0.283321 -3.113211 42 1 0 -3.605920 2.119129 2.213710 43 1 0 3.099179 -1.311059 3.219133 44 1 0 -2.864384 4.390466 -1.198597 45 1 0 5.151005 -1.172956 2.196263 46 1 0 3.059616 0.093999 -1.333886 47 1 0 7.278049 -0.441016 1.211302 48 1 0 5.205147 0.821739 -2.340792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602037 4.266568 6.291966 0.000000 5 N 5.072408 3.497853 6.084813 2.958297 0.000000 6 N 2.560201 5.325991 8.704465 3.095222 4.806142 7 N 5.961616 4.635454 6.401107 2.826701 1.353329 8 N 7.156760 4.700233 5.976148 4.774616 2.188342 9 N 9.349085 12.808709 15.744658 9.482300 11.046511 10 C 3.851486 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371219 2.391856 3.829769 12 C 3.662324 2.937444 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126950 6.400776 2.820485 5.019161 15 C 1.745602 4.153148 7.837110 3.015603 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365404 17 C 6.249061 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245364 9.960895 4.363461 5.650363 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939794 3.563762 5.814000 4.190265 1.340830 22 C 1.715963 6.004405 10.143910 5.112465 5.863369 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619191 11.113435 5.147763 6.598874 25 C 7.097427 5.177612 6.301230 4.034961 2.088925 26 C 4.707195 8.721712 12.420621 6.529541 7.780741 27 C 4.968481 8.016231 11.036019 4.832359 6.599760 28 C 6.081088 9.988953 13.518804 7.444101 8.784951 29 C 6.286964 9.376754 12.252579 6.003396 7.754156 30 C 6.760401 10.283983 13.443594 7.219259 8.774017 31 C 8.191660 11.676515 14.704055 8.447228 10.011534 32 H 2.776255 2.367992 6.076458 3.303956 4.076458 33 H 3.337246 3.902751 7.419958 2.566503 2.075226 34 H 3.340747 2.314405 6.389767 3.352057 2.059550 35 H 4.386970 4.975543 6.949695 2.530016 5.200088 36 H 4.788836 3.939987 5.470887 3.111014 5.151857 37 H 3.828914 4.642528 7.093879 3.847498 5.928563 38 H 5.213375 4.583198 6.353564 0.972417 2.490304 39 H 6.455409 4.491476 4.493675 2.327221 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398387 42 H 5.817876 3.137377 5.825334 4.845622 2.128279 43 H 2.453021 6.812870 11.102319 6.152060 6.678621 44 H 8.044407 6.180021 6.756039 4.636191 3.129739 45 H 4.441315 8.713335 12.665434 7.041084 8.074468 46 H 4.896155 7.381602 10.107005 3.877532 5.882141 47 H 6.782587 10.856067 14.515833 8.491316 9.721729 48 H 7.107834 9.839715 12.362701 6.143004 8.014965 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611705 10.687283 12.755701 0.000000 10 C 3.201411 2.981321 4.423670 10.328550 0.000000 11 C 2.490732 4.472019 5.863866 10.043901 1.558509 12 C 3.544987 2.429676 3.603195 10.341656 1.548958 13 C 4.650865 3.361916 4.202157 11.775638 1.536026 14 C 3.033660 5.406666 6.925838 10.124833 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508606 4.201120 4.381885 12.881044 2.574649 17 C 5.474172 3.649793 4.515843 12.163737 2.547977 18 C 1.379111 6.024205 7.797116 6.865033 4.409205 19 C 6.841471 5.096213 4.853259 14.179847 3.864428 20 C 6.813718 4.639378 4.973794 13.520317 3.842252 21 C 6.043852 2.199906 1.323091 12.288169 3.533515 22 C 2.313861 6.500654 7.980027 7.767281 4.790545 23 C 7.379795 5.254228 5.111418 14.446206 4.328699 24 C 2.457585 6.733429 8.662258 5.389545 5.512615 25 C 6.438299 1.321959 1.355227 11.791814 4.084919 26 C 3.735694 7.968333 9.812816 4.831762 6.815849 27 C 2.839502 6.454602 8.557781 4.833002 5.541310 28 C 4.873153 8.813169 10.737634 3.509159 7.908019 29 C 4.222191 7.466572 9.599656 3.510363 6.834903 30 C 5.068685 8.590535 10.641463 2.595248 7.917377 31 C 6.469993 9.720514 11.787115 1.159870 9.238568 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956125 2.719296 4.199480 9.354055 2.163952 34 H 3.981886 3.304716 3.917248 10.983725 2.197568 35 H 2.805754 5.332637 7.109197 9.341772 2.828502 36 H 4.067417 5.511456 6.830737 11.087170 2.770796 37 H 3.275194 6.411636 7.883463 10.193550 3.500324 38 H 3.766394 1.995259 4.085607 9.642675 1.934789 39 H 5.244088 3.549111 4.836474 11.459461 2.711752 40 H 7.577359 5.917055 5.377195 15.022868 4.726188 41 H 7.553299 5.225401 5.579002 13.927126 4.711021 42 H 6.368410 3.227688 2.152230 12.883723 3.923947 43 H 3.356289 7.348498 8.726859 7.732307 5.806788 44 H 7.160886 2.101082 2.149991 11.991491 4.924088 45 H 4.091009 8.426205 10.123717 5.633805 7.124231 46 H 2.469235 5.640016 7.810023 5.651285 4.737339 47 H 5.836280 9.794318 11.659137 3.490957 8.896544 48 H 4.854573 7.550455 9.738282 3.492778 7.147276 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845168 4.491898 17 C 3.563909 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405039 5.888327 4.292730 2.217553 19 C 4.449005 4.387778 2.448857 4.867457 5.831144 20 C 4.741689 4.800295 2.438388 4.687049 6.166244 21 C 4.828881 2.528658 3.455455 6.032664 5.411102 22 C 3.915542 4.546481 6.180028 4.770693 2.436423 23 C 5.074822 5.075014 2.792774 5.196204 6.528078 24 C 4.939854 5.514877 7.018395 5.351134 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159706 6.694668 8.324103 6.587912 4.722650 27 C 5.222596 5.699491 7.004515 5.437894 4.124356 28 C 7.352879 7.806948 9.420983 7.672593 5.972201 29 C 6.583865 6.968992 8.272486 6.705586 5.509123 30 C 7.536222 7.927374 9.399584 7.724847 6.301897 31 C 8.916899 9.250571 10.701075 9.038756 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745298 1.089039 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544126 1.090488 2.753590 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715576 3.777947 3.753986 39 H 3.749006 3.882316 2.129819 3.624627 4.935217 40 H 5.163146 5.067391 3.424257 5.650334 6.474469 41 H 5.621928 5.709011 3.422468 5.387531 7.021654 42 H 4.986075 2.864565 3.751032 6.271501 5.564690 43 H 4.950588 5.417279 7.179494 5.814159 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021473 45 H 6.339194 6.913926 8.605732 6.862295 4.846736 46 H 4.577658 5.051726 6.142384 4.721055 3.722656 47 H 8.289019 8.733351 10.412802 8.629349 6.866487 48 H 7.050423 7.368134 8.507802 7.059166 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151534 6.832449 4.226512 4.784603 22 C 6.653274 7.278621 1.367481 8.008330 8.548317 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140422 25 C 4.677916 4.178467 7.308238 5.290159 4.840817 26 C 9.121715 9.132130 2.510230 10.487125 10.499422 27 C 8.069254 7.525560 2.483456 9.376074 8.903925 28 C 10.310132 10.120151 3.780601 11.668335 11.500414 29 C 9.387506 8.690666 3.763104 10.676169 10.057465 30 C 10.430790 9.924648 4.269821 11.755857 11.302145 31 C 11.778245 11.143849 5.705175 13.088333 12.510931 32 H 2.753042 3.846050 4.310333 3.981411 4.815995 33 H 4.137737 4.473028 3.612482 5.461308 5.725210 34 H 2.924300 4.162972 4.688563 4.204467 5.161130 35 H 4.570977 3.833108 4.107390 5.593197 4.990928 36 H 3.385755 3.000767 5.355824 4.171959 3.851599 37 H 4.564673 4.627193 4.322441 5.532260 5.581771 38 H 3.997832 2.877103 4.909812 5.046632 4.191062 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405907 4.636696 7.082448 4.054146 5.150417 43 H 7.570227 8.315719 2.212042 8.914957 9.572485 44 H 5.562491 4.717730 8.035614 6.057854 5.271273 45 H 9.260545 9.533793 2.740514 10.626433 10.873823 46 H 7.291197 6.553960 2.671806 8.555927 7.924037 47 H 11.250138 11.155544 4.655327 12.615964 12.533512 48 H 9.712328 8.761008 4.630356 10.947200 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794158 8.841909 0.000000 24 C 7.834502 2.538386 9.781426 0.000000 25 C 2.090525 7.713345 5.337669 8.010212 0.000000 26 C 8.959518 3.032860 11.088843 1.400356 9.212477 27 C 7.902133 3.763366 9.718281 1.400137 7.715892 28 C 9.988500 4.412962 12.186724 2.421563 10.029686 29 C 9.048548 4.946550 10.948249 2.421653 8.669340 30 C 10.029713 5.208996 12.124600 2.794298 9.784471 31 C 11.260934 6.620428 13.396125 4.229676 10.863969 32 H 4.832244 4.221901 4.843602 5.693701 5.970241 33 H 3.240222 3.838551 6.111541 4.607144 3.883934 34 H 2.645197 4.510093 5.149832 5.945716 4.135850 35 H 6.341664 4.878599 5.739969 4.914663 6.512261 36 H 6.020832 5.792180 4.341071 6.411272 6.495008 37 H 6.910528 4.658431 5.957324 5.393475 7.551777 38 H 3.706802 5.654399 5.090493 5.583096 3.187846 39 H 4.603490 7.258907 3.369686 7.386745 4.193922 40 H 4.714027 8.513583 2.161183 9.971232 6.017749 41 H 5.591632 9.418320 2.143918 9.810261 5.318383 42 H 1.080340 6.927808 4.875601 8.203935 3.149902 43 H 7.620463 1.079855 9.811901 2.943065 8.517496 44 H 3.134654 8.551725 5.900662 8.601799 1.080361 45 H 9.176178 2.746008 11.343090 2.161946 9.653916 46 H 7.212823 4.024194 8.803121 2.146125 6.907860 47 H 10.888787 5.076795 13.182738 3.404427 10.992130 48 H 9.315800 5.884821 11.089137 3.404744 8.698400 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525291 8.390099 33 H 5.748080 4.815002 6.820950 6.052637 6.952386 34 H 7.012018 6.349731 8.218301 7.659152 8.504232 35 H 6.209170 4.755859 7.159615 5.936235 7.043518 36 H 7.668913 6.417799 8.736819 7.656015 8.732631 37 H 6.493907 5.651935 7.607646 6.898575 7.785609 38 H 6.942352 5.169701 7.782329 6.244716 7.480562 39 H 8.779723 6.966944 9.660041 8.039437 9.332349 40 H 11.148913 10.203323 12.378838 11.530645 12.554982 41 H 11.191970 9.446559 12.120307 10.521565 11.816803 42 H 9.260704 8.437840 10.372113 9.642096 10.546210 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807619 8.157082 10.517457 8.991260 10.145403 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266284 3.314919 0.000000 34 H 9.868265 2.595273 1.778606 0.000000 35 H 8.292829 3.058508 4.276900 4.727828 0.000000 36 H 10.020035 2.493837 4.742108 4.532873 1.776047 37 H 9.104524 2.475473 4.896662 4.856704 1.774496 38 H 8.646911 4.034885 2.568281 3.478299 3.477090 39 H 10.482644 4.300053 4.508519 4.619377 3.513603 40 H 13.914137 4.513235 6.141341 4.679414 6.470441 41 H 12.962096 5.791035 6.572841 6.161505 5.545219 42 H 11.825817 4.755019 3.634097 2.541517 6.740118 43 H 6.624514 5.157612 4.669509 5.284462 5.936719 44 H 11.129557 6.907433 4.773922 5.187480 7.119732 45 H 4.583950 6.830180 6.005096 7.066088 6.642512 46 H 4.598456 5.585193 4.269206 5.814567 3.952202 47 H 2.675067 8.948873 7.736491 9.076940 8.160370 48 H 2.675715 8.056730 6.502785 8.162278 6.180789 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139678 4.681539 2.399556 0.000000 40 H 4.982739 6.188880 6.023457 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247161 7.042442 4.523537 5.259578 4.309752 43 H 6.831115 5.625384 6.642802 8.316920 9.352781 44 H 7.182427 8.308151 3.712038 4.569610 6.816143 45 H 7.950361 6.657771 7.495634 9.291910 11.200521 46 H 5.623830 5.094813 4.210668 5.939494 9.435425 47 H 9.705754 8.494659 8.828917 10.721143 13.289279 48 H 7.925066 7.345201 6.299318 8.004442 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461526 7.598383 0.000000 44 H 5.549834 4.165655 9.358836 0.000000 45 H 11.635808 9.355312 2.296808 10.330692 0.000000 46 H 8.422872 7.817670 4.765054 7.319270 4.294303 47 H 13.173602 11.225861 4.717130 11.489986 2.455647 48 H 10.456949 10.003081 6.316383 8.897065 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193477598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772147736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000423 -0.000003009 -0.000001967 2 9 0.000000313 -0.000002014 -0.000000405 3 9 -0.000000237 0.000001672 0.000000247 4 8 -0.000000205 0.000001448 0.000000499 5 7 0.000000222 -0.000000884 0.000002819 6 7 0.000000014 -0.000000350 -0.000001355 7 7 -0.000000007 0.000000550 0.000003440 8 7 0.000000244 -0.000000715 0.000004784 9 7 -0.000000298 0.000001739 -0.000000259 10 6 0.000000020 0.000000155 0.000000103 11 6 0.000000044 -0.000000350 -0.000001522 12 6 0.000000211 -0.000001218 0.000001275 13 6 -0.000000057 0.000000557 0.000000154 14 6 -0.000000188 0.000001005 -0.000002680 15 6 0.000000168 -0.000001042 -0.000001637 16 6 0.000000024 -0.000000540 -0.000000072 17 6 -0.000000348 0.000002050 0.000000358 18 6 0.000000168 -0.000001282 -0.000001522 19 6 0.000000017 -0.000000197 -0.000000113 20 6 -0.000000387 0.000002443 0.000000482 21 6 0.000000147 -0.000001367 0.000003584 22 6 0.000000415 -0.000002787 -0.000001804 23 6 -0.000000193 0.000001321 0.000000212 24 6 0.000000071 -0.000000646 -0.000001250 25 6 -0.000000081 0.000000499 0.000004819 26 6 0.000000206 -0.000001425 -0.000001603 27 6 -0.000000137 0.000000741 -0.000000631 28 6 0.000000103 -0.000000830 -0.000001285 29 6 -0.000000271 0.000001367 -0.000000421 30 6 -0.000000143 0.000000574 -0.000000722 31 6 -0.000000082 0.000001277 -0.000000533 32 1 0.000000158 -0.000001213 -0.000001913 33 1 0.000000218 -0.000001271 0.000001385 34 1 0.000000346 -0.000002236 0.000000906 35 1 -0.000000320 0.000001881 -0.000002358 36 1 -0.000000269 0.000001504 -0.000002683 37 1 -0.000000148 0.000000612 -0.000003853 38 1 -0.000000212 0.000001549 0.000001643 39 1 -0.000000430 0.000002917 0.000000621 40 1 0.000000170 -0.000001077 -0.000000287 41 1 -0.000000544 0.000003616 0.000000689 42 1 0.000000435 -0.000002522 0.000003175 43 1 0.000000555 -0.000003757 -0.000001933 44 1 -0.000000130 0.000001365 0.000005637 45 1 0.000000368 -0.000002552 -0.000002113 46 1 -0.000000209 0.000001387 -0.000000351 47 1 0.000000210 -0.000001454 -0.000001651 48 1 -0.000000378 0.000002507 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000099 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= 4.55D-12 DEPred=-2.97D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00288 0.00345 0.00573 0.00617 Eigenvalues --- 0.00836 0.00972 0.01200 0.01486 0.01567 Eigenvalues --- 0.01712 0.01849 0.01944 0.02097 0.02102 Eigenvalues --- 0.02152 0.02165 0.02188 0.02201 0.02205 Eigenvalues --- 0.02211 0.02211 0.02217 0.02250 0.02261 Eigenvalues --- 0.02274 0.02287 0.02289 0.02325 0.02470 Eigenvalues --- 0.02513 0.02682 0.02841 0.03268 0.03903 Eigenvalues --- 0.04936 0.05143 0.05274 0.05530 0.05619 Eigenvalues --- 0.05683 0.05858 0.06449 0.06490 0.06820 Eigenvalues --- 0.07741 0.08273 0.08473 0.09295 0.12367 Eigenvalues --- 0.14291 0.15148 0.15771 0.15911 0.15965 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16024 0.16080 0.16145 0.16320 0.17050 Eigenvalues --- 0.17819 0.19361 0.19627 0.21850 0.22021 Eigenvalues --- 0.22754 0.22827 0.23335 0.23930 0.24018 Eigenvalues --- 0.24309 0.24790 0.24859 0.24983 0.25166 Eigenvalues --- 0.25319 0.25789 0.25894 0.26638 0.27221 Eigenvalues --- 0.28479 0.28911 0.29619 0.30769 0.31831 Eigenvalues --- 0.32423 0.32573 0.32905 0.34508 0.34553 Eigenvalues --- 0.34592 0.34692 0.34845 0.34894 0.35050 Eigenvalues --- 0.35474 0.35487 0.35551 0.35606 0.35643 Eigenvalues --- 0.35703 0.35745 0.36023 0.36065 0.36181 Eigenvalues --- 0.36335 0.40192 0.41593 0.42046 0.42624 Eigenvalues --- 0.42981 0.43490 0.44284 0.45778 0.46236 Eigenvalues --- 0.46719 0.46890 0.47363 0.47750 0.47800 Eigenvalues --- 0.48139 0.49048 0.49652 0.49859 0.51978 Eigenvalues --- 0.52436 0.53588 0.54897 0.56366 0.61047 Eigenvalues --- 0.64719 0.65015 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.80634930D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40093 0.59907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 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 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.354343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707115 2.595525 2 9 0 -3.549908 -0.986254 1.770200 3 9 0 -6.992728 -0.953916 -1.394692 4 8 0 -0.814900 0.232485 -1.269210 5 7 0 -2.113609 2.018084 0.699675 6 7 0 1.554233 -1.055079 0.250585 7 7 0 -1.845296 2.724895 -0.422789 8 7 0 -3.653264 3.571431 0.626056 9 7 0 8.627948 0.999002 -1.668097 10 6 0 -1.513030 -0.224056 -0.137162 11 6 0 -0.879501 -1.583702 0.285867 12 6 0 -1.361792 0.816092 1.000595 13 6 0 -2.998513 -0.432733 -0.467575 14 6 0 -0.817888 -2.562554 -0.891186 15 6 0 0.487908 -1.412390 0.896642 16 6 0 -3.943215 -0.798717 0.489562 17 6 0 -3.470731 -0.253381 -1.767725 18 6 0 2.656783 -0.986621 1.076201 19 6 0 -5.286717 -0.979874 0.211880 20 6 0 -4.810247 -0.424942 -2.099535 21 6 0 -3.197516 2.528918 1.301357 22 6 0 2.414574 -1.304188 2.384058 23 6 0 -5.696302 -0.785238 -1.097863 24 6 0 3.951400 -0.574436 0.500170 25 6 0 -2.795520 3.643940 -0.420681 26 6 0 5.149800 -0.724843 1.208840 27 6 0 3.986531 -0.017628 -0.784008 28 6 0 6.354434 -0.319858 0.656970 29 6 0 5.185957 0.388841 -1.347089 30 6 0 6.375612 0.240338 -0.625639 31 6 0 7.621255 0.659696 -1.202543 32 1 0 -1.532486 -2.000843 1.057471 33 1 0 -0.306866 1.078885 1.099852 34 1 0 -1.726906 0.428191 1.950454 35 1 0 -0.157117 -2.177657 -1.668619 36 1 0 -1.813186 -2.713648 -1.315784 37 1 0 -0.436476 -3.528703 -0.552613 38 1 0 -1.008375 1.180255 -1.368683 39 1 0 -2.756861 0.021758 -2.534257 40 1 0 -5.984100 -1.260597 0.990658 41 1 0 -5.164511 -0.283306 -3.113216 42 1 0 -3.605952 2.119110 2.213702 43 1 0 3.099182 -1.311044 3.219135 44 1 0 -2.864385 4.390473 -1.198581 45 1 0 5.151006 -1.172926 2.196273 46 1 0 3.059622 0.093971 -1.333901 47 1 0 7.278050 -0.440999 1.211305 48 1 0 5.205154 0.821698 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072402 3.497860 6.084813 2.958296 0.000000 6 N 2.560201 5.325994 8.704464 3.095220 4.806151 7 N 5.961605 4.635464 6.401117 2.826702 1.353329 8 N 7.156756 4.700238 5.976137 4.774610 2.188342 9 N 9.349086 12.808720 15.744655 9.482302 11.046535 10 C 3.851483 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113079 6.371220 2.391856 3.829769 12 C 3.662318 2.937447 6.370068 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126940 6.400772 2.820488 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232680 1.352736 3.588040 3.734034 3.365408 17 C 6.249062 3.613902 3.610314 2.745545 3.617927 18 C 2.534771 6.245370 9.960896 4.363457 5.650369 19 C 6.540183 2.333433 2.343548 4.864215 4.392528 20 C 7.397009 4.108330 2.353686 4.133334 4.590839 21 C 5.939793 3.563766 5.813987 4.190259 1.340830 22 C 1.715963 6.004411 10.143913 5.112459 5.863368 23 C 7.495026 3.587924 1.340626 4.989309 4.891365 24 C 3.982236 7.619199 11.113435 5.147761 6.598887 25 C 7.097418 5.177621 6.301232 4.034957 2.088925 26 C 4.707195 8.721719 12.420621 6.529537 7.780747 27 C 4.968482 8.016241 11.036018 4.832362 6.599784 28 C 6.081089 9.988961 13.518804 7.444098 8.784962 29 C 6.286964 9.376764 12.252576 6.003399 7.754183 30 C 6.760402 10.283993 13.443593 7.219259 8.774036 31 C 8.191660 11.676525 14.704053 8.447229 10.011556 32 H 2.776256 2.367987 6.076462 3.303956 4.076456 33 H 3.337234 3.902753 7.419958 2.566504 2.075225 34 H 3.340746 2.314407 6.389765 3.352057 2.059550 35 H 4.386972 4.975535 6.949687 2.530018 5.200089 36 H 4.788838 3.939973 5.470881 3.111020 5.151856 37 H 3.828920 4.642517 7.093876 3.847500 5.928563 38 H 5.213364 4.583202 6.353569 0.972417 2.490302 39 H 6.455409 4.491476 4.493675 2.327221 3.854530 40 H 6.946833 2.570650 2.607926 5.835831 5.080858 41 H 8.349691 5.191226 2.597194 4.752422 5.398383 42 H 5.817880 3.137375 5.825311 4.845616 2.128279 43 H 2.453021 6.812877 11.102323 6.152053 6.678620 44 H 8.044397 6.180032 6.756047 4.636188 3.129739 45 H 4.441315 8.713339 12.665436 7.041079 8.074466 46 H 4.896156 7.381613 10.107003 3.877537 5.882174 47 H 6.782587 10.856074 14.515833 8.491312 9.721735 48 H 7.107834 9.839727 12.362697 6.143009 8.014999 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687298 12.755732 0.000000 10 C 3.201414 2.981324 4.423666 10.328556 0.000000 11 C 2.490732 4.472020 5.863863 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341677 1.548958 13 C 4.650867 3.361923 4.202149 11.775640 1.536027 14 C 3.033657 5.406669 6.925832 10.124825 2.553498 15 C 1.296962 4.929692 6.485444 8.868650 2.546496 16 C 5.508608 4.201130 4.381882 12.881049 2.574649 17 C 5.474171 3.649797 4.515827 12.163734 2.547977 18 C 1.379111 6.024204 7.797125 6.865033 4.409206 19 C 6.841472 5.096223 4.853255 14.179851 3.864428 20 C 6.813717 4.639384 4.973777 13.520312 3.842252 21 C 6.043862 2.199906 1.323092 12.288202 3.533510 22 C 2.313861 6.500645 7.980031 7.767281 4.790544 23 C 7.379795 5.254237 5.111406 14.446204 4.328699 24 C 2.457585 6.733433 8.662273 5.389545 5.512618 25 C 6.438302 1.321959 1.355227 11.791835 4.084918 26 C 3.735695 7.968329 9.812825 4.831762 6.815851 27 C 2.839500 6.454619 8.557809 4.833001 5.541317 28 C 4.873154 8.813170 10.737648 3.509159 7.908022 29 C 4.222190 7.466592 9.599688 3.510362 6.834910 30 C 5.068685 8.590546 10.641488 2.595248 7.917382 31 C 6.469992 9.720527 11.787144 1.159870 9.238573 32 H 3.327667 4.962017 5.977796 10.939023 2.141144 33 H 2.956137 2.719292 4.199482 9.354081 2.163952 34 H 3.981899 3.304716 3.917249 10.983749 2.197568 35 H 2.805751 5.332640 7.109191 9.341763 2.828502 36 H 4.067415 5.511462 6.830728 11.087162 2.770796 37 H 3.275189 6.411639 7.883457 10.193537 3.500324 38 H 3.766391 1.995260 4.085602 9.642677 1.934789 39 H 5.244087 3.549111 4.836454 11.459455 2.711753 40 H 7.577361 5.917067 5.377195 15.022873 4.726188 41 H 7.553298 5.225405 5.578981 13.927118 4.711021 42 H 6.368423 3.227688 2.152230 12.883761 3.923940 43 H 3.356289 7.348487 8.726863 7.732309 5.806787 44 H 7.160887 2.101082 2.149991 11.991507 4.924088 45 H 4.091011 8.426193 10.123718 5.633805 7.124230 46 H 2.469232 5.640044 7.810057 5.651285 4.737349 47 H 5.836280 9.794314 11.659148 3.490957 8.896546 48 H 4.854572 7.550485 9.738322 3.492778 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169233 3.087476 1.393743 3.845160 4.491900 17 C 3.563911 3.640740 1.394828 3.624662 4.910497 18 C 3.672389 4.405047 5.888328 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867449 5.831146 20 C 4.741691 4.800293 2.438388 4.687049 6.166245 21 C 4.828877 2.528658 3.455445 6.032658 5.411104 22 C 3.915542 4.546483 6.180029 4.770694 2.436423 23 C 5.074822 5.075013 2.792775 5.196199 6.528080 24 C 4.939853 5.514890 7.018397 5.351130 3.585406 25 C 5.612360 3.474526 4.081993 6.530924 6.171120 26 C 6.159707 6.694676 8.324104 6.587912 4.722650 27 C 5.222594 5.699514 7.004518 5.437883 4.124355 28 C 7.352879 7.806959 9.420984 7.672592 5.972202 29 C 6.583863 6.969016 8.272489 6.705575 5.509122 30 C 7.536221 7.927392 9.399586 7.724840 6.301897 31 C 8.916898 9.250591 10.701077 9.038749 7.719117 32 H 1.093512 2.822675 2.633243 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089039 2.864444 4.224427 3.066539 35 H 2.166711 4.187897 3.544121 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163874 4.705944 4.019490 1.092498 2.726464 38 H 3.223911 2.423014 2.715580 3.777950 3.753980 39 H 3.749010 3.882313 2.129819 3.624633 4.935217 40 H 5.163144 5.067392 3.424257 5.650325 6.474470 41 H 5.621930 5.709009 3.422469 5.387534 7.021655 42 H 4.986071 2.864565 3.751017 6.271491 5.564694 43 H 4.950588 5.417280 7.179495 5.814160 3.496140 44 H 6.467930 4.457618 4.880130 7.254462 7.021470 45 H 6.339196 6.913927 8.605733 6.862300 4.846738 46 H 4.577655 5.051756 6.142388 4.721038 3.722655 47 H 8.289020 8.733359 10.412803 8.629350 6.866487 48 H 7.050421 7.368163 8.507806 7.059151 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505457 4.151517 6.832461 4.226505 4.784586 22 C 6.653278 7.278620 1.367481 8.008335 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767526 1.475717 9.251502 9.140420 25 C 4.677922 4.178462 7.308240 5.290165 4.840814 26 C 9.121718 9.132128 2.510230 10.487128 10.499420 27 C 8.069260 7.525559 2.483456 9.376078 8.903922 28 C 10.310136 10.120149 3.780601 11.668338 11.500411 29 C 9.387511 8.690663 3.763104 10.676173 10.057461 30 C 10.430795 9.924645 4.269821 11.755861 11.302142 31 C 11.778250 11.143846 5.705175 13.088336 12.510927 32 H 2.753042 3.846056 4.310334 3.981413 4.816001 33 H 4.137738 4.473027 3.612491 5.461309 5.725209 34 H 2.924300 4.162970 4.688576 4.204467 5.161127 35 H 4.570970 3.833106 4.107389 5.593188 4.990924 36 H 3.385744 3.000770 5.355822 4.171948 3.851600 37 H 4.564666 4.627196 4.322438 5.532253 5.581773 38 H 3.997836 2.877107 4.909806 5.046637 4.191066 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405894 4.636675 7.082466 4.054129 5.150392 43 H 7.570231 8.315719 2.212042 8.914962 9.572486 44 H 5.562499 4.717728 8.035612 6.057864 5.271273 45 H 9.260548 9.533792 2.740514 10.626436 10.873823 46 H 7.291203 6.553958 2.671806 8.555931 7.924034 47 H 11.250141 11.155542 4.655327 12.615967 12.533510 48 H 9.712334 8.761005 4.630356 10.947203 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 4.794145 8.841911 0.000000 24 C 7.834520 2.538386 9.781426 0.000000 25 C 2.090525 7.713341 5.337671 8.010219 0.000000 26 C 8.959531 3.032860 11.088844 1.400356 9.212477 27 C 7.902163 3.763367 9.718281 1.400137 7.715913 28 C 9.988518 4.412962 12.186724 2.421563 10.029690 29 C 9.048581 4.946551 10.948248 2.421653 8.669365 30 C 10.029740 5.208997 12.124599 2.794299 9.784487 31 C 11.260964 6.620429 13.396124 4.229676 10.863988 32 H 4.832239 4.221901 4.843606 5.693701 5.970240 33 H 3.240225 3.838549 6.111540 4.607160 3.883933 34 H 2.645198 4.510101 5.149830 5.945733 4.135851 35 H 6.341659 4.878600 5.739962 4.914659 6.512259 36 H 6.020822 5.792181 4.341065 6.411268 6.495007 37 H 6.910523 4.658432 5.957321 5.393468 7.551776 38 H 3.706797 5.654388 5.090498 5.583092 3.187843 39 H 4.603473 7.258904 3.369686 7.386742 4.193912 40 H 4.714023 8.513588 2.161183 9.971236 6.017758 41 H 5.591613 9.418320 2.143918 9.810257 5.318376 42 H 1.080340 6.927822 4.875579 8.203959 3.149902 43 H 7.620471 1.079855 9.811905 2.943066 8.517490 44 H 3.134654 8.551718 5.900668 8.601802 1.080361 45 H 9.176183 2.746006 11.343092 2.161946 9.653908 46 H 7.212858 4.024196 8.803121 2.146125 6.907890 47 H 10.888802 5.076795 13.182738 3.404427 10.992130 48 H 9.315840 5.884823 11.089135 3.404744 8.698434 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525289 8.390099 33 H 5.748088 4.815032 6.820963 6.052668 6.952409 34 H 7.012030 6.349756 8.218317 7.659178 8.504254 35 H 6.209171 4.755847 7.159614 5.936222 7.043511 36 H 7.668914 6.417789 8.736818 7.656005 8.732624 37 H 6.493907 5.651918 7.607643 6.898558 7.785598 38 H 6.942344 5.169705 7.782323 6.244722 7.480562 39 H 8.779719 6.966940 9.660037 8.039432 9.332344 40 H 11.148917 10.203327 12.378842 11.530649 12.554986 41 H 11.191967 9.446553 12.120302 10.521558 11.816796 42 H 9.260724 8.437873 10.372138 9.642133 10.546243 43 H 2.930862 4.299473 4.259554 5.300438 5.284322 44 H 9.807614 8.157100 10.517457 8.991280 10.145414 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266309 3.314915 0.000000 34 H 9.868288 2.595269 1.778606 0.000000 35 H 8.292821 3.058508 4.276906 4.727829 0.000000 36 H 10.020027 2.493837 4.742109 4.532869 1.776047 37 H 9.104512 2.475473 4.896663 4.856703 1.774496 38 H 8.646913 4.034885 2.568279 3.478298 3.477093 39 H 10.482639 4.300060 4.508518 4.619374 3.513605 40 H 13.914142 4.513235 6.141342 4.679414 6.470431 41 H 12.962089 5.791042 6.572840 6.161502 5.545216 42 H 11.825853 4.755012 3.634102 2.541519 6.740110 43 H 6.624516 5.157612 4.669505 5.284469 5.936720 44 H 11.129571 6.907433 4.773920 5.187480 7.119731 45 H 4.583949 6.830182 6.005094 7.066094 6.642518 46 H 4.598456 5.585191 4.269245 5.814597 3.952182 47 H 2.675067 8.948873 7.736500 9.076953 8.160371 48 H 2.675714 8.056728 6.502822 8.162309 6.180771 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813245 0.000000 39 H 3.139689 4.681546 2.399558 0.000000 40 H 4.982726 6.188871 6.023462 4.948185 0.000000 41 H 4.513170 6.280415 4.739080 2.495003 4.297512 42 H 6.247146 7.042434 4.523531 5.259558 4.309739 43 H 6.831115 5.625386 6.642790 8.316917 9.352789 44 H 7.182429 8.308151 3.712035 4.569602 6.816156 45 H 7.950367 6.657778 7.495622 9.291907 11.200526 46 H 5.623816 5.094790 4.210680 5.939490 9.435430 47 H 9.705755 8.494659 8.828910 10.721139 13.289283 48 H 7.925052 7.345178 6.299329 8.004436 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461526 7.598399 0.000000 44 H 5.549831 4.165655 9.358826 0.000000 45 H 11.635806 9.355325 2.296803 10.330679 0.000000 46 H 8.422866 7.817707 4.765057 7.319296 4.294303 47 H 13.173598 11.225883 4.717129 11.489981 2.455646 48 H 10.456940 10.003123 6.316386 8.897096 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191597743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770267767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000431 -0.000003026 -0.000002018 2 9 0.000000298 -0.000001967 -0.000000378 3 9 -0.000000236 0.000001686 0.000000263 4 8 -0.000000189 0.000001400 0.000000553 5 7 0.000000091 -0.000000679 0.000002665 6 7 0.000000015 -0.000000313 -0.000001356 7 7 -0.000000147 0.000000297 0.000003419 8 7 0.000000233 -0.000000600 0.000004960 9 7 -0.000000244 0.000001803 -0.000000262 10 6 -0.000000021 0.000000112 0.000000132 11 6 0.000000020 -0.000000305 -0.000001594 12 6 0.000000192 -0.000001140 0.000001293 13 6 -0.000000071 0.000000583 0.000000066 14 6 -0.000000179 0.000001003 -0.000002697 15 6 0.000000167 -0.000001085 -0.000001562 16 6 0.000000084 -0.000000549 -0.000000056 17 6 -0.000000282 0.000002019 0.000000454 18 6 0.000000151 -0.000001302 -0.000001515 19 6 0.000000025 -0.000000156 -0.000000064 20 6 -0.000000378 0.000002418 0.000000472 21 6 0.000000352 -0.000001461 0.000003638 22 6 0.000000411 -0.000002818 -0.000001790 23 6 -0.000000217 0.000001325 0.000000128 24 6 0.000000114 -0.000000684 -0.000001247 25 6 0.000000019 0.000000415 0.000004772 26 6 0.000000237 -0.000001528 -0.000001655 27 6 -0.000000125 0.000000858 -0.000000641 28 6 0.000000097 -0.000000872 -0.000001488 29 6 -0.000000129 0.000001473 -0.000000270 30 6 -0.000000017 0.000000650 -0.000000787 31 6 -0.000000384 0.000001135 -0.000000410 32 1 0.000000162 -0.000001225 -0.000001914 33 1 0.000000219 -0.000001284 0.000001395 34 1 0.000000355 -0.000002225 0.000000893 35 1 -0.000000318 0.000001883 -0.000002352 36 1 -0.000000264 0.000001503 -0.000002677 37 1 -0.000000140 0.000000614 -0.000003857 38 1 -0.000000256 0.000001567 0.000001617 39 1 -0.000000452 0.000002871 0.000000595 40 1 0.000000149 -0.000001048 -0.000000282 41 1 -0.000000536 0.000003590 0.000000694 42 1 0.000000444 -0.000002453 0.000003170 43 1 0.000000557 -0.000003749 -0.000001931 44 1 -0.000000159 0.000001378 0.000005611 45 1 0.000000374 -0.000002658 -0.000002153 46 1 -0.000000247 0.000001481 -0.000000312 47 1 0.000000205 -0.000001552 -0.000001687 48 1 -0.000000412 0.000002616 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001548 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 0.000000099 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= 1.27D-11 DEPred=-2.35D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00303 0.00353 0.00474 0.00658 Eigenvalues --- 0.00835 0.00994 0.01164 0.01506 0.01534 Eigenvalues --- 0.01734 0.01878 0.01955 0.02101 0.02104 Eigenvalues --- 0.02149 0.02165 0.02190 0.02199 0.02209 Eigenvalues --- 0.02211 0.02215 0.02226 0.02250 0.02260 Eigenvalues --- 0.02275 0.02287 0.02290 0.02329 0.02464 Eigenvalues --- 0.02515 0.02720 0.02799 0.03505 0.03910 Eigenvalues --- 0.04945 0.05057 0.05309 0.05560 0.05618 Eigenvalues --- 0.05692 0.05973 0.06453 0.06504 0.06946 Eigenvalues --- 0.07669 0.08226 0.08330 0.09301 0.12301 Eigenvalues --- 0.14665 0.14916 0.15440 0.15902 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16026 0.16083 0.16151 0.16331 0.17051 Eigenvalues --- 0.17544 0.19304 0.20300 0.21968 0.22234 Eigenvalues --- 0.22726 0.23115 0.23379 0.23964 0.24099 Eigenvalues --- 0.24282 0.24804 0.24884 0.24979 0.25142 Eigenvalues --- 0.25288 0.25843 0.26012 0.26620 0.27394 Eigenvalues --- 0.28365 0.29063 0.29648 0.30351 0.31874 Eigenvalues --- 0.32396 0.32630 0.33316 0.34515 0.34528 Eigenvalues --- 0.34552 0.34639 0.34723 0.34867 0.35067 Eigenvalues --- 0.35453 0.35488 0.35530 0.35602 0.35654 Eigenvalues --- 0.35704 0.35741 0.36004 0.36052 0.36209 Eigenvalues --- 0.36325 0.40099 0.41550 0.42032 0.42632 Eigenvalues --- 0.42860 0.43451 0.44570 0.45816 0.46483 Eigenvalues --- 0.46818 0.46894 0.47356 0.47747 0.47821 Eigenvalues --- 0.48143 0.49222 0.49878 0.49999 0.51797 Eigenvalues --- 0.52428 0.53586 0.54935 0.56347 0.60958 Eigenvalues --- 0.63990 0.65188 1.28079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.71677193D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59902 0.40098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 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1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 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0.00000 0.00001 0.00001 1.20275 D44 -0.90423 -0.00000 0.00000 0.00001 0.00001 -0.90422 D45 -0.88652 0.00000 0.00000 0.00001 0.00001 -0.88651 D46 -2.97058 0.00000 0.00000 0.00001 0.00001 -2.97058 D47 1.20563 0.00000 0.00000 0.00001 0.00001 1.20564 D48 -3.06736 0.00000 0.00000 0.00001 0.00001 -3.06735 D49 0.06872 0.00000 0.00000 0.00001 0.00001 0.06873 D50 1.15333 0.00000 0.00000 0.00001 0.00001 1.15334 D51 -1.99377 0.00000 0.00000 0.00001 0.00001 -1.99376 D52 -0.96530 -0.00000 0.00000 0.00001 0.00001 -0.96529 D53 2.17078 -0.00000 0.00000 0.00001 0.00001 2.17080 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 -0.00000 0.00000 0.00000 0.00000 -0.98364 D56 -3.07194 -0.00000 0.00000 0.00000 0.00000 -3.07193 D57 -1.07129 -0.00000 0.00000 0.00000 0.00000 -1.07128 D58 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12366 D61 1.05743 0.00000 0.00000 0.00000 0.00000 1.05743 D62 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0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D90 0.21571 0.00000 0.00000 -0.00001 -0.00001 0.21571 D91 0.22896 0.00000 0.00000 -0.00001 -0.00001 0.22896 D92 -2.91095 0.00000 0.00000 -0.00001 -0.00000 -2.91095 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 -0.00000 0.00000 0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000030 0.000004 NO Predicted change in Energy=-4.593950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760039 -1.707152 2.595509 2 9 0 -3.549897 -0.986213 1.770211 3 9 0 -6.992741 -0.953895 -1.394656 4 8 0 -0.814904 0.232464 -1.269236 5 7 0 -2.113584 2.018081 0.699658 6 7 0 1.554228 -1.055092 0.250577 7 7 0 -1.845302 2.724874 -0.422824 8 7 0 -3.653223 3.571445 0.626076 9 7 0 8.627937 0.999059 -1.668056 10 6 0 -1.513027 -0.224066 -0.137179 11 6 0 -0.879506 -1.583716 0.285850 12 6 0 -1.361767 0.816086 1.000571 13 6 0 -2.998514 -0.432734 -0.467578 14 6 0 -0.817895 -2.562568 -0.891203 15 6 0 0.487903 -1.412411 0.896629 16 6 0 -3.943213 -0.798693 0.489573 17 6 0 -3.470740 -0.253401 -1.767727 18 6 0 2.656776 -0.986638 1.076196 19 6 0 -5.286718 -0.979841 0.211904 20 6 0 -4.810261 -0.424955 -2.099525 21 6 0 -3.197463 2.528935 1.301373 22 6 0 2.414565 -1.304219 2.384050 23 6 0 -5.696312 -0.785225 -1.097840 24 6 0 3.951393 -0.574440 0.500174 25 6 0 -2.795516 3.643931 -0.420694 26 6 0 5.149790 -0.724840 1.208849 27 6 0 3.986525 -0.017625 -0.784002 28 6 0 6.354423 -0.319840 0.656988 29 6 0 5.185950 0.388860 -1.347074 30 6 0 6.375602 0.240364 -0.625617 31 6 0 7.621245 0.659739 -1.202512 32 1 0 -1.532495 -2.000853 1.057452 33 1 0 -0.306838 1.078874 1.099808 34 1 0 -1.726867 0.428192 1.950438 35 1 0 -0.157117 -2.177676 -1.668633 36 1 0 -1.813191 -2.713654 -1.315806 37 1 0 -0.436491 -3.528720 -0.552628 38 1 0 -1.008389 1.180231 -1.368721 39 1 0 -2.756873 0.021718 -2.534269 40 1 0 -5.984099 -1.260544 0.990691 41 1 0 -5.164530 -0.283334 -3.113206 42 1 0 -3.605870 2.119142 2.213738 43 1 0 3.099171 -1.311080 3.219128 44 1 0 -2.864400 4.390454 -1.198600 45 1 0 5.150995 -1.172928 2.196280 46 1 0 3.059618 0.093969 -1.333898 47 1 0 7.278038 -0.440974 1.211327 48 1 0 5.205149 0.821723 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447068 0.000000 3 F 8.751823 4.676601 0.000000 4 O 4.602044 4.266567 6.291966 0.000000 5 N 5.072408 3.497836 6.084813 2.958300 0.000000 6 N 2.560201 5.325986 8.704465 3.095225 4.806133 7 N 5.961627 4.635430 6.401087 2.826701 1.353328 8 N 7.156754 4.700209 5.976156 4.774626 2.188342 9 N 9.349085 12.808694 15.744661 9.482298 11.046482 10 C 3.851488 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113089 6.371218 2.391856 3.829768 12 C 3.662325 2.937438 6.370071 2.406594 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921578 4.126967 6.400783 2.820482 5.019162 15 C 1.745602 4.153145 7.837107 3.015608 4.309850 16 C 5.232671 1.352736 3.588039 3.734034 3.365396 17 C 6.249057 3.613901 3.610313 2.745546 3.617939 18 C 2.534771 6.245354 9.960892 4.363465 5.650350 19 C 6.540170 2.333433 2.343548 4.864214 4.392518 20 C 7.397000 4.108330 2.353686 4.133334 4.590850 21 C 5.939784 3.563745 5.814019 4.190274 1.340830 22 C 1.715963 6.004393 10.143902 5.112472 5.863360 23 C 7.495014 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619180 11.113434 5.147766 6.598856 25 C 7.097432 5.177585 6.301214 4.034966 2.088925 26 C 4.707195 8.721697 12.420619 6.529542 7.780713 27 C 4.968482 8.016222 11.036022 4.832362 6.599748 28 C 6.081088 9.988937 13.518803 7.444100 8.784921 29 C 6.286964 9.376743 12.252582 6.003397 7.754139 30 C 6.760401 10.283969 13.443596 7.219258 8.773991 31 C 8.191660 11.676500 14.704058 8.447226 10.011505 32 H 2.776255 2.368001 6.076449 3.303955 4.076458 33 H 3.337257 3.902749 7.419959 2.566498 2.075226 34 H 3.340735 2.314403 6.389776 3.352057 2.059550 35 H 4.386967 4.975559 6.949709 2.530015 5.200090 36 H 4.788835 3.940012 5.470896 3.111006 5.151858 37 H 3.828911 4.642544 7.093881 3.847497 5.928563 38 H 5.213390 4.583190 6.353553 0.972417 2.490309 39 H 6.455407 4.491476 4.493675 2.327222 3.854551 40 H 6.946819 2.570651 2.607925 5.835830 5.080843 41 H 8.349683 5.191227 2.597195 4.752422 5.398398 42 H 5.817855 3.137368 5.825371 4.845632 2.128278 43 H 2.453021 6.812856 11.102309 6.152067 6.678612 44 H 8.044416 6.179991 6.756012 4.636195 3.129738 45 H 4.441315 8.713319 12.665430 7.041085 8.074437 46 H 4.896156 7.381597 10.107009 3.877536 5.882140 47 H 6.782586 10.856050 14.515831 8.491315 9.721693 48 H 7.107834 9.839707 12.362706 6.143004 8.014953 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975915 2.255094 0.000000 9 N 7.611705 10.687272 12.755669 0.000000 10 C 3.201408 2.981316 4.423675 10.328542 0.000000 11 C 2.490732 4.472016 5.863868 10.043901 1.558509 12 C 3.544972 2.429677 3.603195 10.341627 1.548958 13 C 4.650864 3.361902 4.202162 11.775634 1.536026 14 C 3.033663 5.406661 6.925845 10.124842 2.553498 15 C 1.296962 4.929699 6.485441 8.868650 2.546496 16 C 5.508604 4.201098 4.381875 12.881036 2.574649 17 C 5.474172 3.649785 4.515865 12.163740 2.547977 18 C 1.379111 6.024209 7.797103 6.865033 4.409201 19 C 6.841469 5.096188 4.853251 14.179842 3.864427 20 C 6.813719 4.639367 4.973816 13.520323 3.842252 21 C 6.043839 2.199906 1.323091 12.288129 3.533521 22 C 2.313861 6.500662 7.980014 7.767280 4.790544 23 C 7.379795 5.254209 5.111425 14.446208 4.328699 24 C 2.457585 6.733429 8.662239 5.389545 5.512610 25 C 6.438299 1.321959 1.355227 11.791800 4.084918 26 C 3.735696 7.968325 9.812784 4.831761 6.815842 27 C 2.839500 6.454607 8.557773 4.833002 5.541306 28 C 4.873155 8.813159 10.737598 3.509158 7.908012 29 C 4.222190 7.466573 9.599643 3.510363 6.834897 30 C 5.068685 8.590529 10.641436 2.595248 7.917370 31 C 6.469993 9.720505 11.787085 1.159870 9.238559 32 H 3.327667 4.962012 5.977798 10.939024 2.141143 33 H 2.956107 2.719302 4.199479 9.354018 2.163951 34 H 3.981864 3.304716 3.917246 10.983686 2.197569 35 H 2.805755 5.332635 7.109207 9.341778 2.828504 36 H 4.067418 5.511446 6.830746 11.087176 2.770795 37 H 3.275200 6.411633 7.883467 10.193568 3.500324 38 H 3.766404 1.995261 4.085617 9.642676 1.934788 39 H 5.244089 3.549114 4.836505 11.459468 2.711752 40 H 7.577358 5.917028 5.377178 15.022861 4.726189 41 H 7.553301 5.225394 5.579032 13.927137 4.711021 42 H 6.368389 3.227688 2.152230 12.883670 3.923955 43 H 3.356289 7.348507 8.726843 7.732307 5.806787 44 H 7.160891 2.101082 2.149991 11.991487 4.924086 45 H 4.091012 8.426194 10.123678 5.633804 7.124224 46 H 2.469231 5.640032 7.810030 5.651285 4.737338 47 H 5.836282 9.794303 11.659094 3.490956 8.896536 48 H 4.854571 7.550461 9.738277 3.492779 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528627 0.000000 14 C 1.532123 3.910231 3.077459 0.000000 15 C 1.507383 2.897979 3.869875 2.494857 0.000000 16 C 3.169237 3.087473 1.393743 3.845181 4.491896 17 C 3.563904 3.640747 1.394828 3.624657 4.910494 18 C 3.672389 4.405023 5.888324 4.292732 2.217553 19 C 4.449006 4.387777 2.448857 4.867469 5.831142 20 C 4.741684 4.800300 2.438388 4.687048 6.166242 21 C 4.828883 2.528658 3.455467 6.032672 5.411094 22 C 3.915542 4.546471 6.180024 4.770694 2.436423 23 C 5.074820 5.075017 2.792775 5.196210 6.528076 24 C 4.939854 5.514855 7.018392 5.351138 3.585406 25 C 5.612361 3.474526 4.081985 6.530926 6.171124 26 C 6.159709 6.694641 8.324098 6.587923 4.722651 27 C 5.222593 5.699474 7.004514 5.437892 4.124355 28 C 7.352881 7.806918 9.420978 7.672605 5.972202 29 C 6.583863 6.968971 8.272484 6.705587 5.509122 30 C 7.536222 7.927347 9.399580 7.724853 6.301897 31 C 8.916899 9.250542 10.701071 9.038764 7.719117 32 H 1.093512 2.822681 2.633235 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181555 2.622860 34 H 2.745296 1.089039 2.864451 4.224429 3.066519 35 H 2.166711 4.187892 3.544135 1.090488 2.753588 36 H 2.171135 4.245992 2.706858 1.092579 3.447192 37 H 2.163873 4.705944 4.019494 1.092498 2.726465 38 H 3.223913 2.423019 2.715568 3.777942 3.753996 39 H 3.748999 3.882323 2.129819 3.624615 4.935216 40 H 5.163149 5.067390 3.424257 5.650350 6.474466 41 H 5.621922 5.709018 3.422469 5.387526 7.021651 42 H 4.986078 2.864564 3.751054 6.271513 5.564676 43 H 4.950588 5.417269 7.179489 5.814159 3.496140 44 H 6.467929 4.457618 4.880115 7.254460 7.021479 45 H 6.339198 6.913897 8.605727 6.862310 4.846739 46 H 4.577653 5.051717 6.142385 4.721045 3.722654 47 H 8.289022 8.733318 10.412796 8.629364 6.866488 48 H 7.050420 7.368117 8.507802 7.059163 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628673 6.794998 0.000000 19 C 1.383807 2.782881 7.990379 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151560 6.832428 4.226516 4.784630 22 C 6.653266 7.278619 1.367481 8.008321 8.548313 23 C 2.365040 2.384272 8.633717 1.386027 1.385010 24 C 7.897797 7.767528 1.475717 9.251494 9.140424 25 C 4.677895 4.178471 7.308238 5.290135 4.840816 26 C 9.121706 9.132130 2.510230 10.487118 10.499423 27 C 8.069251 7.525564 2.483456 9.376072 8.903929 28 C 10.310123 10.120152 3.780601 11.668328 11.500416 29 C 9.387501 8.690669 3.763104 10.676167 10.057470 30 C 10.430783 9.924650 4.269821 11.755852 11.302149 31 C 11.778237 11.143852 5.705175 13.088327 12.510936 32 H 2.753041 3.846040 4.310334 3.981408 4.815984 33 H 4.137737 4.473029 3.612465 5.461308 5.725211 34 H 2.924305 4.162981 4.688536 4.204474 5.161140 35 H 4.570992 3.833113 4.107390 5.593213 4.990936 36 H 3.385774 3.000758 5.355825 4.171977 3.851595 37 H 4.564683 4.627186 4.322448 5.532269 5.581766 38 H 3.997823 2.877096 4.909824 5.046621 4.191053 39 H 3.350239 1.082998 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838910 2.163361 8.900481 3.399471 1.083103 42 H 3.405922 4.636732 7.082415 4.054169 5.150458 43 H 7.570217 8.315717 2.212043 8.914946 9.572481 44 H 5.562465 4.717726 8.035621 6.057823 5.271262 45 H 9.260536 9.533793 2.740514 10.626424 10.873823 46 H 7.291196 6.553965 2.671806 8.555928 7.924043 47 H 11.250127 11.155545 4.655327 12.615955 12.533513 48 H 9.712325 8.761013 4.630357 10.947199 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881868 0.000000 23 C 4.794176 8.841902 0.000000 24 C 7.834474 2.538386 9.781425 0.000000 25 C 2.090524 7.713347 5.337655 8.010208 0.000000 26 C 8.959478 3.032859 11.088841 1.400356 9.212463 27 C 7.902116 3.763367 9.718283 1.400137 7.715897 28 C 9.988456 4.412961 12.186722 2.421563 10.029669 29 C 9.048525 4.946552 10.948252 2.421653 8.669341 30 C 10.029677 5.208997 12.124600 2.794298 9.784461 31 C 11.260895 6.620428 13.396126 4.229675 10.863957 32 H 4.832245 4.221901 4.843594 5.693702 5.970236 33 H 3.240219 3.838547 6.111542 4.607118 3.883937 34 H 2.645195 4.510069 5.149842 5.945685 4.135849 35 H 6.341673 4.878598 5.739983 4.914666 6.512266 36 H 6.020845 5.792181 4.341080 6.411275 6.495004 37 H 6.910533 4.658434 5.957326 5.393486 7.551776 38 H 3.706811 5.654414 5.090482 5.583106 3.187852 39 H 4.603521 7.258908 3.369686 7.386750 4.193939 40 H 4.714023 8.513572 2.161183 9.971225 6.017719 41 H 5.591665 9.418318 2.143918 9.810265 5.318389 42 H 1.080340 6.927774 4.875637 8.203896 3.149902 43 H 7.620439 1.079855 9.811893 2.943065 8.517498 44 H 3.134653 8.551734 5.900638 8.601804 1.080361 45 H 9.176132 2.746005 11.343086 2.161946 9.653897 46 H 7.212820 4.024197 8.803125 2.146125 6.907877 47 H 10.888736 5.076794 13.182735 3.404427 10.992108 48 H 9.315784 5.884823 11.089141 3.404744 8.698407 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146847 8.074011 7.525289 8.390100 33 H 5.748049 4.814978 6.820915 6.052609 6.952352 34 H 7.011979 6.349705 8.218260 7.659123 8.504195 35 H 6.209178 4.755855 7.159624 5.936234 7.043523 36 H 7.668923 6.417795 8.736829 7.656014 8.732635 37 H 6.493927 5.651937 7.607667 6.898581 7.785624 38 H 6.942358 5.169711 7.782333 6.244723 7.480566 39 H 8.779727 6.966950 9.660046 8.039444 9.332355 40 H 11.148904 10.203319 12.378829 11.530641 12.554975 41 H 11.191974 9.446566 12.120312 10.521573 11.816810 42 H 9.260649 8.437812 10.372056 9.642062 10.546162 43 H 2.930860 4.299474 4.259552 5.300438 5.284321 44 H 9.807614 8.157097 10.517451 8.991270 10.145403 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266248 3.314927 0.000000 34 H 9.868227 2.595277 1.778606 0.000000 35 H 8.292835 3.058508 4.276891 4.727825 0.000000 36 H 10.020040 2.493838 4.742105 4.532879 1.776047 37 H 9.104540 2.475472 4.896659 4.856703 1.774497 38 H 8.646914 4.034885 2.568284 3.478302 3.477089 39 H 10.482651 4.300041 4.508522 4.619386 3.513601 40 H 13.914130 4.513235 6.141341 4.679420 6.470460 41 H 12.962106 5.791022 6.572843 6.161516 5.545224 42 H 11.825765 4.755022 3.634090 2.541514 6.740129 43 H 6.624514 5.157612 4.669506 5.284438 5.936717 44 H 11.129555 6.907427 4.773926 5.187479 7.119736 45 H 4.583949 6.830185 6.005065 7.066046 6.642524 46 H 4.598456 5.585189 4.269190 5.814551 3.952190 47 H 2.675066 8.948877 7.736454 9.076896 8.160382 48 H 2.675715 8.056728 6.502759 8.162253 6.180784 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976537 4.813241 0.000000 39 H 3.139657 4.681526 2.399552 0.000000 40 H 4.982763 6.188894 6.023446 4.948185 0.000000 41 H 4.513156 6.280401 4.739067 2.495003 4.297511 42 H 6.247183 7.042449 4.523546 5.259615 4.309768 43 H 6.831116 5.625387 6.642818 8.316921 9.352768 44 H 7.182418 8.308149 3.712042 4.569620 6.816106 45 H 7.950376 6.657796 7.495638 9.291913 11.200511 46 H 5.623819 5.094805 4.210683 5.939501 9.435425 47 H 9.705768 8.494685 8.828919 10.721148 13.289268 48 H 7.925061 7.345202 6.299326 8.004450 11.858916 41 42 43 44 45 41 H 0.000000 42 H 6.047945 0.000000 43 H 10.461523 7.598342 0.000000 44 H 5.549830 4.165655 9.358846 0.000000 45 H 11.635810 9.355251 2.296800 10.330682 0.000000 46 H 8.422880 7.817658 4.765058 7.319295 4.294303 47 H 13.173607 11.225795 4.717126 11.489974 2.455647 48 H 10.456960 10.003055 6.316387 8.897082 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200071414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778741504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 764. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000002974 -0.000001992 2 9 0.000000289 -0.000002015 -0.000000350 3 9 -0.000000464 0.000001656 0.000000160 4 8 -0.000000319 0.000001431 0.000000375 5 7 -0.000000106 -0.000000727 0.000002970 6 7 -0.000000149 -0.000000382 -0.000001253 7 7 0.000000018 0.000000564 0.000003551 8 7 0.000000245 -0.000000761 0.000004684 9 7 -0.000000408 0.000001690 -0.000000247 10 6 0.000000006 0.000000169 0.000000269 11 6 0.000000150 -0.000000387 -0.000001480 12 6 0.000000261 -0.000001201 0.000001111 13 6 -0.000000149 0.000000478 0.000000231 14 6 -0.000000230 0.000001051 -0.000002645 15 6 0.000000210 -0.000000975 -0.000001736 16 6 0.000000342 -0.000000443 -0.000000211 17 6 -0.000000380 0.000002105 0.000000328 18 6 0.000000316 -0.000001230 -0.000001414 19 6 -0.000000333 -0.000000208 -0.000000342 20 6 -0.000000336 0.000002437 0.000000427 21 6 0.000000372 -0.000001653 0.000003533 22 6 0.000000410 -0.000002803 -0.000001828 23 6 0.000000136 0.000001277 0.000000550 24 6 0.000000071 -0.000000702 -0.000001281 25 6 0.000000004 0.000000576 0.000004751 26 6 0.000000189 -0.000001416 -0.000001690 27 6 -0.000000151 0.000000782 -0.000000557 28 6 0.000000048 -0.000000869 -0.000001483 29 6 -0.000000168 0.000001426 -0.000000299 30 6 -0.000000137 0.000000552 -0.000000697 31 6 0.000000026 0.000001330 -0.000000540 32 1 0.000000197 -0.000001267 -0.000001884 33 1 0.000000235 -0.000001253 0.000001414 34 1 0.000000313 -0.000002231 0.000000869 35 1 -0.000000341 0.000001859 -0.000002342 36 1 -0.000000298 0.000001494 -0.000002703 37 1 -0.000000137 0.000000584 -0.000003877 38 1 -0.000000109 0.000001599 0.000001664 39 1 -0.000000405 0.000002932 0.000000646 40 1 0.000000235 -0.000001087 -0.000000250 41 1 -0.000000554 0.000003615 0.000000702 42 1 0.000000347 -0.000002507 0.000003161 43 1 0.000000570 -0.000003775 -0.000001944 44 1 -0.000000156 0.000001405 0.000005639 45 1 0.000000383 -0.000002649 -0.000002105 46 1 -0.000000240 0.000001470 -0.000000340 47 1 0.000000215 -0.000001543 -0.000001670 48 1 -0.000000397 0.000002577 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001549 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 0.000000067 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= -3.05D-11 DEPred=-4.59D-11 R= 6.63D-01 Trust test= 6.63D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00272 0.00323 0.00467 0.00607 Eigenvalues --- 0.00825 0.00957 0.01177 0.01493 0.01501 Eigenvalues --- 0.01726 0.01858 0.01950 0.02088 0.02102 Eigenvalues --- 0.02150 0.02165 0.02180 0.02197 0.02209 Eigenvalues --- 0.02211 0.02212 0.02220 0.02249 0.02257 Eigenvalues --- 0.02273 0.02279 0.02287 0.02323 0.02478 Eigenvalues --- 0.02518 0.02664 0.02795 0.03368 0.03901 Eigenvalues --- 0.04934 0.05137 0.05260 0.05513 0.05618 Eigenvalues --- 0.05688 0.05936 0.06458 0.06500 0.06938 Eigenvalues --- 0.07676 0.08267 0.08356 0.09305 0.12354 Eigenvalues --- 0.14095 0.15090 0.15494 0.15908 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16022 0.16077 0.16151 0.16314 0.17036 Eigenvalues --- 0.17486 0.19260 0.20389 0.21769 0.22021 Eigenvalues --- 0.22746 0.22767 0.23319 0.23904 0.24021 Eigenvalues --- 0.24221 0.24800 0.24830 0.24983 0.25147 Eigenvalues --- 0.25280 0.25814 0.25893 0.26584 0.27134 Eigenvalues --- 0.28410 0.28960 0.29635 0.30570 0.31793 Eigenvalues --- 0.32415 0.32627 0.32814 0.34507 0.34552 Eigenvalues --- 0.34588 0.34676 0.34805 0.34881 0.35049 Eigenvalues --- 0.35465 0.35486 0.35532 0.35587 0.35632 Eigenvalues --- 0.35694 0.35737 0.36007 0.36054 0.36169 Eigenvalues --- 0.36352 0.40034 0.41606 0.42034 0.42620 Eigenvalues --- 0.42864 0.43470 0.44252 0.45735 0.46168 Eigenvalues --- 0.46712 0.46870 0.47305 0.47733 0.47795 Eigenvalues --- 0.48135 0.48880 0.49569 0.49870 0.51903 Eigenvalues --- 0.52433 0.53539 0.54880 0.56406 0.61001 Eigenvalues --- 0.64205 0.65045 1.28173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.31381099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82685 0.17315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.939300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707134 2.595522 2 9 0 -3.549903 -0.986230 1.770208 3 9 0 -6.992733 -0.953913 -1.394674 4 8 0 -0.814902 0.232471 -1.269222 5 7 0 -2.113595 2.018086 0.699660 6 7 0 1.554229 -1.055083 0.250584 7 7 0 -1.845291 2.724887 -0.422812 8 7 0 -3.653244 3.571439 0.626047 9 7 0 8.627939 0.999035 -1.668078 10 6 0 -1.513029 -0.224061 -0.137168 11 6 0 -0.879504 -1.583708 0.285865 12 6 0 -1.361780 0.816093 1.000582 13 6 0 -2.998513 -0.432734 -0.467574 14 6 0 -0.817894 -2.562563 -0.891185 15 6 0 0.487905 -1.412399 0.896640 16 6 0 -3.943214 -0.798704 0.489570 17 6 0 -3.470735 -0.253395 -1.767725 18 6 0 2.656780 -0.986630 1.076201 19 6 0 -5.286718 -0.979859 0.211893 20 6 0 -4.810252 -0.424955 -2.099529 21 6 0 -3.197494 2.528928 1.301350 22 6 0 2.414572 -1.304205 2.384056 23 6 0 -5.696306 -0.785237 -1.097851 24 6 0 3.951396 -0.574438 0.500173 25 6 0 -2.795511 3.643937 -0.420701 26 6 0 5.149799 -0.724870 1.208831 27 6 0 3.986522 -0.017596 -0.783991 28 6 0 6.354431 -0.319876 0.656965 29 6 0 5.185947 0.388883 -1.347068 30 6 0 6.375605 0.240354 -0.625628 31 6 0 7.621247 0.659723 -1.202528 32 1 0 -1.532491 -2.000844 1.057470 33 1 0 -0.306852 1.078882 1.099830 34 1 0 -1.726888 0.428199 1.950446 35 1 0 -0.157122 -2.177671 -1.668619 36 1 0 -1.813192 -2.713657 -1.315782 37 1 0 -0.436483 -3.528713 -0.552608 38 1 0 -1.008377 1.180240 -1.368702 39 1 0 -2.756865 0.021733 -2.534261 40 1 0 -5.984099 -1.260572 0.990676 41 1 0 -5.164518 -0.283329 -3.113211 42 1 0 -3.605921 2.119128 2.213702 43 1 0 3.099180 -1.311064 3.219132 44 1 0 -2.864380 4.390464 -1.198605 45 1 0 5.151008 -1.172981 2.196252 46 1 0 3.059610 0.094023 -1.333874 47 1 0 7.278051 -0.441037 1.211291 48 1 0 5.205140 0.821767 -2.340780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602039 4.266567 6.291966 0.000000 5 N 5.072412 3.497851 6.084817 2.958297 0.000000 6 N 2.560201 5.325990 8.704462 3.095220 4.806139 7 N 5.961620 4.635453 6.401113 2.826703 1.353329 8 N 7.156765 4.700226 5.976145 4.774613 2.188342 9 N 9.349085 12.808706 15.744655 9.482297 11.046503 10 C 3.851489 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371218 2.391856 3.829769 12 C 3.662328 2.937443 6.370070 2.406595 1.449334 13 C 5.013324 2.370245 4.133392 2.419358 2.855177 14 C 3.921578 4.126950 6.400773 2.820485 5.019161 15 C 1.745602 4.153148 7.837109 3.015603 4.309853 16 C 5.232679 1.352736 3.588039 3.734034 3.365405 17 C 6.249062 3.613901 3.610313 2.745545 3.617933 18 C 2.534771 6.245363 9.960893 4.363461 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397006 4.108330 2.353686 4.133333 4.590846 21 C 5.939799 3.563756 5.813997 4.190262 1.340830 22 C 1.715963 6.004405 10.143909 5.112466 5.863370 23 C 7.495022 3.587925 1.340626 4.989308 4.891368 24 C 3.982236 7.619190 11.113433 5.147762 6.598870 25 C 7.097432 5.177609 6.301231 4.034960 2.088925 26 C 4.707196 8.721713 12.420619 6.529541 7.780743 27 C 4.968480 8.016227 11.036016 4.832355 6.599746 28 C 6.081089 9.988953 13.518802 7.444100 8.784951 29 C 6.286963 9.376749 12.252575 6.003392 7.754142 30 C 6.760401 10.283980 13.443591 7.219256 8.774009 31 C 8.191660 11.676512 14.704052 8.447225 10.011525 32 H 2.776255 2.367992 6.076455 3.303956 4.076457 33 H 3.337252 3.902752 7.419960 2.566502 2.075225 34 H 3.340749 2.314406 6.389771 3.352057 2.059551 35 H 4.386969 4.975543 6.949691 2.530015 5.200087 36 H 4.788834 3.939988 5.470884 3.111016 5.151858 37 H 3.828910 4.642530 7.093876 3.847498 5.928563 38 H 5.213378 4.583197 6.353565 0.972417 2.490304 39 H 6.455410 4.491476 4.493675 2.327221 3.854539 40 H 6.946829 2.570650 2.607926 5.835830 5.080855 41 H 8.349688 5.191226 2.597194 4.752421 5.398391 42 H 5.817880 3.137366 5.825328 4.845618 2.128278 43 H 2.453021 6.812871 11.102318 6.152061 6.678623 44 H 8.044412 6.180018 6.756042 4.636190 3.129739 45 H 4.441316 8.713338 12.665433 7.041086 8.074476 46 H 4.896154 7.381595 10.107001 3.877524 5.882120 47 H 6.782588 10.856068 14.515832 8.491316 9.721732 48 H 7.107833 9.839709 12.362696 6.142998 8.014945 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975919 2.255094 0.000000 9 N 7.611705 10.687273 12.755694 0.000000 10 C 3.201409 2.981322 4.423667 10.328547 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.544983 2.429676 3.603195 10.341649 1.548958 13 C 4.650864 3.361919 4.202152 11.775635 1.536026 14 C 3.033661 5.406667 6.925834 10.124836 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508605 4.201121 4.381879 12.881041 2.574649 17 C 5.474170 3.649797 4.515839 12.163734 2.547977 18 C 1.379111 6.024204 7.797116 6.865033 4.409204 19 C 6.841470 5.096216 4.853254 14.179845 3.864428 20 C 6.813715 4.639384 4.973790 13.520314 3.842252 21 C 6.043850 2.199906 1.323092 12.288163 3.533512 22 C 2.313861 6.500655 7.980030 7.767280 4.790546 23 C 7.379793 5.254233 5.111413 14.446203 4.328699 24 C 2.457585 6.733425 8.662256 5.389545 5.512613 25 C 6.438296 1.321959 1.355228 11.791805 4.084918 26 C 3.735693 7.968335 9.812822 4.831761 6.815849 27 C 2.839502 6.454587 8.557768 4.833002 5.541305 28 C 4.873153 8.813169 10.737637 3.509158 7.908019 29 C 4.222192 7.466556 9.599642 3.510363 6.834898 30 C 5.068685 8.590527 10.641457 2.595248 7.917374 31 C 6.469993 9.720504 11.787108 1.159870 9.238564 32 H 3.327667 4.962016 5.977796 10.939024 2.141144 33 H 2.956121 2.719294 4.199482 9.354047 2.163951 34 H 3.981882 3.304716 3.917249 10.983716 2.197569 35 H 2.805756 5.332637 7.109192 9.341776 2.828501 36 H 4.067418 5.511459 6.830733 11.087173 2.770797 37 H 3.275194 6.411637 7.883459 10.193554 3.500324 38 H 3.766392 1.995261 4.085605 9.642669 1.934789 39 H 5.244086 3.549117 4.836471 11.459458 2.711752 40 H 7.577358 5.917057 5.377190 15.022865 4.726189 41 H 7.553296 5.225407 5.578999 13.927123 4.711021 42 H 6.368406 3.227688 2.152230 12.883717 3.923942 43 H 3.356289 7.348499 8.726864 7.732307 5.806789 44 H 7.160883 2.101082 2.149991 11.991481 4.924088 45 H 4.091008 8.426213 10.123730 5.633805 7.124233 46 H 2.469236 5.639994 7.810001 5.651286 4.737332 47 H 5.836279 9.794321 11.659145 3.490956 8.896545 48 H 4.854574 7.550433 9.738261 3.492779 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491898 17 C 3.563907 3.640743 1.394828 3.624658 4.910495 18 C 3.672389 4.405037 5.888326 4.292730 2.217553 19 C 4.449003 4.387779 2.448857 4.867455 5.831144 20 C 4.741687 4.800297 2.438388 4.687045 6.166243 21 C 4.828878 2.528658 3.455450 6.032660 5.411101 22 C 3.915542 4.546482 6.180028 4.770692 2.436423 23 C 5.074820 5.075016 2.792775 5.196201 6.528077 24 C 4.939853 5.514873 7.018394 5.351135 3.585405 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159705 6.694670 8.324102 6.587909 4.722649 27 C 5.222596 5.699480 7.004511 5.437900 4.124356 28 C 7.352878 7.806947 9.420982 7.672592 5.972201 29 C 6.583865 6.968981 8.272481 6.705592 5.509123 30 C 7.536221 7.927368 9.399581 7.724849 6.301896 31 C 8.916898 9.250564 10.701072 9.038759 7.719117 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864447 4.224428 3.066531 35 H 2.166711 4.187894 3.544124 1.090488 2.753590 36 H 2.171135 4.245992 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715577 3.777947 3.753986 39 H 3.749005 3.882317 2.129819 3.624624 4.935216 40 H 5.163145 5.067393 3.424257 5.650333 6.474468 41 H 5.621925 5.709013 3.422468 5.387527 7.021652 42 H 4.986070 2.864564 3.751025 6.271495 5.564687 43 H 4.950588 5.417280 7.179494 5.814157 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021473 45 H 6.339192 6.913932 8.605733 6.862288 4.846735 46 H 4.577659 5.051709 6.142378 4.721066 3.722656 47 H 8.289018 8.733353 10.412801 8.629346 6.866486 48 H 7.050424 7.368119 8.507797 7.059175 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794997 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133714 2.424378 0.000000 21 C 3.505456 4.151530 6.832449 4.226507 4.784600 22 C 6.653274 7.278620 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897802 7.767525 1.475717 9.251498 9.140420 25 C 4.677914 4.178468 7.308238 5.290158 4.840818 26 C 9.121715 9.132129 2.510230 10.487125 10.499420 27 C 8.069250 7.525557 2.483456 9.376071 8.903921 28 C 10.310131 10.120150 3.780601 11.668334 11.500412 29 C 9.387501 8.690662 3.763104 10.676165 10.057461 30 C 10.430788 9.924644 4.269821 11.755855 11.302142 31 C 11.778242 11.143845 5.705175 13.088330 12.510928 32 H 2.753041 3.846048 4.310334 3.981410 4.815993 33 H 4.137738 4.473028 3.612480 5.461310 5.725210 34 H 2.924304 4.162975 4.688559 4.204471 5.161134 35 H 4.570976 3.833104 4.107391 5.593195 4.990923 36 H 3.385754 3.000765 5.355824 4.171957 3.851596 37 H 4.564673 4.627191 4.322440 5.532259 5.581768 38 H 3.997832 2.877105 4.909811 5.046633 4.191063 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405898 4.636690 7.082448 4.054138 5.150410 43 H 7.570227 8.315719 2.212042 8.914957 9.572485 44 H 5.562489 4.717731 8.035614 6.057854 5.271275 45 H 9.260547 9.533792 2.740514 10.626434 10.873821 46 H 7.291191 6.553955 2.671806 8.555922 7.924033 47 H 11.250138 11.155543 4.655327 12.615964 12.533510 48 H 9.712322 8.761003 4.630356 10.947195 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881892 0.000000 23 C 4.794154 8.841908 0.000000 24 C 7.834500 2.538386 9.781424 0.000000 25 C 2.090525 7.713348 5.337670 8.010209 0.000000 26 C 8.959524 3.032861 11.088842 1.400356 9.212481 27 C 7.902121 3.763364 9.718278 1.400137 7.715878 28 C 9.988503 4.412962 12.186723 2.421563 10.029687 29 C 9.048535 4.946549 10.948246 2.421653 8.669325 30 C 10.029707 5.208996 12.124597 2.794298 9.784464 31 C 11.260928 6.620428 13.396122 4.229675 10.863961 32 H 4.832240 4.221901 4.843599 5.693701 5.970239 33 H 3.240224 3.838553 6.111542 4.607139 3.883934 34 H 2.645198 4.510092 5.149836 5.945711 4.135851 35 H 6.341660 4.878599 5.739965 4.914666 6.512258 36 H 6.020828 5.792179 4.341068 6.411273 6.495007 37 H 6.910525 4.658428 5.957322 5.393475 7.551775 38 H 3.706800 5.654400 5.090494 5.583094 3.187845 39 H 4.603487 7.258907 3.369686 7.386744 4.193923 40 H 4.714021 8.513583 2.161183 9.971230 6.017747 41 H 5.591630 9.418319 2.143918 9.810259 5.318385 42 H 1.080340 6.927811 4.875594 8.203933 3.149902 43 H 7.620467 1.079855 9.811901 2.943065 8.517500 44 H 3.134654 8.551728 5.900664 8.601796 1.080361 45 H 9.176190 2.746010 11.343089 2.161946 9.653927 46 H 7.212803 4.024192 8.803117 2.146125 6.907837 47 H 10.888794 5.076797 13.182737 3.404427 10.992136 48 H 9.315781 5.884820 11.089133 3.404744 8.698377 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525291 8.390100 33 H 5.748082 4.814987 6.820950 6.052623 6.952378 34 H 7.012017 6.349719 8.218299 7.659140 8.504224 35 H 6.209168 4.755868 7.159614 5.936243 7.043522 36 H 7.668910 6.417805 8.736818 7.656022 8.732633 37 H 6.493901 5.651943 7.607643 6.898583 7.785611 38 H 6.942352 5.169692 7.782328 6.244707 7.480557 39 H 8.779721 6.966941 9.660039 8.039433 9.332346 40 H 11.148913 10.203319 12.378837 11.530641 12.554979 41 H 11.191968 9.446556 12.120304 10.521561 11.816799 42 H 9.260709 8.437828 10.372116 9.642083 10.546205 43 H 2.930865 4.299469 4.259556 5.300434 5.284320 44 H 9.807623 8.157068 10.517459 8.991243 10.145395 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314920 0.000000 34 H 9.868256 2.595273 1.778606 0.000000 35 H 8.292833 3.058508 4.276899 4.727827 0.000000 36 H 10.020038 2.493836 4.742108 4.532874 1.776046 37 H 9.104527 2.475474 4.896661 4.856704 1.774496 38 H 8.646905 4.034885 2.568279 3.478299 3.477089 39 H 10.482641 4.300052 4.508519 4.619379 3.513599 40 H 13.914134 4.513233 6.141343 4.679418 6.470439 41 H 12.962093 5.791032 6.572842 6.161509 5.545213 42 H 11.825811 4.755013 3.634099 2.541517 6.740112 43 H 6.624513 5.157612 4.669512 5.284461 5.936719 44 H 11.129548 6.907432 4.773922 5.187481 7.119730 45 H 4.583949 6.830179 6.005104 7.066092 6.642506 46 H 4.598456 5.585194 4.269184 5.814551 3.952217 47 H 2.675066 8.948872 7.736494 9.076940 8.160367 48 H 2.675715 8.056731 6.502766 8.162263 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139677 4.681537 2.399558 0.000000 40 H 4.982738 6.188880 6.023457 4.948185 0.000000 41 H 4.513162 6.280407 4.739077 2.495002 4.297512 42 H 6.247154 7.042436 4.523534 5.259574 4.309744 43 H 6.831113 5.625381 6.642804 8.316920 9.352782 44 H 7.182427 8.308150 3.712037 4.569611 6.816143 45 H 7.950355 6.657760 7.495637 9.291909 11.200522 46 H 5.623842 5.094827 4.210653 5.939490 9.435420 47 H 9.705751 8.494653 8.828918 10.721141 13.289279 48 H 7.925076 7.345213 6.299305 8.004438 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047894 0.000000 43 H 10.461525 7.598387 0.000000 44 H 5.549837 4.165656 9.358839 0.000000 45 H 11.635805 9.355325 2.296813 10.330703 0.000000 46 H 8.422869 7.817650 4.765051 7.319246 4.294303 47 H 13.173599 11.225868 4.717132 11.489992 2.455647 48 H 10.456945 10.003062 6.316381 8.897040 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196140449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774810403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1618 1426. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000280 -0.000002992 -0.000002098 2 9 0.000000258 -0.000001980 -0.000000467 3 9 -0.000000269 0.000001672 0.000000255 4 8 -0.000000108 0.000001394 0.000000442 5 7 -0.000000121 -0.000000764 0.000002744 6 7 0.000000119 -0.000000357 -0.000001222 7 7 0.000000255 0.000000534 0.000002855 8 7 0.000000345 -0.000000991 0.000004985 9 7 -0.000000376 0.000001754 -0.000000225 10 6 0.000000073 0.000000061 0.000000110 11 6 0.000000035 -0.000000292 -0.000001509 12 6 0.000000359 -0.000001321 0.000001188 13 6 -0.000000098 0.000000664 -0.000000130 14 6 -0.000000188 0.000000880 -0.000002819 15 6 0.000000244 -0.000001064 -0.000001474 16 6 0.000000089 -0.000000618 0.000000378 17 6 -0.000000428 0.000002089 0.000000297 18 6 -0.000000017 -0.000001214 -0.000001642 19 6 -0.000000051 -0.000000163 -0.000000100 20 6 -0.000000394 0.000002404 0.000000535 21 6 0.000000000 -0.000000999 0.000003661 22 6 0.000000536 -0.000002853 -0.000001738 23 6 -0.000000102 0.000001391 -0.000000013 24 6 0.000000183 -0.000000702 -0.000001168 25 6 -0.000000096 0.000000288 0.000005257 26 6 0.000000264 -0.000001434 -0.000001636 27 6 -0.000000167 0.000000862 -0.000000810 28 6 -0.000000080 -0.000000950 -0.000001107 29 6 -0.000000281 0.000001331 -0.000000314 30 6 -0.000000124 0.000000676 -0.000000907 31 6 0.000000011 0.000001259 -0.000000556 32 1 0.000000187 -0.000001225 -0.000001885 33 1 0.000000262 -0.000001240 0.000001425 34 1 0.000000254 -0.000002269 0.000000953 35 1 -0.000000319 0.000001891 -0.000002320 36 1 -0.000000267 0.000001516 -0.000002661 37 1 -0.000000169 0.000000634 -0.000003850 38 1 -0.000000260 0.000001669 0.000001653 39 1 -0.000000405 0.000002865 0.000000659 40 1 0.000000169 -0.000001073 -0.000000243 41 1 -0.000000550 0.000003594 0.000000725 42 1 0.000000423 -0.000002393 0.000003123 43 1 0.000000595 -0.000003747 -0.000001942 44 1 -0.000000122 0.000001312 0.000005619 45 1 0.000000362 -0.000002569 -0.000002126 46 1 -0.000000179 0.000001390 -0.000000331 47 1 0.000000262 -0.000001472 -0.000001637 48 1 -0.000000394 0.000002552 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000116 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= 5.09D-11 DEPred=-1.94D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00298 0.00367 0.00452 0.00620 Eigenvalues --- 0.00826 0.00977 0.01164 0.01491 0.01534 Eigenvalues --- 0.01728 0.01866 0.01948 0.02099 0.02103 Eigenvalues --- 0.02151 0.02165 0.02191 0.02201 0.02210 Eigenvalues --- 0.02211 0.02215 0.02223 0.02250 0.02265 Eigenvalues --- 0.02268 0.02279 0.02287 0.02325 0.02467 Eigenvalues --- 0.02514 0.02725 0.02813 0.03302 0.03915 Eigenvalues --- 0.04944 0.05112 0.05284 0.05554 0.05618 Eigenvalues --- 0.05682 0.05836 0.06438 0.06487 0.06768 Eigenvalues --- 0.07769 0.08244 0.08418 0.09302 0.12321 Eigenvalues --- 0.14500 0.15159 0.15516 0.15887 0.15962 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16023 0.16079 0.16150 0.16347 0.17014 Eigenvalues --- 0.17822 0.19355 0.19430 0.21966 0.22063 Eigenvalues --- 0.22742 0.22962 0.23327 0.23907 0.23984 Eigenvalues --- 0.24313 0.24802 0.24855 0.24935 0.25116 Eigenvalues --- 0.25266 0.25846 0.25943 0.26659 0.27270 Eigenvalues --- 0.28445 0.29022 0.29647 0.30549 0.31963 Eigenvalues --- 0.32357 0.32543 0.33131 0.34510 0.34548 Eigenvalues --- 0.34596 0.34702 0.34852 0.34883 0.35075 Eigenvalues --- 0.35461 0.35488 0.35536 0.35603 0.35648 Eigenvalues --- 0.35717 0.35746 0.36002 0.36059 0.36229 Eigenvalues --- 0.36305 0.40191 0.41541 0.42065 0.42640 Eigenvalues --- 0.42896 0.43473 0.44451 0.45877 0.46286 Eigenvalues --- 0.46721 0.46813 0.47262 0.47756 0.47807 Eigenvalues --- 0.48157 0.49194 0.49563 0.49879 0.51979 Eigenvalues --- 0.52422 0.53603 0.54788 0.56436 0.61024 Eigenvalues --- 0.64437 0.65103 1.28152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.26641197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26812 0.73188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 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D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 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 0.000028 0.000004 NO Predicted change in Energy=-4.027286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595519 2 9 0 -3.549905 -0.986250 1.770201 3 9 0 -6.992732 -0.953904 -1.394683 4 8 0 -0.814902 0.232481 -1.269216 5 7 0 -2.113604 2.018082 0.699673 6 7 0 1.554232 -1.055083 0.250581 7 7 0 -1.845297 2.724890 -0.422794 8 7 0 -3.653253 3.571434 0.626066 9 7 0 8.627946 0.999016 -1.668088 10 6 0 -1.513030 -0.224059 -0.137166 11 6 0 -0.879502 -1.583707 0.285860 12 6 0 -1.361787 0.816088 1.000590 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817890 -2.562557 -0.891194 15 6 0 0.487907 -1.412396 0.896637 16 6 0 -3.943215 -0.798713 0.489564 17 6 0 -3.470734 -0.253381 -1.767725 18 6 0 2.656782 -0.986626 1.076199 19 6 0 -5.286718 -0.979866 0.211885 20 6 0 -4.810252 -0.424938 -2.099532 21 6 0 -3.197504 2.528920 1.301365 22 6 0 2.414572 -1.304198 2.384055 23 6 0 -5.696305 -0.785231 -1.097857 24 6 0 3.951399 -0.574438 0.500170 25 6 0 -2.795519 3.643939 -0.420679 26 6 0 5.149796 -0.724826 1.208849 27 6 0 3.986533 -0.017646 -0.784015 28 6 0 6.354429 -0.319837 0.656981 29 6 0 5.185959 0.388827 -1.347094 30 6 0 6.375610 0.240344 -0.625634 31 6 0 7.621254 0.659707 -1.202536 32 1 0 -1.532488 -2.000848 1.057464 33 1 0 -0.306860 1.078880 1.099844 34 1 0 -1.726898 0.428187 1.950450 35 1 0 -0.157117 -2.177661 -1.668625 36 1 0 -1.813187 -2.713647 -1.315793 37 1 0 -0.436480 -3.528708 -0.552621 38 1 0 -1.008377 1.180251 -1.368689 39 1 0 -2.756864 0.021755 -2.534258 40 1 0 -5.984099 -1.260586 0.990665 41 1 0 -5.164517 -0.283303 -3.113212 42 1 0 -3.605933 2.119115 2.213713 43 1 0 3.099179 -1.311057 3.219132 44 1 0 -2.864387 4.390471 -1.198578 45 1 0 5.151000 -1.172896 2.196288 46 1 0 3.059626 0.093939 -1.333914 47 1 0 7.278044 -0.440962 1.211324 48 1 0 5.205158 0.821673 -2.340823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072402 3.497856 6.084810 2.958297 0.000000 6 N 2.560201 5.325992 8.704466 3.095222 4.806147 7 N 5.961610 4.635458 6.401107 2.826702 1.353329 8 N 7.156755 4.700234 5.976138 4.774614 2.188342 9 N 9.349087 12.808714 15.744657 9.482302 11.046524 10 C 3.851484 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662319 2.937445 6.370067 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419358 2.855176 14 C 3.921582 4.126945 6.400777 2.820487 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617927 18 C 2.534771 6.245366 9.960896 4.363460 5.650365 19 C 6.540180 2.333433 2.343548 4.864214 4.392525 20 C 7.397007 4.108330 2.353686 4.133333 4.590839 21 C 5.939790 3.563763 5.813991 4.190263 1.340830 22 C 1.715963 6.004406 10.143911 5.112463 5.863366 23 C 7.495023 3.587925 1.340626 4.989308 4.891362 24 C 3.982237 7.619194 11.113436 5.147764 6.598880 25 C 7.097421 5.177615 6.301226 4.034960 2.088925 26 C 4.707195 8.721711 12.420622 6.529538 7.780732 27 C 4.968483 8.016240 11.036021 4.832366 6.599787 28 C 6.081088 9.988954 13.518805 7.444098 8.784946 29 C 6.286965 9.376762 12.252579 6.003402 7.754182 30 C 6.760402 10.283988 13.443595 7.219261 8.774027 31 C 8.191661 11.676520 14.704055 8.447230 10.011546 32 H 2.776255 2.367990 6.076462 3.303956 4.076457 33 H 3.337239 3.902752 7.419957 2.566504 2.075225 34 H 3.340743 2.314406 6.389765 3.352057 2.059550 35 H 4.386971 4.975540 6.949695 2.530018 5.200090 36 H 4.788838 3.939981 5.470887 3.111015 5.151855 37 H 3.828919 4.642522 7.093879 3.847500 5.928563 38 H 5.213368 4.583200 6.353566 0.972417 2.490303 39 H 6.455409 4.491476 4.493675 2.327220 3.854532 40 H 6.946829 2.570650 2.607926 5.835830 5.080853 41 H 8.349690 5.191227 2.597194 4.752421 5.398382 42 H 5.817874 3.137376 5.825322 4.845621 2.128279 43 H 2.453021 6.812871 11.102320 6.152058 6.678619 44 H 8.044400 6.180025 6.756036 4.636190 3.129739 45 H 4.441315 8.713331 12.665436 7.041079 8.074446 46 H 4.896158 7.381615 10.107006 3.877544 5.882186 47 H 6.782586 10.856065 14.515833 8.491312 9.721715 48 H 7.107836 9.839727 12.362701 6.143013 8.015004 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687292 12.755717 0.000000 10 C 3.201413 2.981322 4.423669 10.328553 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650867 3.361918 4.202153 11.775640 1.536027 14 C 3.033659 5.406667 6.925836 10.124829 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508607 4.201122 4.381882 12.881047 2.574649 17 C 5.474173 3.649792 4.515834 12.163736 2.547977 18 C 1.379111 6.024205 7.797119 6.865034 4.409205 19 C 6.841473 5.096215 4.853254 14.179849 3.864428 20 C 6.813719 4.639377 4.973783 13.520316 3.842252 21 C 6.043857 2.199907 1.323091 12.288186 3.533513 22 C 2.313861 6.500649 7.980026 7.767282 4.790544 23 C 7.379796 5.254229 5.111408 14.446206 4.328699 24 C 2.457585 6.733432 8.662265 5.389545 5.512617 25 C 6.438302 1.321959 1.355227 11.791827 4.084919 26 C 3.735696 7.968320 9.812806 4.831762 6.815847 27 C 2.839499 6.454628 8.557812 4.833001 5.541318 28 C 4.873155 8.813160 10.737628 3.509159 7.908018 29 C 4.222189 7.466597 9.599688 3.510362 6.834910 30 C 5.068686 8.590543 10.641476 2.595248 7.917380 31 C 6.469993 9.720523 11.787131 1.159870 9.238571 32 H 3.327667 4.962016 5.977798 10.939023 2.141144 33 H 2.956131 2.719295 4.199480 9.354068 2.163952 34 H 3.981891 3.304716 3.917248 10.983736 2.197568 35 H 2.805753 5.332640 7.109196 9.341766 2.828503 36 H 4.067416 5.511457 6.830732 11.087165 2.770795 37 H 3.275193 6.411638 7.883460 10.193546 3.500324 38 H 3.766393 1.995260 4.085606 9.642676 1.934789 39 H 5.244088 3.549109 4.836464 11.459459 2.711752 40 H 7.577361 5.917057 5.377192 15.022870 4.726188 41 H 7.553300 5.225399 5.578989 13.927123 4.711021 42 H 6.368416 3.227688 2.152230 12.883741 3.923945 43 H 3.356289 7.348492 8.726858 7.732311 5.806787 44 H 7.160888 2.101082 2.149990 11.991502 4.924088 45 H 4.091014 8.426179 10.123692 5.633805 7.124226 46 H 2.469229 5.640063 7.810073 5.651285 4.737353 47 H 5.836282 9.794300 11.659121 3.490958 8.896541 48 H 4.854570 7.550496 9.738330 3.492778 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845165 4.491899 17 C 3.563911 3.640740 1.394828 3.624663 4.910497 18 C 3.672389 4.405042 5.888328 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831146 20 C 4.741691 4.800293 2.438388 4.687051 6.166246 21 C 4.828879 2.528658 3.455450 6.032662 5.411102 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074823 5.075012 2.792774 5.196204 6.528080 24 C 4.939854 5.514882 7.018397 5.351133 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159709 6.694662 8.324102 6.587921 4.722652 27 C 5.222593 5.699513 7.004520 5.437879 4.124355 28 C 7.352881 7.806945 9.420982 7.672600 5.972202 29 C 6.583862 6.969013 8.272490 6.705573 5.509122 30 C 7.536222 7.927383 9.399586 7.724844 6.301897 31 C 8.916898 9.250580 10.701077 9.038753 7.719117 32 H 1.093512 2.822676 2.633242 2.150217 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622862 34 H 2.745297 1.089040 2.864444 4.224427 3.066534 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245989 2.706850 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753983 39 H 3.749009 3.882314 2.129819 3.624631 4.935218 40 H 5.163145 5.067391 3.424257 5.650331 6.474470 41 H 5.621930 5.709009 3.422469 5.387535 7.021655 42 H 4.986074 2.864566 3.751026 6.271497 5.564691 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021472 45 H 6.339200 6.913910 8.605730 6.862314 4.846740 46 H 4.577652 5.051762 6.142392 4.721028 3.722653 47 H 8.289023 8.733342 10.412800 8.629361 6.866489 48 H 7.050419 7.368164 8.507809 7.059145 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505459 4.151525 6.832453 4.226506 4.784593 22 C 6.653274 7.278621 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251501 9.140422 25 C 4.677916 4.178463 7.308239 5.290158 4.840812 26 C 9.121714 9.132130 2.510230 10.487125 10.499422 27 C 8.069260 7.525562 2.483457 9.376079 8.903925 28 C 10.310132 10.120151 3.780601 11.668335 11.500413 29 C 9.387511 8.690667 3.763104 10.676174 10.057465 30 C 10.430793 9.924648 4.269821 11.755860 11.302145 31 C 11.778248 11.143849 5.705175 13.088335 12.510930 32 H 2.753043 3.846054 4.310333 3.981413 4.815999 33 H 4.137737 4.473027 3.612485 5.461308 5.725208 34 H 2.924300 4.162970 4.688567 4.204466 5.161128 35 H 4.570975 3.833110 4.107390 5.593196 4.990930 36 H 3.385750 3.000769 5.355824 4.171956 3.851601 37 H 4.564670 4.627195 4.322442 5.532257 5.581773 38 H 3.997834 2.877105 4.909809 5.046634 4.191064 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405901 4.636687 7.082455 4.054138 5.150405 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717726 8.035614 6.057855 5.271268 45 H 9.260543 9.533793 2.740515 10.626433 10.873824 46 H 7.291206 6.553963 2.671807 8.555934 7.924038 47 H 11.250136 11.155543 4.655327 12.615963 12.533511 48 H 9.712335 8.761009 4.630357 10.947206 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834510 2.538386 9.781427 0.000000 25 C 2.090525 7.713341 5.337666 8.010216 0.000000 26 C 8.959511 3.032859 11.088844 1.400356 9.212464 27 C 7.902163 3.763369 9.718283 1.400137 7.715921 28 C 9.988497 4.412961 12.186724 2.421563 10.029677 29 C 9.048578 4.946553 10.948251 2.421653 8.669370 30 C 10.029726 5.208998 12.124601 2.794299 9.784481 31 C 11.260949 6.620430 13.396125 4.229676 10.863981 32 H 4.832242 4.221900 4.843605 5.693701 5.970240 33 H 3.240223 3.838548 6.111539 4.607151 3.883933 34 H 2.645197 4.510094 5.149830 5.945723 4.135850 35 H 6.341663 4.878600 5.739969 4.914661 6.512262 36 H 6.020827 5.792182 4.341070 6.411270 6.495006 37 H 6.910526 4.658434 5.957324 5.393474 7.551777 38 H 3.706801 5.654392 5.090495 5.583094 3.187845 39 H 4.603482 7.258906 3.369686 7.386745 4.193916 40 H 4.714022 8.513584 2.161184 9.971234 6.017749 41 H 5.591621 9.418321 2.143918 9.810261 5.318375 42 H 1.080340 6.927811 4.875590 8.203945 3.149902 43 H 7.620463 1.079855 9.811902 2.943066 8.517492 44 H 3.134654 8.551721 5.900660 8.601803 1.080361 45 H 9.176156 2.746003 11.343091 2.161946 9.653889 46 H 7.212870 4.024199 8.803124 2.146125 6.907910 47 H 10.888774 5.076793 13.182737 3.404427 10.992111 48 H 9.315844 5.884825 11.089139 3.404744 8.698446 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748072 4.815030 6.820947 6.052663 6.952397 34 H 7.012013 6.349752 8.218300 7.659173 8.504242 35 H 6.209179 4.755842 7.159622 5.936219 7.043515 36 H 7.668922 6.417785 8.736826 7.656002 8.732627 37 H 6.493921 5.651915 7.607657 6.898557 7.785606 38 H 6.942342 5.169712 7.782321 6.244726 7.480563 39 H 8.779722 6.966944 9.660040 8.039437 9.332348 40 H 11.148913 10.203328 12.378838 11.530650 12.554985 41 H 11.191971 9.446558 12.120306 10.521563 11.816801 42 H 9.260699 8.437870 10.372113 9.642126 10.546226 43 H 2.930860 4.299476 4.259553 5.300441 5.284324 44 H 9.807604 8.157111 10.517446 8.991289 10.145412 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266296 3.314918 0.000000 34 H 9.868275 2.595271 1.778606 0.000000 35 H 8.292825 3.058508 4.276903 4.727828 0.000000 36 H 10.020031 2.493837 4.742108 4.532870 1.776047 37 H 9.104520 2.475472 4.896663 4.856703 1.774496 38 H 8.646912 4.034885 2.568279 3.478298 3.477093 39 H 10.482643 4.300057 4.508518 4.619375 3.513607 40 H 13.914140 4.513236 6.141341 4.679413 6.470439 41 H 12.962094 5.791040 6.572839 6.161503 5.545222 42 H 11.825834 4.755016 3.634099 2.541518 6.740116 43 H 6.624517 5.157611 4.669506 5.284463 5.936719 44 H 11.129568 6.907433 4.773921 5.187480 7.119734 45 H 4.583949 6.830185 6.005075 7.066073 6.642531 46 H 4.598456 5.585189 4.269253 5.814601 3.952168 47 H 2.675067 8.948876 7.736479 9.076932 8.160382 48 H 2.675714 8.056726 6.502821 8.162307 6.180764 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813245 0.000000 39 H 3.139683 4.681544 2.399557 0.000000 40 H 4.982735 6.188876 6.023459 4.948185 0.000000 41 H 4.513170 6.280415 4.739077 2.495003 4.297512 42 H 6.247155 7.042438 4.523535 5.259569 4.309745 43 H 6.831116 5.625388 6.642796 8.316918 9.352783 44 H 7.182427 8.308152 3.712038 4.569604 6.816145 45 H 7.950379 6.657799 7.495618 9.291909 11.200520 46 H 5.623805 5.094777 4.210692 5.939495 9.435432 47 H 9.705766 8.494678 8.828905 10.721141 13.289278 48 H 7.925045 7.345172 6.299336 8.004442 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461526 7.598386 0.000000 44 H 5.549827 4.165655 9.358831 0.000000 45 H 11.635810 9.355293 2.296796 10.330663 0.000000 46 H 8.422871 7.817716 4.765061 7.319319 4.294304 47 H 13.173602 11.225851 4.717126 11.489964 2.455646 48 H 10.456946 10.003124 6.316390 8.897112 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192689459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771359549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1626 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 2.14D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000482 -0.000003016 -0.000001949 2 9 0.000000308 -0.000002010 -0.000000369 3 9 -0.000000186 0.000001667 0.000000257 4 8 -0.000000149 0.000001441 0.000000629 5 7 0.000000338 -0.000000885 0.000002682 6 7 0.000000123 -0.000000317 -0.000001409 7 7 -0.000000084 0.000000420 0.000003660 8 7 0.000000157 -0.000000597 0.000004798 9 7 -0.000000255 0.000001752 -0.000000261 10 6 -0.000000070 0.000000149 0.000000038 11 6 -0.000000034 -0.000000315 -0.000001619 12 6 0.000000190 -0.000001101 0.000001342 13 6 -0.000000080 0.000000561 0.000000189 14 6 -0.000000177 0.000001025 -0.000002644 15 6 0.000000094 -0.000001103 -0.000001585 16 6 -0.000000019 -0.000000540 -0.000000230 17 6 -0.000000248 0.000002028 0.000000493 18 6 0.000000193 -0.000001339 -0.000001469 19 6 0.000000160 -0.000000193 -0.000000022 20 6 -0.000000404 0.000002448 0.000000468 21 6 0.000000261 -0.000001425 0.000003495 22 6 0.000000385 -0.000002760 -0.000001861 23 6 -0.000000303 0.000001312 0.000000172 24 6 0.000000054 -0.000000637 -0.000001268 25 6 -0.000000069 0.000000513 0.000004770 26 6 0.000000160 -0.000001504 -0.000001639 27 6 -0.000000126 0.000000794 -0.000000555 28 6 0.000000170 -0.000000881 -0.000001372 29 6 -0.000000308 0.000001456 -0.000000402 30 6 -0.000000136 0.000000558 -0.000000667 31 6 -0.000000141 0.000001253 -0.000000536 32 1 0.000000145 -0.000001193 -0.000001927 33 1 0.000000192 -0.000001288 0.000001386 34 1 0.000000374 -0.000002228 0.000000905 35 1 -0.000000306 0.000001894 -0.000002378 36 1 -0.000000254 0.000001502 -0.000002672 37 1 -0.000000132 0.000000612 -0.000003852 38 1 -0.000000245 0.000001516 0.000001611 39 1 -0.000000478 0.000002890 0.000000585 40 1 0.000000144 -0.000001063 -0.000000307 41 1 -0.000000541 0.000003603 0.000000675 42 1 0.000000433 -0.000002541 0.000003185 43 1 0.000000530 -0.000003740 -0.000001945 44 1 -0.000000140 0.000001377 0.000005631 45 1 0.000000382 -0.000002634 -0.000002153 46 1 -0.000000224 0.000001475 -0.000000313 47 1 0.000000217 -0.000001537 -0.000001700 48 1 -0.000000383 0.000002599 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000036 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= 7.28D-12 DEPred=-4.03D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00304 0.00341 0.00437 0.00598 Eigenvalues --- 0.00817 0.00981 0.01181 0.01495 0.01522 Eigenvalues --- 0.01718 0.01855 0.01945 0.02098 0.02103 Eigenvalues --- 0.02150 0.02165 0.02191 0.02199 0.02208 Eigenvalues --- 0.02212 0.02214 0.02220 0.02251 0.02259 Eigenvalues --- 0.02272 0.02279 0.02287 0.02321 0.02470 Eigenvalues --- 0.02515 0.02667 0.02793 0.03434 0.03900 Eigenvalues --- 0.04936 0.05090 0.05305 0.05583 0.05618 Eigenvalues --- 0.05691 0.05938 0.06453 0.06497 0.06802 Eigenvalues --- 0.07720 0.08230 0.08293 0.09320 0.12342 Eigenvalues --- 0.14511 0.14925 0.15466 0.15916 0.15968 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16022 0.16097 0.16151 0.16345 0.17047 Eigenvalues --- 0.17528 0.19305 0.20219 0.21954 0.22192 Eigenvalues --- 0.22759 0.23032 0.23337 0.23979 0.24052 Eigenvalues --- 0.24272 0.24809 0.24835 0.24989 0.25142 Eigenvalues --- 0.25260 0.25846 0.26067 0.26622 0.27411 Eigenvalues --- 0.28385 0.29140 0.29671 0.30519 0.31914 Eigenvalues --- 0.32444 0.32771 0.33592 0.34514 0.34550 Eigenvalues --- 0.34573 0.34680 0.34754 0.34882 0.35054 Eigenvalues --- 0.35477 0.35488 0.35531 0.35619 0.35649 Eigenvalues --- 0.35721 0.35737 0.36011 0.36053 0.36268 Eigenvalues --- 0.36396 0.40266 0.41612 0.42055 0.42636 Eigenvalues --- 0.42871 0.43469 0.44437 0.45814 0.46473 Eigenvalues --- 0.46807 0.46856 0.47417 0.47789 0.47822 Eigenvalues --- 0.48143 0.49273 0.49705 0.49942 0.51882 Eigenvalues --- 0.52414 0.53574 0.54972 0.56380 0.61053 Eigenvalues --- 0.64094 0.65497 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.83264070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71963 0.28037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 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1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18377 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 -0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 -0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 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0.00000 0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00001 -0.91639 D31 1.25402 -0.00000 0.00000 0.00000 0.00000 1.25403 D32 -2.98332 0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98703 D34 -0.81662 -0.00000 0.00000 0.00001 0.00001 -0.81661 D35 1.22922 0.00000 0.00000 0.00001 0.00001 1.22923 D36 1.17953 0.00000 0.00000 0.00000 0.00001 1.17953 D37 -2.93324 -0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 -0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 -0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 0.00000 0.00000 1.20275 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90422 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 -0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00001 0.00001 0.06873 D50 1.15333 0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 0.00000 0.00000 0.00001 0.00001 -1.99377 D52 -0.96530 -0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 -0.00000 0.00000 0.00001 0.00001 2.17079 D54 1.11844 0.00000 -0.00000 0.00000 -0.00000 1.11844 D55 -0.98364 0.00000 -0.00000 0.00000 -0.00000 -0.98365 D56 -3.07194 0.00000 -0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 -0.00000 0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93038 0.00000 0.00000 0.00000 0.00001 1.93039 D64 -1.22046 0.00000 0.00000 0.00000 0.00001 -1.22045 D65 -2.17189 0.00000 0.00000 0.00000 0.00001 -2.17189 D66 0.96045 0.00000 0.00000 0.00000 0.00001 0.96045 D67 -0.10448 0.00000 0.00000 0.00000 0.00001 -0.10448 D68 3.02786 0.00000 0.00000 0.00000 0.00001 3.02787 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 -0.00000 -0.00000 -0.00000 0.01548 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 0.00000 0.00000 3.13836 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92758 0.00000 0.00001 0.00000 0.00001 -2.92757 D90 0.21570 0.00000 0.00001 0.00000 0.00001 0.21571 D91 0.22894 0.00000 0.00001 0.00000 0.00002 0.22896 D92 -2.91097 0.00000 0.00001 0.00000 0.00002 -2.91095 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.095583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707140 2.595515 2 9 0 -3.549901 -0.986229 1.770207 3 9 0 -6.992737 -0.953903 -1.394668 4 8 0 -0.814903 0.232470 -1.269227 5 7 0 -2.113594 2.018082 0.699662 6 7 0 1.554229 -1.055087 0.250580 7 7 0 -1.845299 2.724880 -0.422814 8 7 0 -3.653233 3.571444 0.626068 9 7 0 8.627940 0.999041 -1.668071 10 6 0 -1.513029 -0.224063 -0.137173 11 6 0 -0.879505 -1.583712 0.285856 12 6 0 -1.361777 0.816088 1.000579 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817893 -2.562563 -0.891197 15 6 0 0.487905 -1.412404 0.896634 16 6 0 -3.943214 -0.798703 0.489570 17 6 0 -3.470738 -0.253394 -1.767726 18 6 0 2.656779 -0.986632 1.076198 19 6 0 -5.286718 -0.979854 0.211895 20 6 0 -4.810257 -0.424951 -2.099528 21 6 0 -3.197480 2.528932 1.301366 22 6 0 2.414569 -1.304210 2.384053 23 6 0 -5.696309 -0.785231 -1.097848 24 6 0 3.951395 -0.574439 0.500173 25 6 0 -2.795514 3.643936 -0.420691 26 6 0 5.149794 -0.724843 1.208845 27 6 0 3.986526 -0.017623 -0.784003 28 6 0 6.354427 -0.319848 0.656981 29 6 0 5.185952 0.388856 -1.347078 30 6 0 6.375605 0.240356 -0.625625 31 6 0 7.621248 0.659726 -1.202523 32 1 0 -1.532492 -2.000850 1.057460 33 1 0 -0.306849 1.078877 1.099825 34 1 0 -1.726883 0.428192 1.950443 35 1 0 -0.157119 -2.177669 -1.668628 36 1 0 -1.813190 -2.713653 -1.315796 37 1 0 -0.436485 -3.528715 -0.552622 38 1 0 -1.008382 1.180239 -1.368706 39 1 0 -2.756869 0.021732 -2.534264 40 1 0 -5.984099 -1.260565 0.990680 41 1 0 -5.164524 -0.283325 -3.113209 42 1 0 -3.605899 2.119135 2.213724 43 1 0 3.099175 -1.311070 3.219131 44 1 0 -2.864389 4.390463 -1.198595 45 1 0 5.151000 -1.172931 2.196276 46 1 0 3.059618 0.093975 -1.333897 47 1 0 7.278043 -0.440986 1.211317 48 1 0 5.205149 0.821720 -2.340799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602040 4.266568 6.291967 0.000000 5 N 5.072408 3.497847 6.084813 2.958298 0.000000 6 N 2.560201 5.325989 8.704465 3.095223 4.806138 7 N 5.961621 4.635445 6.401099 2.826701 1.353329 8 N 7.156757 4.700226 5.976155 4.774621 2.188342 9 N 9.349086 12.808703 15.744659 9.482299 11.046500 10 C 3.851487 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371219 2.391856 3.829769 12 C 3.662325 2.937442 6.370069 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921579 4.126956 6.400779 2.820484 5.019161 15 C 1.745602 4.153147 7.837109 3.015605 4.309852 16 C 5.232675 1.352736 3.588040 3.734034 3.365401 17 C 6.249060 3.613902 3.610313 2.745546 3.617934 18 C 2.534771 6.245360 9.960894 4.363463 5.650357 19 C 6.540176 2.333433 2.343548 4.864214 4.392522 20 C 7.397004 4.108330 2.353686 4.133334 4.590845 21 C 5.939790 3.563758 5.814010 4.190269 1.340830 22 C 1.715963 6.004400 10.143907 5.112468 5.863365 23 C 7.495019 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619187 11.113435 5.147764 6.598867 25 C 7.097429 5.177602 6.301225 4.034963 2.088925 26 C 4.707195 8.721706 12.420620 6.529541 7.780727 27 C 4.968482 8.016229 11.036021 4.832361 6.599759 28 C 6.081088 9.988946 13.518804 7.444100 8.784936 29 C 6.286964 9.376751 12.252580 6.003397 7.754152 30 C 6.760402 10.283978 13.443595 7.219259 8.774007 31 C 8.191660 11.676510 14.704056 8.447227 10.011523 32 H 2.776255 2.367996 6.076455 3.303956 4.076458 33 H 3.337250 3.902751 7.419959 2.566501 2.075226 34 H 3.340743 2.314404 6.389770 3.352057 2.059550 35 H 4.386969 4.975549 6.949700 2.530015 5.200088 36 H 4.788836 3.939997 5.470891 3.111011 5.151857 37 H 3.828913 4.642535 7.093880 3.847497 5.928563 38 H 5.213380 4.583196 6.353561 0.972417 2.490305 39 H 6.455409 4.491476 4.493675 2.327222 3.854542 40 H 6.946824 2.570650 2.607926 5.835831 5.080849 41 H 8.349686 5.191227 2.597194 4.752422 5.398391 42 H 5.817868 3.137377 5.825352 4.845627 2.128279 43 H 2.453021 6.812864 11.102315 6.152063 6.678618 44 H 8.044410 6.180010 6.756030 4.636193 3.129739 45 H 4.441315 8.713327 12.665433 7.041084 8.074450 46 H 4.896156 7.381602 10.107007 3.877536 5.882149 47 H 6.782587 10.856059 14.515832 8.491314 9.721710 48 H 7.107834 9.839714 12.362703 6.143005 8.014966 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975919 2.255094 0.000000 9 N 7.611705 10.687279 12.755687 0.000000 10 C 3.201410 2.981319 4.423673 10.328547 0.000000 11 C 2.490733 4.472017 5.863868 10.043901 1.558509 12 C 3.544981 2.429677 3.603195 10.341645 1.548958 13 C 4.650865 3.361910 4.202161 11.775636 1.536027 14 C 3.033661 5.406663 6.925842 10.124837 2.553497 15 C 1.296962 4.929696 6.485443 8.868650 2.546496 16 C 5.508605 4.201110 4.381883 12.881041 2.574649 17 C 5.474172 3.649789 4.515854 12.163738 2.547977 18 C 1.379111 6.024207 7.797110 6.865033 4.409204 19 C 6.841471 5.096203 4.853259 14.179846 3.864428 20 C 6.813718 4.639373 4.973806 13.520319 3.842252 21 C 6.043847 2.199906 1.323091 12.288153 3.533518 22 C 2.313861 6.500657 7.980021 7.767281 4.790545 23 C 7.379795 5.254220 5.111424 14.446207 4.328699 24 C 2.457585 6.733429 8.662249 5.389545 5.512613 25 C 6.438298 1.321959 1.355227 11.791808 4.084919 26 C 3.735695 7.968326 9.812798 4.831762 6.815846 27 C 2.839500 6.454608 8.557781 4.833002 5.541310 28 C 4.873154 8.813162 10.737614 3.509159 7.908016 29 C 4.222190 7.466576 9.599654 3.510363 6.834902 30 C 5.068685 8.590533 10.641451 2.595248 7.917374 31 C 6.469993 9.720510 11.787102 1.159870 9.238564 32 H 3.327667 4.962014 5.977801 10.939024 2.141144 33 H 2.956118 2.719298 4.199479 9.354041 2.163951 34 H 3.981878 3.304716 3.917247 10.983710 2.197569 35 H 2.805755 5.332635 7.109201 9.341775 2.828502 36 H 4.067418 5.511451 6.830742 11.087173 2.770796 37 H 3.275196 6.411634 7.883466 10.193557 3.500324 38 H 3.766397 1.995259 4.085612 9.642674 1.934789 39 H 5.244089 3.549112 4.836489 11.459464 2.711752 40 H 7.577359 5.917044 5.377192 15.022865 4.726189 41 H 7.553300 5.225397 5.579017 13.927130 4.711021 42 H 6.368402 3.227688 2.152230 12.883701 3.923952 43 H 3.356289 7.348502 8.726851 7.732309 5.806787 44 H 7.160887 2.101082 2.149990 11.991488 4.924088 45 H 4.091012 8.426195 10.123693 5.633805 7.124227 46 H 2.469232 5.640031 7.810034 5.651285 4.737341 47 H 5.836281 9.794307 11.659112 3.490957 8.896540 48 H 4.854572 7.550464 9.738286 3.492779 7.147276 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845173 4.491898 17 C 3.563907 3.640744 1.394828 3.624659 4.910495 18 C 3.672389 4.405032 5.888326 4.292732 2.217553 19 C 4.449005 4.387777 2.448857 4.867462 5.831144 20 C 4.741687 4.800297 2.438388 4.687048 6.166244 21 C 4.828883 2.528658 3.455461 6.032669 5.411099 22 C 3.915542 4.546477 6.180027 4.770694 2.436423 23 C 5.074821 5.075015 2.792775 5.196206 6.528077 24 C 4.939854 5.514868 7.018394 5.351136 3.585406 25 C 5.612362 3.474526 4.081991 6.530926 6.171123 26 C 6.159708 6.694655 8.324100 6.587919 4.722651 27 C 5.222594 5.699487 7.004515 5.437891 4.124355 28 C 7.352880 7.806934 9.420981 7.672600 5.972202 29 C 6.583863 6.968986 8.272485 6.705584 5.509122 30 C 7.536222 7.927363 9.399582 7.724849 6.301897 31 C 8.916899 9.250560 10.701073 9.038760 7.719117 32 H 1.093512 2.822679 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622861 34 H 2.745297 1.089039 2.864447 4.224428 3.066528 35 H 2.166711 4.187893 3.544129 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163873 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423016 2.715574 3.777945 3.753989 39 H 3.749004 3.882319 2.129819 3.624622 4.935217 40 H 5.163147 5.067390 3.424257 5.650341 6.474468 41 H 5.621925 5.709014 3.422469 5.387529 7.021653 42 H 4.986078 2.864565 3.751043 6.271508 5.564685 43 H 4.950588 5.417275 7.179492 5.814159 3.496140 44 H 6.467930 4.457618 4.880124 7.254461 7.021476 45 H 6.339197 6.913910 8.605729 6.862306 4.846738 46 H 4.577654 5.051729 6.142386 4.721045 3.722654 47 H 8.289021 8.733335 10.412799 8.629358 6.866488 48 H 7.050421 7.368132 8.507803 7.059161 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505465 4.151546 6.832440 4.226516 4.784616 22 C 6.653270 7.278620 1.367481 8.008327 8.548315 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767528 1.475717 9.251497 9.140423 25 C 4.677908 4.178470 7.308237 5.290151 4.840818 26 C 9.121711 9.132130 2.510230 10.487122 10.499422 27 C 8.069254 7.525562 2.483456 9.376074 8.903927 28 C 10.310128 10.120152 3.780601 11.668332 11.500415 29 C 9.387504 8.690667 3.763104 10.676169 10.057467 30 C 10.430788 9.924649 4.269821 11.755856 11.302147 31 C 11.778242 11.143850 5.705175 13.088331 12.510933 32 H 2.753042 3.846046 4.310334 3.981411 4.815991 33 H 4.137737 4.473028 3.612475 5.461308 5.725210 34 H 2.924302 4.162975 4.688552 4.204470 5.161134 35 H 4.570983 3.833109 4.107391 5.593203 4.990930 36 H 3.385762 3.000763 5.355825 4.171966 3.851597 37 H 4.564677 4.627190 4.322444 5.532264 5.581769 38 H 3.997829 2.877102 4.909816 5.046629 4.191060 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405916 4.636713 7.082435 4.054159 5.150436 43 H 7.570223 8.315718 2.212043 8.914952 9.572484 44 H 5.562481 4.717730 8.035616 6.057843 5.271270 45 H 9.260541 9.533793 2.740514 10.626429 10.873823 46 H 7.291198 6.553962 2.671806 8.555929 7.924040 47 H 11.250133 11.155544 4.655327 12.615960 12.533512 48 H 9.712328 8.761010 4.630356 10.947201 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794168 8.841906 0.000000 24 C 7.834490 2.538386 9.781426 0.000000 25 C 2.090525 7.713345 5.337665 8.010209 0.000000 26 C 8.959498 3.032859 11.088842 1.400356 9.212466 27 C 7.902130 3.763367 9.718282 1.400137 7.715898 28 C 9.988478 4.412961 12.186723 2.421563 10.029674 29 C 9.048542 4.946551 10.948250 2.421653 8.669344 30 C 10.029698 5.208997 12.124600 2.794299 9.784466 31 C 11.260918 6.620429 13.396126 4.229676 10.863964 32 H 4.832246 4.221900 4.843599 5.693701 5.970240 33 H 3.240220 3.838549 6.111541 4.607133 3.883935 34 H 2.645196 4.510084 5.149835 5.945704 4.135850 35 H 6.341668 4.878599 5.739974 4.914665 6.512262 36 H 6.020839 5.792181 4.341074 6.411273 6.495007 37 H 6.910532 4.658432 5.957325 5.393479 7.551777 38 H 3.706806 5.654404 5.090490 5.583099 3.187848 39 H 4.603504 7.258907 3.369686 7.386747 4.193930 40 H 4.714028 8.513578 2.161183 9.971229 6.017738 41 H 5.591648 9.418319 2.143918 9.810263 5.318387 42 H 1.080340 6.927794 4.875619 8.203919 3.149902 43 H 7.620453 1.079855 9.811898 2.943066 8.517496 44 H 3.134654 8.551728 5.900654 8.601801 1.080361 45 H 9.176152 2.746006 11.343089 2.161946 9.653901 46 H 7.212829 4.024196 8.803123 2.146125 6.907875 47 H 10.888760 5.076794 13.182736 3.404427 10.992114 48 H 9.315800 5.884823 11.089139 3.404744 8.698410 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390100 33 H 5.748065 4.814996 6.820934 6.052629 6.952373 34 H 7.012000 6.349724 8.218283 7.659143 8.504218 35 H 6.209177 4.755855 7.159622 5.936232 7.043521 36 H 7.668919 6.417795 8.736825 7.656013 8.732633 37 H 6.493918 5.651931 7.607657 6.898573 7.785614 38 H 6.942351 5.169706 7.782328 6.244720 7.480563 39 H 8.779724 6.966947 9.660043 8.039440 9.332352 40 H 11.148909 10.203322 12.378834 11.530644 12.554979 41 H 11.191972 9.446561 12.120309 10.521568 11.816806 42 H 9.260678 8.437832 10.372086 9.642085 10.546190 43 H 2.930861 4.299473 4.259554 5.300438 5.284322 44 H 9.807612 8.157092 10.517450 8.991267 10.145402 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266270 3.314923 0.000000 34 H 9.868250 2.595274 1.778606 0.000000 35 H 8.292832 3.058508 4.276897 4.727827 0.000000 36 H 10.020037 2.493837 4.742107 4.532875 1.776047 37 H 9.104530 2.475473 4.896661 4.856704 1.774496 38 H 8.646911 4.034885 2.568281 3.478300 3.477089 39 H 10.482647 4.300049 4.508521 4.619380 3.513601 40 H 13.914134 4.513235 6.141341 4.679416 6.470448 41 H 12.962100 5.791030 6.572842 6.161509 5.545220 42 H 11.825796 4.755022 3.634093 2.541516 6.740123 43 H 6.624515 5.157611 4.669508 5.284453 5.936719 44 H 11.129556 6.907431 4.773923 5.187480 7.119733 45 H 4.583949 6.830184 6.005078 7.066067 6.642522 46 H 4.598456 5.585190 4.269208 5.814566 3.952191 47 H 2.675067 8.948875 7.736472 9.076920 8.160379 48 H 2.675715 8.056728 6.502780 8.162273 6.180782 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813242 0.000000 39 H 3.139670 4.681534 2.399556 0.000000 40 H 4.982748 6.188886 6.023453 4.948185 0.000000 41 H 4.513162 6.280407 4.739074 2.495003 4.297511 42 H 6.247172 7.042447 4.523541 5.259595 4.309762 43 H 6.831115 5.625385 6.642808 8.316920 9.352776 44 H 7.182424 8.308151 3.712040 4.569615 6.816130 45 H 7.950372 6.657788 7.495632 9.291911 11.200516 46 H 5.623821 5.094802 4.210678 5.939497 9.435426 47 H 9.705763 8.494674 8.828915 10.721145 13.289274 48 H 7.925060 7.345195 6.299323 8.004445 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047920 0.000000 43 H 10.461525 7.598366 0.000000 44 H 5.549834 4.165655 9.358839 0.000000 45 H 11.635809 9.355281 2.296802 10.330681 0.000000 46 H 8.422875 7.817672 4.765057 7.319289 4.294303 47 H 13.173604 11.225828 4.717128 11.489974 2.455646 48 H 10.456953 10.003076 6.316386 8.897079 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195168718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773838916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2752 1646. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000407 -0.000002963 -0.000002011 2 9 0.000000283 -0.000002005 -0.000000458 3 9 -0.000000309 0.000001665 0.000000226 4 8 -0.000000265 0.000001420 0.000000450 5 7 0.000000019 -0.000000671 0.000002806 6 7 -0.000000106 -0.000000389 -0.000001381 7 7 0.000000066 0.000000545 0.000003786 8 7 -0.000000077 -0.000000715 0.000004842 9 7 -0.000000193 0.000001755 -0.000000330 10 6 -0.000000041 0.000000167 0.000000200 11 6 0.000000079 -0.000000376 -0.000001486 12 6 0.000000161 -0.000001064 0.000001258 13 6 -0.000000130 0.000000507 0.000000076 14 6 -0.000000194 0.000000984 -0.000002703 15 6 0.000000200 -0.000001010 -0.000001630 16 6 0.000000194 -0.000000518 -0.000000105 17 6 -0.000000292 0.000002071 0.000000485 18 6 0.000000127 -0.000001291 -0.000001526 19 6 0.000000013 -0.000000228 -0.000000079 20 6 -0.000000343 0.000002470 0.000000444 21 6 0.000000462 -0.000001748 0.000003516 22 6 0.000000404 -0.000002813 -0.000001694 23 6 -0.000000164 0.000001293 0.000000226 24 6 0.000000124 -0.000000650 -0.000001223 25 6 0.000000153 0.000000491 0.000004629 26 6 0.000000332 -0.000001457 -0.000001573 27 6 -0.000000115 0.000000847 -0.000000749 28 6 0.000000110 -0.000000780 -0.000001524 29 6 -0.000000009 0.000001383 -0.000000286 30 6 0.000000023 0.000000635 -0.000000835 31 6 -0.000000585 0.000001119 -0.000000282 32 1 0.000000187 -0.000001212 -0.000001929 33 1 0.000000191 -0.000001301 0.000001399 34 1 0.000000364 -0.000002229 0.000000860 35 1 -0.000000327 0.000001872 -0.000002352 36 1 -0.000000260 0.000001503 -0.000002677 37 1 -0.000000152 0.000000612 -0.000003856 38 1 -0.000000188 0.000001561 0.000001627 39 1 -0.000000428 0.000002953 0.000000638 40 1 0.000000163 -0.000001102 -0.000000276 41 1 -0.000000563 0.000003630 0.000000686 42 1 0.000000384 -0.000002488 0.000003103 43 1 0.000000580 -0.000003757 -0.000001928 44 1 -0.000000143 0.000001436 0.000005619 45 1 0.000000352 -0.000002579 -0.000002121 46 1 -0.000000246 0.000001414 -0.000000338 47 1 0.000000170 -0.000001496 -0.000001661 48 1 -0.000000418 0.000002507 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000095 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= -6.64D-11 DEPred=-7.10D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00279 0.00300 0.00557 0.00695 Eigenvalues --- 0.00864 0.00976 0.01237 0.01491 0.01533 Eigenvalues --- 0.01701 0.01840 0.01957 0.02093 0.02102 Eigenvalues --- 0.02152 0.02165 0.02186 0.02197 0.02203 Eigenvalues --- 0.02212 0.02213 0.02218 0.02250 0.02260 Eigenvalues --- 0.02273 0.02286 0.02291 0.02319 0.02472 Eigenvalues --- 0.02514 0.02645 0.02793 0.03326 0.03894 Eigenvalues --- 0.04929 0.05208 0.05270 0.05546 0.05618 Eigenvalues --- 0.05687 0.05867 0.06444 0.06487 0.06789 Eigenvalues --- 0.07740 0.08254 0.08392 0.09311 0.12429 Eigenvalues --- 0.14355 0.15172 0.15595 0.15923 0.15970 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16010 Eigenvalues --- 0.16022 0.16094 0.16153 0.16341 0.17006 Eigenvalues --- 0.17529 0.19437 0.19874 0.21935 0.22064 Eigenvalues --- 0.22780 0.22894 0.23321 0.23952 0.24004 Eigenvalues --- 0.24266 0.24783 0.24844 0.24991 0.25220 Eigenvalues --- 0.25419 0.25854 0.26061 0.26602 0.27278 Eigenvalues --- 0.28522 0.29001 0.29639 0.30680 0.31871 Eigenvalues --- 0.32459 0.32877 0.33221 0.34510 0.34549 Eigenvalues --- 0.34594 0.34686 0.34818 0.34885 0.35077 Eigenvalues --- 0.35473 0.35488 0.35531 0.35628 0.35643 Eigenvalues --- 0.35709 0.35742 0.36003 0.36060 0.36230 Eigenvalues --- 0.36362 0.40073 0.41556 0.42073 0.42639 Eigenvalues --- 0.42890 0.43481 0.44429 0.45813 0.46444 Eigenvalues --- 0.46771 0.47008 0.47368 0.47780 0.47851 Eigenvalues --- 0.48228 0.49115 0.49556 0.49889 0.51868 Eigenvalues --- 0.52403 0.53569 0.54929 0.56386 0.61114 Eigenvalues --- 0.64404 0.65207 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.44830906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24960 0.75040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 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0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 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 0.000019 0.000004 NO Predicted change in Energy=-3.748357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707118 2.595525 2 9 0 -3.549908 -0.986252 1.770200 3 9 0 -6.992727 -0.953914 -1.394693 4 8 0 -0.814900 0.232485 -1.269210 5 7 0 -2.113608 2.018084 0.699676 6 7 0 1.554232 -1.055080 0.250585 7 7 0 -1.845294 2.724895 -0.422788 8 7 0 -3.653264 3.571430 0.626057 9 7 0 8.627947 0.999004 -1.668097 10 6 0 -1.513030 -0.224056 -0.137161 11 6 0 -0.879502 -1.583703 0.285867 12 6 0 -1.361791 0.816092 1.000595 13 6 0 -2.998512 -0.432732 -0.467575 14 6 0 -0.817889 -2.562554 -0.891186 15 6 0 0.487908 -1.412391 0.896642 16 6 0 -3.943215 -0.798715 0.489562 17 6 0 -3.470730 -0.253381 -1.767725 18 6 0 2.656783 -0.986622 1.076201 19 6 0 -5.286717 -0.979872 0.211880 20 6 0 -4.810247 -0.424941 -2.099535 21 6 0 -3.197515 2.528917 1.301358 22 6 0 2.414574 -1.304191 2.384058 23 6 0 -5.696302 -0.785237 -1.097863 24 6 0 3.951400 -0.574437 0.500170 25 6 0 -2.795520 3.643940 -0.420681 26 6 0 5.149800 -0.724840 1.208841 27 6 0 3.986530 -0.017631 -0.784009 28 6 0 6.354433 -0.319855 0.656971 29 6 0 5.185956 0.388839 -1.347090 30 6 0 6.375611 0.240339 -0.625639 31 6 0 7.621254 0.659698 -1.202544 32 1 0 -1.532487 -2.000842 1.057471 33 1 0 -0.306865 1.078884 1.099852 34 1 0 -1.726904 0.428191 1.950454 35 1 0 -0.157117 -2.177658 -1.668619 36 1 0 -1.813186 -2.713648 -1.315784 37 1 0 -0.436477 -3.528704 -0.552613 38 1 0 -1.008375 1.180255 -1.368683 39 1 0 -2.756860 0.021758 -2.534257 40 1 0 -5.984100 -1.260595 0.990658 41 1 0 -5.164510 -0.283306 -3.113216 42 1 0 -3.605951 2.119108 2.213702 43 1 0 3.099182 -1.311048 3.219135 44 1 0 -2.864385 4.390472 -1.198580 45 1 0 5.151006 -1.172921 2.196275 46 1 0 3.059622 0.093966 -1.333902 47 1 0 7.278049 -0.440993 1.211306 48 1 0 5.205153 0.821694 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602031 4.266568 6.291967 0.000000 5 N 5.072403 3.497859 6.084814 2.958297 0.000000 6 N 2.560201 5.325994 8.704464 3.095219 4.806149 7 N 5.961607 4.635463 6.401117 2.826703 1.353329 8 N 7.156757 4.700235 5.976134 4.774610 2.188342 9 N 9.349086 12.808719 15.744653 9.482300 11.046532 10 C 3.851484 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113079 6.371220 2.391856 3.829769 12 C 3.662319 2.937446 6.370068 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855177 14 C 3.921582 4.126940 6.400772 2.820488 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232681 1.352736 3.588040 3.734034 3.365408 17 C 6.249062 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245370 9.960895 4.363456 5.650368 19 C 6.540184 2.333433 2.343548 4.864215 4.392529 20 C 7.397009 4.108330 2.353686 4.133334 4.590841 21 C 5.939794 3.563763 5.813986 4.190259 1.340830 22 C 1.715963 6.004411 10.143913 5.112459 5.863368 23 C 7.495026 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619198 11.113434 5.147760 6.598885 25 C 7.097420 5.177619 6.301231 4.034958 2.088925 26 C 4.707195 8.721718 12.420621 6.529536 7.780744 27 C 4.968482 8.016241 11.036017 4.832360 6.599784 28 C 6.081089 9.988960 13.518803 7.444097 8.784958 29 C 6.286964 9.376764 12.252575 6.003398 7.754181 30 C 6.760402 10.283992 13.443591 7.219258 8.774034 31 C 8.191661 11.676524 14.704051 8.447227 10.011553 32 H 2.776256 2.367987 6.076462 3.303956 4.076456 33 H 3.337236 3.902753 7.419958 2.566504 2.075225 34 H 3.340746 2.314408 6.389767 3.352057 2.059551 35 H 4.386972 4.975535 6.949687 2.530018 5.200089 36 H 4.788838 3.939974 5.470881 3.111019 5.151856 37 H 3.828918 4.642518 7.093875 3.847500 5.928563 38 H 5.213365 4.583201 6.353568 0.972417 2.490303 39 H 6.455409 4.491476 4.493675 2.327221 3.854531 40 H 6.946834 2.570650 2.607926 5.835831 5.080858 41 H 8.349691 5.191226 2.597194 4.752422 5.398384 42 H 5.817880 3.137371 5.825310 4.845615 2.128278 43 H 2.453021 6.812877 11.102323 6.152053 6.678620 44 H 8.044398 6.180030 6.756045 4.636188 3.129739 45 H 4.441315 8.713339 12.665436 7.041078 8.074462 46 H 4.896156 7.381613 10.107001 3.877536 5.882175 47 H 6.782587 10.856073 14.515832 8.491311 9.721731 48 H 7.107835 9.839726 12.362695 6.143008 8.014999 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687295 12.755730 0.000000 10 C 3.201413 2.981324 4.423665 10.328555 0.000000 11 C 2.490732 4.472020 5.863862 10.043900 1.558509 12 C 3.544995 2.429676 3.603195 10.341675 1.548958 13 C 4.650866 3.361923 4.202147 11.775639 1.536027 14 C 3.033657 5.406670 6.925831 10.124825 2.553497 15 C 1.296962 4.929692 6.485444 8.868650 2.546496 16 C 5.508608 4.201129 4.381880 12.881048 2.574649 17 C 5.474171 3.649798 4.515826 12.163732 2.547977 18 C 1.379111 6.024204 7.797125 6.865033 4.409206 19 C 6.841472 5.096223 4.853252 14.179849 3.864428 20 C 6.813716 4.639385 4.973775 13.520311 3.842253 21 C 6.043861 2.199906 1.323092 12.288199 3.533509 22 C 2.313861 6.500646 7.980031 7.767282 4.790544 23 C 7.379795 5.254237 5.111404 14.446203 4.328699 24 C 2.457585 6.733432 8.662272 5.389545 5.512617 25 C 6.438301 1.321959 1.355227 11.791833 4.084918 26 C 3.735695 7.968326 9.812823 4.831762 6.815849 27 C 2.839500 6.454619 8.557809 4.833001 5.541316 28 C 4.873154 8.813167 10.737646 3.509159 7.908021 29 C 4.222190 7.466591 9.599688 3.510363 6.834909 30 C 5.068685 8.590544 10.641486 2.595248 7.917381 31 C 6.469992 9.720525 11.787142 1.159870 9.238572 32 H 3.327667 4.962017 5.977795 10.939023 2.141144 33 H 2.956136 2.719292 4.199482 9.354078 2.163952 34 H 3.981897 3.304716 3.917249 10.983746 2.197569 35 H 2.805751 5.332641 7.109190 9.341763 2.828502 36 H 4.067415 5.511463 6.830727 11.087162 2.770796 37 H 3.275189 6.411640 7.883456 10.193538 3.500324 38 H 3.766391 1.995261 4.085602 9.642675 1.934789 39 H 5.244086 3.549113 4.836454 11.459453 2.711753 40 H 7.577361 5.917066 5.377192 15.022872 4.726189 41 H 7.553297 5.225406 5.578980 13.927116 4.711021 42 H 6.368421 3.227688 2.152230 12.883759 3.923939 43 H 3.356289 7.348488 8.726864 7.732310 5.806787 44 H 7.160886 2.101082 2.149991 11.991505 4.924088 45 H 4.091012 8.426190 10.123715 5.633804 7.124229 46 H 2.469231 5.640046 7.810059 5.651285 4.737348 47 H 5.836281 9.794310 11.659145 3.490957 8.896545 48 H 4.854571 7.550484 9.738323 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869877 2.494856 0.000000 16 C 3.169233 3.087476 1.393743 3.845161 4.491900 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672389 4.405046 5.888328 4.292728 2.217553 19 C 4.449004 4.387779 2.448857 4.867450 5.831146 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828877 2.528658 3.455444 6.032657 5.411104 22 C 3.915542 4.546482 6.180029 4.770694 2.436423 23 C 5.074822 5.075014 2.792775 5.196199 6.528079 24 C 4.939853 5.514888 7.018396 5.351130 3.585406 25 C 5.612360 3.474526 4.081992 6.530924 6.171120 26 C 6.159708 6.694673 8.324103 6.587914 4.722651 27 C 5.222594 5.699513 7.004517 5.437882 4.124355 28 C 7.352880 7.806956 9.420983 7.672593 5.972202 29 C 6.583863 6.969015 8.272488 6.705574 5.509122 30 C 7.536221 7.927390 9.399585 7.724840 6.301897 31 C 8.916898 9.250588 10.701076 9.038749 7.719117 32 H 1.093512 2.822675 2.633242 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224427 3.066538 35 H 2.166711 4.187897 3.544121 1.090489 2.753589 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223911 2.423014 2.715579 3.777950 3.753981 39 H 3.749010 3.882314 2.129819 3.624632 4.935217 40 H 5.163144 5.067393 3.424257 5.650325 6.474470 41 H 5.621930 5.709010 3.422469 5.387533 7.021654 42 H 4.986069 2.864565 3.751016 6.271490 5.564693 43 H 4.950588 5.417279 7.179495 5.814159 3.496140 44 H 6.467930 4.457618 4.880129 7.254462 7.021470 45 H 6.339197 6.913924 8.605732 6.862302 4.846738 46 H 4.577654 5.051756 6.142388 4.721036 3.722654 47 H 8.289021 8.733356 10.412802 8.629352 6.866488 48 H 7.050420 7.368162 8.507805 7.059150 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151517 6.832460 4.226503 4.784585 22 C 6.653278 7.278620 1.367481 8.008335 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767525 1.475717 9.251502 9.140419 25 C 4.677920 4.178462 7.308239 5.290163 4.840813 26 C 9.121718 9.132128 2.510230 10.487128 10.499420 27 C 8.069259 7.525557 2.483456 9.376077 8.903920 28 C 10.310135 10.120148 3.780601 11.668337 11.500410 29 C 9.387510 8.690662 3.763104 10.676172 10.057459 30 C 10.430794 9.924644 4.269821 11.755860 11.302140 31 C 11.778249 11.143844 5.705175 13.088334 12.510925 32 H 2.753042 3.846055 4.310334 3.981413 4.816001 33 H 4.137738 4.473027 3.612490 5.461309 5.725209 34 H 2.924302 4.162971 4.688574 4.204468 5.161129 35 H 4.570970 3.833105 4.107388 5.593188 4.990923 36 H 3.385744 3.000770 5.355822 4.171948 3.851599 37 H 4.564667 4.627195 4.322438 5.532253 5.581772 38 H 3.997835 2.877106 4.909806 5.046636 4.191065 39 H 3.350238 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405892 4.636674 7.082464 4.054127 5.150392 43 H 7.570231 8.315718 2.212043 8.914963 9.572486 44 H 5.562497 4.717727 8.035612 6.057861 5.271272 45 H 9.260548 9.533792 2.740515 10.626436 10.873822 46 H 7.291202 6.553957 2.671806 8.555930 7.924032 47 H 11.250140 11.155541 4.655327 12.615966 12.533508 48 H 9.712333 8.761003 4.630356 10.947202 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 4.794143 8.841911 0.000000 24 C 7.834519 2.538386 9.781426 0.000000 25 C 2.090525 7.713341 5.337670 8.010218 0.000000 26 C 8.959529 3.032860 11.088843 1.400356 9.212474 27 C 7.902163 3.763367 9.718280 1.400137 7.715913 28 C 9.988516 4.412962 12.186723 2.421563 10.029688 29 C 9.048580 4.946552 10.948247 2.421653 8.669364 30 C 10.029738 5.208997 12.124598 2.794299 9.784485 31 C 11.260962 6.620429 13.396122 4.229676 10.863986 32 H 4.832237 4.221901 4.843606 5.693701 5.970239 33 H 3.240225 3.838549 6.111541 4.607158 3.883933 34 H 2.645198 4.510100 5.149832 5.945731 4.135851 35 H 6.341658 4.878599 5.739962 4.914659 6.512259 36 H 6.020821 5.792181 4.341065 6.411268 6.495006 37 H 6.910522 4.658432 5.957321 5.393469 7.551775 38 H 3.706797 5.654389 5.090497 5.583092 3.187843 39 H 4.603473 7.258904 3.369686 7.386741 4.193912 40 H 4.714020 8.513589 2.161183 9.971236 6.017755 41 H 5.591612 9.418320 2.143918 9.810256 5.318376 42 H 1.080340 6.927822 4.875578 8.203957 3.149902 43 H 7.620472 1.079855 9.811905 2.943066 8.517492 44 H 3.134654 8.551718 5.900666 8.601802 1.080361 45 H 9.176180 2.746006 11.343092 2.161946 9.653905 46 H 7.212860 4.024196 8.803119 2.146125 6.907892 47 H 10.888798 5.076795 13.182737 3.404427 10.992127 48 H 9.315840 5.884823 11.089134 3.404744 8.698434 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748085 4.815031 6.820960 6.052666 6.952406 34 H 7.012027 6.349755 8.218313 7.659177 8.504251 35 H 6.209172 4.755845 7.159615 5.936221 7.043511 36 H 7.668915 6.417788 8.736819 7.656004 8.732624 37 H 6.493909 5.651917 7.607645 6.898557 7.785599 38 H 6.942343 5.169705 7.782322 6.244721 7.480561 39 H 8.779718 6.966938 9.660035 8.039430 9.332342 40 H 11.148917 10.203327 12.378842 11.530649 12.554986 41 H 11.191967 9.446551 12.120301 10.521556 11.816794 42 H 9.260721 8.437873 10.372135 9.642132 10.546241 43 H 2.930862 4.299474 4.259555 5.300439 5.284323 44 H 9.807612 8.157100 10.517454 8.991280 10.145412 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266306 3.314915 0.000000 34 H 9.868285 2.595269 1.778606 0.000000 35 H 8.292821 3.058508 4.276905 4.727829 0.000000 36 H 10.020027 2.493837 4.742109 4.532870 1.776047 37 H 9.104512 2.475473 4.896662 4.856703 1.774496 38 H 8.646911 4.034885 2.568279 3.478298 3.477093 39 H 10.482637 4.300059 4.508518 4.619376 3.513605 40 H 13.914141 4.513235 6.141342 4.679415 6.470432 41 H 12.962087 5.791041 6.572840 6.161503 5.545215 42 H 11.825850 4.755010 3.634102 2.541519 6.740109 43 H 6.624516 5.157612 4.669506 5.284468 5.936719 44 H 11.129569 6.907432 4.773920 5.187481 7.119731 45 H 4.583949 6.830183 6.005091 7.066090 6.642520 46 H 4.598456 5.585191 4.269245 5.814597 3.952179 47 H 2.675067 8.948874 7.736496 9.076949 8.160373 48 H 2.675714 8.056728 6.502821 8.162307 6.180769 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813245 0.000000 39 H 3.139688 4.681546 2.399558 0.000000 40 H 4.982726 6.188871 6.023461 4.948185 0.000000 41 H 4.513169 6.280414 4.739079 2.495003 4.297512 42 H 6.247144 7.042432 4.523531 5.259558 4.309736 43 H 6.831115 5.625385 6.642791 8.316917 9.352789 44 H 7.182428 8.308150 3.712035 4.569602 6.816153 45 H 7.950369 6.657781 7.495621 9.291906 11.200526 46 H 5.623814 5.094787 4.210680 5.939488 9.435429 47 H 9.705757 8.494662 8.828908 10.721137 13.289283 48 H 7.925050 7.345177 6.299328 8.004434 11.858922 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461526 7.598399 0.000000 44 H 5.549830 4.165655 9.358828 0.000000 45 H 11.635806 9.355322 2.296802 10.330676 0.000000 46 H 8.422864 7.817708 4.765057 7.319299 4.294303 47 H 13.173597 11.225880 4.717129 11.489977 2.455646 48 H 10.456938 10.003123 6.316387 8.897097 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192543176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771213141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.00D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1626 979. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000389 -0.000002986 -0.000002035 2 9 0.000000293 -0.000001991 -0.000000368 3 9 -0.000000267 0.000001674 0.000000246 4 8 -0.000000217 0.000001440 0.000000538 5 7 0.000000012 -0.000000744 0.000002684 6 7 0.000000088 -0.000000360 -0.000001311 7 7 0.000000008 0.000000419 0.000003362 8 7 0.000000301 -0.000000770 0.000004863 9 7 -0.000000342 0.000001745 -0.000000240 10 6 0.000000002 0.000000084 0.000000117 11 6 0.000000024 -0.000000288 -0.000001604 12 6 0.000000242 -0.000001170 0.000001230 13 6 -0.000000086 0.000000600 0.000000049 14 6 -0.000000195 0.000000977 -0.000002732 15 6 0.000000141 -0.000001079 -0.000001513 16 6 0.000000108 -0.000000537 -0.000000021 17 6 -0.000000287 0.000002070 0.000000455 18 6 0.000000166 -0.000001256 -0.000001487 19 6 -0.000000023 -0.000000176 -0.000000125 20 6 -0.000000408 0.000002416 0.000000480 21 6 0.000000248 -0.000001365 0.000003613 22 6 0.000000456 -0.000002815 -0.000001833 23 6 -0.000000144 0.000001324 0.000000168 24 6 0.000000111 -0.000000695 -0.000001244 25 6 -0.000000048 0.000000446 0.000004917 26 6 0.000000189 -0.000001482 -0.000001695 27 6 -0.000000147 0.000000840 -0.000000611 28 6 0.000000026 -0.000000901 -0.000001365 29 6 -0.000000212 0.000001408 -0.000000297 30 6 -0.000000084 0.000000630 -0.000000786 31 6 -0.000000103 0.000001242 -0.000000517 32 1 0.000000179 -0.000001253 -0.000001889 33 1 0.000000240 -0.000001268 0.000001408 34 1 0.000000314 -0.000002240 0.000000912 35 1 -0.000000324 0.000001885 -0.000002334 36 1 -0.000000275 0.000001497 -0.000002681 37 1 -0.000000137 0.000000611 -0.000003862 38 1 -0.000000227 0.000001586 0.000001628 39 1 -0.000000437 0.000002894 0.000000605 40 1 0.000000171 -0.000001070 -0.000000279 41 1 -0.000000539 0.000003605 0.000000703 42 1 0.000000395 -0.000002473 0.000003167 43 1 0.000000558 -0.000003742 -0.000001950 44 1 -0.000000141 0.000001369 0.000005625 45 1 0.000000369 -0.000002623 -0.000002115 46 1 -0.000000229 0.000001447 -0.000000328 47 1 0.000000231 -0.000001515 -0.000001671 48 1 -0.000000391 0.000002586 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001546 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 0.000000035 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= 3.37D-11 DEPred=-3.75D-11 R=-8.98D-01 Trust test=-8.98D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00302 0.00357 0.00433 0.00609 Eigenvalues --- 0.00821 0.00991 0.01177 0.01495 0.01519 Eigenvalues --- 0.01734 0.01866 0.01956 0.02097 0.02102 Eigenvalues --- 0.02150 0.02165 0.02186 0.02198 0.02208 Eigenvalues --- 0.02212 0.02213 0.02223 0.02250 0.02259 Eigenvalues --- 0.02272 0.02281 0.02287 0.02323 0.02463 Eigenvalues --- 0.02513 0.02684 0.02795 0.03400 0.03905 Eigenvalues --- 0.04938 0.05126 0.05285 0.05542 0.05618 Eigenvalues --- 0.05689 0.05937 0.06453 0.06488 0.06852 Eigenvalues --- 0.07728 0.08233 0.08330 0.09310 0.12349 Eigenvalues --- 0.14635 0.14984 0.15464 0.15913 0.15970 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16025 0.16080 0.16156 0.16339 0.17054 Eigenvalues --- 0.17541 0.19414 0.20068 0.21984 0.22167 Eigenvalues --- 0.22748 0.23083 0.23364 0.23993 0.24086 Eigenvalues --- 0.24250 0.24804 0.24857 0.24981 0.25170 Eigenvalues --- 0.25340 0.25856 0.25995 0.26608 0.27314 Eigenvalues --- 0.28485 0.28991 0.29714 0.30505 0.31901 Eigenvalues --- 0.32430 0.32664 0.33235 0.34514 0.34551 Eigenvalues --- 0.34605 0.34677 0.34774 0.34878 0.35082 Eigenvalues --- 0.35470 0.35488 0.35531 0.35612 0.35648 Eigenvalues --- 0.35701 0.35739 0.36009 0.36052 0.36212 Eigenvalues --- 0.36323 0.40283 0.41582 0.42083 0.42642 Eigenvalues --- 0.42908 0.43460 0.44611 0.45871 0.46414 Eigenvalues --- 0.46804 0.46875 0.47362 0.47774 0.47812 Eigenvalues --- 0.48144 0.49270 0.49727 0.49902 0.51859 Eigenvalues --- 0.52384 0.53582 0.54912 0.56441 0.60974 Eigenvalues --- 0.64084 0.65044 1.28177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.32906246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84292 0.15708 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 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.013337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707125 2.595520 2 9 0 -3.549905 -0.986248 1.770202 3 9 0 -6.992732 -0.953908 -1.394682 4 8 0 -0.814902 0.232480 -1.269217 5 7 0 -2.113604 2.018082 0.699671 6 7 0 1.554232 -1.055083 0.250581 7 7 0 -1.845300 2.724888 -0.422798 8 7 0 -3.653249 3.571438 0.626068 9 7 0 8.627946 0.999015 -1.668087 10 6 0 -1.513030 -0.224059 -0.137167 11 6 0 -0.879502 -1.583707 0.285860 12 6 0 -1.361787 0.816089 1.000588 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817889 -2.562557 -0.891194 15 6 0 0.487907 -1.412396 0.896637 16 6 0 -3.943215 -0.798713 0.489565 17 6 0 -3.470735 -0.253384 -1.767725 18 6 0 2.656781 -0.986625 1.076200 19 6 0 -5.286718 -0.979867 0.211885 20 6 0 -4.810252 -0.424942 -2.099532 21 6 0 -3.197500 2.528924 1.301366 22 6 0 2.414571 -1.304196 2.384055 23 6 0 -5.696305 -0.785234 -1.097857 24 6 0 3.951398 -0.574437 0.500171 25 6 0 -2.795518 3.643939 -0.420680 26 6 0 5.149796 -0.724832 1.208847 27 6 0 3.986531 -0.017639 -0.784012 28 6 0 6.354429 -0.319843 0.656980 29 6 0 5.185958 0.388834 -1.347090 30 6 0 6.375610 0.240344 -0.625633 31 6 0 7.621254 0.659706 -1.202535 32 1 0 -1.532488 -2.000848 1.057463 33 1 0 -0.306860 1.078880 1.099842 34 1 0 -1.726898 0.428189 1.950449 35 1 0 -0.157116 -2.177660 -1.668626 36 1 0 -1.813186 -2.713649 -1.315793 37 1 0 -0.436478 -3.528707 -0.552622 38 1 0 -1.008380 1.180250 -1.368692 39 1 0 -2.756865 0.021751 -2.534260 40 1 0 -5.984099 -1.260587 0.990666 41 1 0 -5.164518 -0.283308 -3.113212 42 1 0 -3.605927 2.119121 2.213717 43 1 0 3.099177 -1.311054 3.219133 44 1 0 -2.864388 4.390470 -1.198581 45 1 0 5.151000 -1.172906 2.196284 46 1 0 3.059625 0.093951 -1.333909 47 1 0 7.278045 -0.440973 1.211320 48 1 0 5.205157 0.821684 -2.340817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072402 3.497856 6.084811 2.958297 0.000000 6 N 2.560201 5.325992 8.704466 3.095223 4.806147 7 N 5.961610 4.635457 6.401106 2.826701 1.353329 8 N 7.156753 4.700237 5.976147 4.774616 2.188342 9 N 9.349086 12.808713 15.744658 9.482302 11.046523 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662319 2.937445 6.370067 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126947 6.400777 2.820486 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245365 9.960895 4.363460 5.650364 19 C 6.540179 2.333433 2.343548 4.864215 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590840 21 C 5.939789 3.563767 5.813999 4.190265 1.340830 22 C 1.715963 6.004405 10.143910 5.112463 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619193 11.113436 5.147764 6.598880 25 C 7.097420 5.177615 6.301229 4.034961 2.088925 26 C 4.707195 8.721711 12.420621 6.529539 7.780734 27 C 4.968482 8.016238 11.036021 4.832365 6.599782 28 C 6.081088 9.988953 13.518805 7.444099 8.784948 29 C 6.286965 9.376761 12.252580 6.003402 7.754178 30 C 6.760402 10.283987 13.443595 7.219261 8.774027 31 C 8.191661 11.676519 14.704056 8.447230 10.011545 32 H 2.776255 2.367990 6.076460 3.303956 4.076458 33 H 3.337238 3.902752 7.419957 2.566504 2.075226 34 H 3.340742 2.314406 6.389765 3.352057 2.059550 35 H 4.386972 4.975541 6.949695 2.530017 5.200089 36 H 4.788838 3.939983 5.470888 3.111015 5.151856 37 H 3.828919 4.642524 7.093879 3.847499 5.928563 38 H 5.213370 4.583199 6.353564 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854533 40 H 6.946828 2.570650 2.607926 5.835831 5.080854 41 H 8.349689 5.191227 2.597194 4.752422 5.398384 42 H 5.817871 3.137382 5.825333 4.845623 2.128279 43 H 2.453021 6.812870 11.102319 6.152057 6.678617 44 H 8.044400 6.180025 6.756039 4.636191 3.129738 45 H 4.441315 8.713331 12.665435 7.041080 8.074450 46 H 4.896157 7.381613 10.107007 3.877542 5.882178 47 H 6.782587 10.856065 14.515833 8.491313 9.721718 48 H 7.107835 9.839725 12.362702 6.143012 8.014998 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687294 12.755715 0.000000 10 C 3.201413 2.981321 4.423671 10.328554 0.000000 11 C 2.490732 4.472018 5.863867 10.043900 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650867 3.361916 4.202158 11.775640 1.536027 14 C 3.033658 5.406666 6.925839 10.124828 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508607 4.201121 4.381887 12.881047 2.574649 17 C 5.474173 3.649790 4.515841 12.163737 2.547977 18 C 1.379111 6.024206 7.797118 6.865033 4.409205 19 C 6.841472 5.096213 4.853261 14.179850 3.864428 20 C 6.813719 4.639376 4.973792 13.520317 3.842252 21 C 6.043857 2.199907 1.323091 12.288183 3.533515 22 C 2.313861 6.500649 7.980023 7.767282 4.790544 23 C 7.379796 5.254227 5.111417 14.446207 4.328699 24 C 2.457585 6.733433 8.662263 5.389545 5.512617 25 C 6.438302 1.321959 1.355227 11.791827 4.084920 26 C 3.735696 7.968324 9.812806 4.831762 6.815848 27 C 2.839499 6.454625 8.557806 4.833001 5.541317 28 C 4.873155 8.813164 10.737628 3.509159 7.908019 29 C 4.222190 7.466595 9.599682 3.510362 6.834909 30 C 5.068685 8.590544 10.641474 2.595248 7.917380 31 C 6.469993 9.720524 11.787128 1.159870 9.238571 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956130 2.719296 4.199479 9.354067 2.163952 34 H 3.981891 3.304716 3.917248 10.983735 2.197568 35 H 2.805752 5.332638 7.109198 9.341765 2.828502 36 H 4.067416 5.511456 6.830737 11.087165 2.770796 37 H 3.275191 6.411637 7.883463 10.193543 3.500324 38 H 3.766396 1.995259 4.085607 9.642679 1.934789 39 H 5.244089 3.549108 4.836471 11.459460 2.711752 40 H 7.577360 5.917056 5.377198 15.022870 4.726188 41 H 7.553300 5.225398 5.578998 13.927125 4.711021 42 H 6.368415 3.227688 2.152230 12.883737 3.923948 43 H 3.356289 7.348492 8.726854 7.732310 5.806786 44 H 7.160889 2.101082 2.149990 11.991503 4.924089 45 H 4.091013 8.426186 10.123695 5.633805 7.124227 46 H 2.469230 5.640056 7.810064 5.651285 4.737351 47 H 5.836282 9.794306 11.659123 3.490957 8.896542 48 H 4.854570 7.550491 9.738322 3.492778 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405041 5.888328 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831145 20 C 4.741690 4.800293 2.438388 4.687051 6.166245 21 C 4.828882 2.528658 3.455455 6.032665 5.411102 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074823 5.075013 2.792774 5.196204 6.528079 24 C 4.939854 5.514882 7.018397 5.351132 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171121 26 C 6.159709 6.694664 8.324102 6.587918 4.722651 27 C 5.222593 5.699510 7.004519 5.437881 4.124355 28 C 7.352880 7.806946 9.420983 7.672598 5.972202 29 C 6.583863 6.969010 8.272490 6.705574 5.509122 30 C 7.536221 7.927382 9.399586 7.724843 6.301897 31 C 8.916898 9.250580 10.701077 9.038752 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181559 2.622862 34 H 2.745298 1.089040 2.864444 4.224428 3.066534 35 H 2.166711 4.187895 3.544126 1.090488 2.753589 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753985 39 H 3.749008 3.882314 2.129819 3.624630 4.935218 40 H 5.163145 5.067391 3.424257 5.650333 6.474469 41 H 5.621929 5.709010 3.422469 5.387534 7.021655 42 H 4.986076 2.864566 3.751033 6.271502 5.564691 43 H 4.950588 5.417276 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254463 7.021473 45 H 6.339199 6.913913 8.605730 6.862309 4.846739 46 H 4.577653 5.051756 6.142391 4.721031 3.722653 47 H 8.289022 8.733344 10.412800 8.629358 6.866488 48 H 7.050419 7.368159 8.507808 7.059148 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505464 4.151532 6.832451 4.226513 4.784601 22 C 6.653274 7.278620 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767528 1.475717 9.251501 9.140422 25 C 4.677917 4.178466 7.308239 5.290160 4.840815 26 C 9.121714 9.132130 2.510230 10.487125 10.499422 27 C 8.069259 7.525562 2.483456 9.376078 8.903926 28 C 10.310132 10.120151 3.780601 11.668335 11.500414 29 C 9.387511 8.690667 3.763104 10.676173 10.057465 30 C 10.430793 9.924648 4.269821 11.755860 11.302146 31 C 11.778247 11.143849 5.705175 13.088335 12.510931 32 H 2.753042 3.846053 4.310333 3.981412 4.815998 33 H 4.137737 4.473027 3.612484 5.461308 5.725209 34 H 2.924300 4.162971 4.688566 4.204466 5.161129 35 H 4.570976 3.833109 4.107389 5.593196 4.990929 36 H 3.385752 3.000769 5.355824 4.171957 3.851601 37 H 4.564671 4.627195 4.322441 5.532258 5.581773 38 H 3.997833 2.877103 4.909811 5.046633 4.191062 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405909 4.636695 7.082451 4.054147 5.150415 43 H 7.570226 8.315718 2.212043 8.914957 9.572485 44 H 5.562493 4.717728 8.035614 6.057855 5.271271 45 H 9.260543 9.533793 2.740515 10.626432 10.873824 46 H 7.291204 6.553963 2.671806 8.555933 7.924039 47 H 11.250136 11.155544 4.655327 12.615963 12.533512 48 H 9.712335 8.761010 4.630357 10.947205 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794157 8.841909 0.000000 24 C 7.834507 2.538386 9.781427 0.000000 25 C 2.090524 7.713340 5.337669 8.010216 0.000000 26 C 8.959511 3.032859 11.088844 1.400356 9.212467 27 C 7.902157 3.763368 9.718283 1.400137 7.715916 28 C 9.988496 4.412961 12.186724 2.421563 10.029679 29 C 9.048572 4.946552 10.948251 2.421653 8.669366 30 C 10.029723 5.208998 12.124601 2.794299 9.784481 31 C 11.260946 6.620429 13.396126 4.229676 10.863981 32 H 4.832244 4.221901 4.843604 5.693701 5.970241 33 H 3.240221 3.838547 6.111540 4.607150 3.883933 34 H 2.645197 4.510093 5.149831 5.945722 4.135850 35 H 6.341665 4.878600 5.739969 4.914661 6.512262 36 H 6.020832 5.792182 4.341071 6.411270 6.495008 37 H 6.910529 4.658434 5.957324 5.393472 7.551777 38 H 3.706802 5.654394 5.090494 5.583097 3.187846 39 H 4.603488 7.258906 3.369686 7.386746 4.193919 40 H 4.714028 8.513583 2.161183 9.971233 6.017751 41 H 5.591629 9.418320 2.143918 9.810261 5.318380 42 H 1.080340 6.927807 4.875600 8.203941 3.149902 43 H 7.620459 1.079855 9.811901 2.943066 8.517490 44 H 3.134654 8.551720 5.900662 8.601803 1.080361 45 H 9.176158 2.746005 11.343090 2.161946 9.653894 46 H 7.212861 4.024198 8.803124 2.146125 6.907902 47 H 10.888775 5.076794 13.182738 3.404427 10.992116 48 H 9.315836 5.884824 11.089139 3.404744 8.698440 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525288 8.390099 33 H 5.748074 4.815025 6.820948 6.052660 6.952396 34 H 7.012015 6.349749 8.218301 7.659170 8.504241 35 H 6.209177 4.755844 7.159619 5.936220 7.043514 36 H 7.668919 6.417786 8.736823 7.656003 8.732627 37 H 6.493917 5.651916 7.607652 6.898558 7.785604 38 H 6.942346 5.169712 7.782325 6.244727 7.480566 39 H 8.779723 6.966945 9.660041 8.039438 9.332349 40 H 11.148913 10.203327 12.378838 11.530649 12.554984 41 H 11.191971 9.446558 12.120307 10.521564 11.816802 42 H 9.260697 8.437863 10.372110 9.642120 10.546221 43 H 2.930861 4.299475 4.259553 5.300440 5.284323 44 H 9.807608 8.157107 10.517450 8.991286 10.145412 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266295 3.314918 0.000000 34 H 9.868275 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276902 4.727828 0.000000 36 H 10.020030 2.493837 4.742108 4.532872 1.776047 37 H 9.104518 2.475473 4.896662 4.856704 1.774496 38 H 8.646915 4.034885 2.568281 3.478298 3.477092 39 H 10.482644 4.300056 4.508519 4.619376 3.513606 40 H 13.914140 4.513235 6.141341 4.679413 6.470440 41 H 12.962096 5.791038 6.572840 6.161503 5.545221 42 H 11.825830 4.755020 3.634097 2.541518 6.740119 43 H 6.624516 5.157612 4.669504 5.284461 5.936720 44 H 11.129569 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830184 6.005079 7.066076 6.642527 46 H 4.598456 5.585189 4.269244 5.814595 3.952173 47 H 2.675067 8.948875 7.736482 9.076935 8.160379 48 H 2.675714 8.056727 6.502816 8.162303 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139682 4.681543 2.399556 0.000000 40 H 4.982737 6.188878 6.023457 4.948185 0.000000 41 H 4.513169 6.280414 4.739076 2.495003 4.297512 42 H 6.247161 7.042443 4.523537 5.259576 4.309754 43 H 6.831116 5.625387 6.642797 8.316918 9.352782 44 H 7.182428 8.308152 3.712038 4.569607 6.816146 45 H 7.950375 6.657793 7.495623 9.291910 11.200520 46 H 5.623809 5.094782 4.210690 5.939496 9.435431 47 H 9.705763 8.494672 8.828910 10.721142 13.289278 48 H 7.925048 7.345175 6.299336 8.004443 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047896 0.000000 43 H 10.461526 7.598380 0.000000 44 H 5.549830 4.165655 9.358829 0.000000 45 H 11.635809 9.355294 2.296798 10.330669 0.000000 46 H 8.422872 7.817707 4.765060 7.319311 4.294303 47 H 13.173602 11.225850 4.717127 11.489970 2.455646 48 H 10.456948 10.003115 6.316389 8.897106 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191954914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770625123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3276 2855. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000469 -0.000002993 -0.000001961 2 9 0.000000296 -0.000001998 -0.000000418 3 9 -0.000000260 0.000001657 0.000000237 4 8 -0.000000202 0.000001443 0.000000541 5 7 0.000000191 -0.000000777 0.000002809 6 7 -0.000000016 -0.000000342 -0.000001415 7 7 -0.000000030 0.000000520 0.000003858 8 7 -0.000000024 -0.000000660 0.000004788 9 7 -0.000000307 0.000001721 -0.000000261 10 6 -0.000000095 0.000000176 0.000000130 11 6 0.000000032 -0.000000357 -0.000001552 12 6 0.000000156 -0.000001067 0.000001316 13 6 -0.000000118 0.000000517 0.000000146 14 6 -0.000000192 0.000001034 -0.000002662 15 6 0.000000151 -0.000001045 -0.000001620 16 6 0.000000101 -0.000000509 -0.000000217 17 6 -0.000000242 0.000002033 0.000000511 18 6 0.000000176 -0.000001330 -0.000001494 19 6 0.000000090 -0.000000212 -0.000000033 20 6 -0.000000361 0.000002456 0.000000436 21 6 0.000000431 -0.000001689 0.000003497 22 6 0.000000375 -0.000002781 -0.000001785 23 6 -0.000000244 0.000001302 0.000000223 24 6 0.000000099 -0.000000634 -0.000001252 25 6 0.000000067 0.000000558 0.000004565 26 6 0.000000213 -0.000001516 -0.000001613 27 6 -0.000000133 0.000000828 -0.000000600 28 6 0.000000145 -0.000000921 -0.000001352 29 6 -0.000000302 0.000001480 -0.000000407 30 6 -0.000000173 0.000000551 -0.000000681 31 6 -0.000000043 0.000001300 -0.000000548 32 1 0.000000166 -0.000001207 -0.000001929 33 1 0.000000197 -0.000001299 0.000001386 34 1 0.000000386 -0.000002219 0.000000866 35 1 -0.000000321 0.000001875 -0.000002369 36 1 -0.000000258 0.000001502 -0.000002679 37 1 -0.000000139 0.000000607 -0.000003854 38 1 -0.000000201 0.000001519 0.000001620 39 1 -0.000000465 0.000002921 0.000000609 40 1 0.000000149 -0.000001081 -0.000000294 41 1 -0.000000552 0.000003612 0.000000671 42 1 0.000000412 -0.000002525 0.000003129 43 1 0.000000549 -0.000003756 -0.000001935 44 1 -0.000000153 0.000001418 0.000005626 45 1 0.000000381 -0.000002639 -0.000002164 46 1 -0.000000233 0.000001485 -0.000000313 47 1 0.000000221 -0.000001552 -0.000001695 48 1 -0.000000390 0.000002597 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000077 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -1.82D-12 DEPred=-5.01D-12 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00202 0.00293 0.00303 0.00509 0.00616 Eigenvalues --- 0.00830 0.00986 0.01204 0.01500 0.01511 Eigenvalues --- 0.01721 0.01852 0.01956 0.02096 0.02103 Eigenvalues --- 0.02151 0.02166 0.02189 0.02197 0.02207 Eigenvalues --- 0.02212 0.02215 0.02219 0.02251 0.02257 Eigenvalues --- 0.02274 0.02281 0.02287 0.02322 0.02477 Eigenvalues --- 0.02517 0.02674 0.02815 0.03448 0.03898 Eigenvalues --- 0.04923 0.05167 0.05329 0.05562 0.05618 Eigenvalues --- 0.05693 0.05963 0.06483 0.06513 0.06858 Eigenvalues --- 0.07688 0.08267 0.08305 0.09310 0.12409 Eigenvalues --- 0.14495 0.14957 0.15412 0.15911 0.15968 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16085 0.16158 0.16343 0.17026 Eigenvalues --- 0.17444 0.19412 0.20707 0.21963 0.22179 Eigenvalues --- 0.22745 0.23010 0.23317 0.23946 0.24018 Eigenvalues --- 0.24250 0.24781 0.24832 0.24988 0.25220 Eigenvalues --- 0.25404 0.25857 0.26052 0.26607 0.27390 Eigenvalues --- 0.28491 0.29131 0.29725 0.30539 0.31913 Eigenvalues --- 0.32465 0.32863 0.33531 0.34513 0.34554 Eigenvalues --- 0.34584 0.34679 0.34802 0.34897 0.35082 Eigenvalues --- 0.35471 0.35488 0.35529 0.35621 0.35648 Eigenvalues --- 0.35710 0.35733 0.36001 0.36052 0.36275 Eigenvalues --- 0.36343 0.40325 0.41635 0.42070 0.42642 Eigenvalues --- 0.42948 0.43471 0.44487 0.45826 0.46450 Eigenvalues --- 0.46783 0.46949 0.47330 0.47776 0.47841 Eigenvalues --- 0.48196 0.49284 0.49582 0.49891 0.51850 Eigenvalues --- 0.52395 0.53552 0.54961 0.56422 0.61163 Eigenvalues --- 0.64231 0.65484 1.28221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.22197412D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01542512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53341 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06073 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61501 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 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2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00001 -0.00001 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21392 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 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-1.02915 D11 1.05639 -0.00000 0.00000 -0.00003 -0.00003 1.05636 D12 3.12031 -0.00000 0.00000 -0.00003 -0.00003 3.12028 D13 1.97102 -0.00000 0.00000 -0.00007 -0.00007 1.97095 D14 -2.22666 -0.00000 0.00000 -0.00007 -0.00007 -2.22673 D15 -0.16273 -0.00000 0.00000 -0.00007 -0.00007 -0.16281 D16 -0.01651 0.00000 0.00000 -0.00001 -0.00001 -0.01651 D17 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00004 0.00004 -3.02841 D19 0.11916 0.00000 0.00000 0.00004 0.00004 0.11921 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00001 0.00001 -3.13914 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01467 D27 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13327 D28 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 -0.00001 -0.00001 -0.91640 D31 1.25402 -0.00000 0.00000 -0.00001 -0.00001 1.25401 D32 -2.98332 0.00000 0.00000 -0.00001 -0.00001 -2.98334 D33 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D34 -0.81662 -0.00000 0.00000 -0.00001 -0.00001 -0.81663 D35 1.22922 -0.00000 0.00000 -0.00001 -0.00001 1.22921 D36 1.17953 -0.00000 0.00000 -0.00001 -0.00001 1.17952 D37 -2.93324 -0.00000 0.00000 -0.00002 -0.00002 -2.93326 D38 -0.88740 0.00000 0.00000 -0.00001 -0.00001 -0.88742 D39 1.23226 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 0.00001 0.00001 -0.85180 D41 -2.95877 -0.00000 0.00000 0.00001 0.00001 -2.95877 D42 -2.99638 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00001 0.00001 1.20275 D44 -0.90423 -0.00000 0.00000 0.00001 0.00001 -0.90422 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 0.00001 0.00001 -2.97058 D47 1.20563 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-0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.12316 -0.00000 0.00000 0.00001 0.00001 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92757 0.00000 0.00000 0.00007 0.00007 -2.92750 D90 0.21570 0.00000 0.00000 0.00007 0.00007 0.21577 D91 0.22895 0.00000 0.00000 0.00008 0.00008 0.22902 D92 -2.91096 0.00000 0.00000 0.00007 0.00007 -2.91089 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D102 0.02468 -0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00001 0.00001 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00001 -0.00001 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.645425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760056 -1.707096 2.595542 2 9 0 -3.549917 -0.986226 1.770203 3 9 0 -6.992709 -0.953945 -1.394720 4 8 0 -0.814890 0.232497 -1.269193 5 7 0 -2.113613 2.018098 0.699684 6 7 0 1.554232 -1.055068 0.250595 7 7 0 -1.845288 2.724917 -0.422772 8 7 0 -3.653314 3.571398 0.626020 9 7 0 8.627949 0.998971 -1.668119 10 6 0 -1.513027 -0.224041 -0.137148 11 6 0 -0.879501 -1.583687 0.285888 12 6 0 -1.361793 0.816109 1.000608 13 6 0 -2.998506 -0.432724 -0.467572 14 6 0 -0.817888 -2.562547 -0.891157 15 6 0 0.487909 -1.412374 0.896659 16 6 0 -3.943216 -0.798705 0.489560 17 6 0 -3.470714 -0.253389 -1.767727 18 6 0 2.656787 -0.986614 1.076207 19 6 0 -5.286713 -0.979873 0.211868 20 6 0 -4.810226 -0.424961 -2.099548 21 6 0 -3.197556 2.528897 1.301332 22 6 0 2.414582 -1.304174 2.384066 23 6 0 -5.696288 -0.785254 -1.097881 24 6 0 3.951402 -0.574434 0.500171 25 6 0 -2.795541 3.643934 -0.420693 26 6 0 5.149813 -0.724909 1.208808 27 6 0 3.986521 -0.017566 -0.783982 28 6 0 6.354446 -0.319930 0.656932 29 6 0 5.185945 0.388898 -1.347070 30 6 0 6.375611 0.240326 -0.625651 31 6 0 7.621255 0.659676 -1.202562 32 1 0 -1.532489 -2.000817 1.057495 33 1 0 -0.306867 1.078904 1.099861 34 1 0 -1.726902 0.428210 1.950469 35 1 0 -0.157119 -2.177656 -1.668594 36 1 0 -1.813186 -2.713646 -1.315752 37 1 0 -0.436474 -3.528693 -0.552575 38 1 0 -1.008373 1.180264 -1.368675 39 1 0 -2.756840 0.021747 -2.534257 40 1 0 -5.984103 -1.260594 0.990641 41 1 0 -5.164481 -0.283339 -3.113234 42 1 0 -3.606003 2.119074 2.213664 43 1 0 3.099194 -1.311027 3.219140 44 1 0 -2.864403 4.390466 -1.198593 45 1 0 5.151027 -1.173043 2.196218 46 1 0 3.059603 0.094084 -1.333849 47 1 0 7.278072 -0.441124 1.211239 48 1 0 5.205134 0.821801 -2.340774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447101 0.000000 3 F 8.751845 4.676601 0.000000 4 O 4.602027 4.266566 6.291967 0.000000 5 N 5.072408 3.497849 6.084829 2.958298 0.000000 6 N 2.560202 5.326001 8.704452 3.095209 4.806154 7 N 5.961609 4.635459 6.401144 2.826713 1.353329 8 N 7.156770 4.700190 5.976092 4.774594 2.188343 9 N 9.349083 12.808728 15.744637 9.482291 11.046550 10 C 3.851488 2.892721 5.669317 1.406182 2.467424 11 C 2.835116 3.113081 6.371210 2.391856 3.829767 12 C 3.662325 2.937444 6.370079 2.406595 1.449333 13 C 5.013330 2.370244 4.133392 2.419358 2.855179 14 C 3.921578 4.126937 6.400749 2.820494 5.019162 15 C 1.745603 4.153158 7.837106 3.015593 4.309856 16 C 5.232695 1.352736 3.588038 3.734034 3.365409 17 C 6.249064 3.613901 3.610313 2.745546 3.617941 18 C 2.534771 6.245382 9.960889 4.363447 5.650378 19 C 6.540196 2.333433 2.343548 4.864214 4.392535 20 C 7.397012 4.108330 2.353686 4.133334 4.590856 21 C 5.939807 3.563719 5.813955 4.190244 1.340831 22 C 1.715962 6.004429 10.143915 5.112450 5.863377 23 C 7.495035 3.587925 1.340625 4.989310 4.891379 24 C 3.982235 7.619209 11.113425 5.147750 6.598897 25 C 7.097427 5.177595 6.301225 4.034951 2.088926 26 C 4.707196 8.721741 12.420614 6.529533 7.780788 27 C 4.968478 8.016237 11.036000 4.832339 6.599759 28 C 6.081089 9.988981 13.518794 7.444093 8.785001 29 C 6.286961 9.376761 12.252555 6.003378 7.754163 30 C 6.760399 10.284000 13.443576 7.219246 8.774047 31 C 8.191658 11.676532 14.704034 8.447216 10.011568 32 H 2.776261 2.367987 6.076454 3.303954 4.076447 33 H 3.337242 3.902755 7.419966 2.566497 2.075225 34 H 3.340750 2.314413 6.389786 3.352058 2.059552 35 H 4.386969 4.975531 6.949659 2.530024 5.200093 36 H 4.788835 3.939967 5.470854 3.111032 5.151859 37 H 3.828909 4.642517 7.093853 3.847504 5.928561 38 H 5.213368 4.583195 6.353566 0.972417 2.490307 39 H 6.455408 4.491476 4.493674 2.327224 3.854547 40 H 6.946851 2.570652 2.607924 5.835831 5.080863 41 H 8.349692 5.191226 2.597196 4.752422 5.398403 42 H 5.817893 3.137306 5.825260 4.845593 2.128276 43 H 2.453021 6.812899 11.102329 6.152044 6.678629 44 H 8.044404 6.180008 6.756043 4.636183 3.129740 45 H 4.441318 8.713370 12.665432 7.041078 8.074527 46 H 4.896150 7.381596 10.106980 3.877503 5.882112 47 H 6.782590 10.856101 14.515826 8.491310 9.721791 48 H 7.107831 9.839716 12.362672 6.142984 8.014959 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975935 2.255095 0.000000 9 N 7.611703 10.687305 12.755779 0.000000 10 C 3.201411 2.981331 4.423643 10.328554 0.000000 11 C 2.490731 4.472025 5.863841 10.043898 1.558509 12 C 3.545000 2.429676 3.603193 10.341687 1.548959 13 C 4.650860 3.361936 4.202108 11.775633 1.536026 14 C 3.033652 5.406682 6.925803 10.124818 2.553499 15 C 1.296962 4.929694 6.485442 8.868648 2.546496 16 C 5.508608 4.201138 4.381833 12.881049 2.574649 17 C 5.474157 3.649824 4.515790 12.163716 2.547977 18 C 1.379111 6.024208 7.797148 6.865032 4.409206 19 C 6.841468 5.096238 4.853204 14.179845 3.864427 20 C 6.813702 4.639415 4.973736 13.520292 3.842253 21 C 6.043868 2.199906 1.323092 12.288242 3.533487 22 C 2.313862 6.500647 7.980057 7.767279 4.790546 23 C 7.379785 5.254263 5.111360 14.446190 4.328700 24 C 2.457585 6.733436 8.662302 5.389543 5.512617 25 C 6.438305 1.321959 1.355228 11.791863 4.084908 26 C 3.735690 7.968363 9.812897 4.831760 6.815857 27 C 2.839505 6.454586 8.557794 4.833002 5.541304 28 C 4.873150 8.813201 10.737722 3.509156 7.908027 29 C 4.222193 7.466563 9.599682 3.510364 6.834898 30 C 5.068683 8.590549 10.641525 2.595248 7.917379 31 C 6.469990 9.720532 11.787186 1.159870 9.238569 32 H 3.327669 4.962016 5.977764 10.939023 2.141141 33 H 2.956143 2.719285 4.199495 9.354093 2.163950 34 H 3.981900 3.304717 3.917252 10.983756 2.197571 35 H 2.805746 5.332655 7.109167 9.341755 2.828502 36 H 4.067411 5.511480 6.830691 11.087155 2.770801 37 H 3.275182 6.411649 7.883428 10.193525 3.500324 38 H 3.766389 1.995273 4.085590 9.642678 1.934788 39 H 5.244070 3.549144 4.836428 11.459432 2.711754 40 H 7.577361 5.917078 5.377143 15.022873 4.726190 41 H 7.553278 5.225441 5.578946 13.927089 4.711021 42 H 6.368425 3.227686 2.152232 12.883806 3.923908 43 H 3.356290 7.348488 8.726896 7.732305 5.806788 44 H 7.160888 2.101082 2.149992 11.991533 4.924080 45 H 4.091002 8.426247 10.123817 5.633803 7.124242 46 H 2.469241 5.639973 7.809997 5.651287 4.737324 47 H 5.836275 9.794362 11.659247 3.490952 8.896556 48 H 4.854576 7.550432 9.738287 3.492781 7.147268 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526381 2.528629 0.000000 14 C 1.532122 3.910233 3.077445 0.000000 15 C 1.507383 2.897989 3.869875 2.494853 0.000000 16 C 3.169231 3.087481 1.393743 3.845152 4.491903 17 C 3.563904 3.640749 1.394828 3.624648 4.910489 18 C 3.672388 4.405055 5.888326 4.292721 2.217552 19 C 4.448998 4.387785 2.448857 4.867434 5.831146 20 C 4.741682 4.800304 2.438388 4.687029 6.166238 21 C 4.828856 2.528656 3.455407 6.032630 5.411103 22 C 3.915542 4.546490 6.180032 4.770687 2.436422 23 C 5.074815 5.075024 2.792776 5.196180 6.528076 24 C 4.939852 5.514897 7.018393 5.351123 3.585405 25 C 5.612351 3.474525 4.081976 6.530915 6.171119 26 C 6.159701 6.694707 8.324105 6.587885 4.722647 27 C 5.222598 5.699494 7.004504 5.437900 4.124357 28 C 7.352874 7.806987 9.420985 7.672568 5.972199 29 C 6.583865 6.969001 8.272474 6.705587 5.509123 30 C 7.536218 7.927399 9.399578 7.724832 6.301895 31 C 8.916895 9.250599 10.701069 9.038740 7.719115 32 H 1.093512 2.822667 2.633240 2.150218 2.110485 33 H 2.842508 1.091687 3.462194 4.181562 2.622866 34 H 2.745295 1.089039 2.864455 4.224425 3.066538 35 H 2.166711 4.187901 3.544111 1.090489 2.753588 36 H 2.171135 4.245993 2.706844 1.092579 3.447190 37 H 2.163872 4.705943 4.019485 1.092498 2.726458 38 H 3.223912 2.423018 2.715574 3.777954 3.753980 39 H 3.749004 3.882323 2.129820 3.624622 4.935209 40 H 5.163141 5.067400 3.424258 5.650311 6.474474 41 H 5.621920 5.709021 3.422469 5.387511 7.021644 42 H 4.986037 2.864559 3.750966 6.271449 5.564687 43 H 4.950588 5.417287 7.179499 5.814153 3.496140 44 H 6.467922 4.457617 4.880116 7.254456 7.021469 45 H 6.339185 6.913974 8.605739 6.862256 4.846731 46 H 4.577664 5.051707 6.142365 4.721081 3.722659 47 H 8.289013 8.733400 10.412807 8.629315 6.866484 48 H 7.050426 7.368133 8.507786 7.059178 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628687 6.794987 0.000000 19 C 1.383806 2.782881 7.990389 0.000000 20 C 2.755880 1.390624 8.133705 2.424379 0.000000 21 C 3.505412 4.151488 6.832483 4.226462 4.784556 22 C 6.653288 7.278616 1.367481 8.008343 8.548314 23 C 2.365040 2.384273 8.633717 1.386027 1.385010 24 C 7.897810 7.767512 1.475717 9.251501 9.140406 25 C 4.677901 4.178455 7.308252 5.290148 4.840808 26 C 9.121729 9.132118 2.510230 10.487134 10.499408 27 C 8.069251 7.525538 2.483455 9.376066 8.903900 28 C 10.310145 10.120137 3.780601 11.668342 11.500397 29 C 9.387502 8.690641 3.763103 10.676160 10.057437 30 C 10.430794 9.924626 4.269819 11.755855 11.302121 31 C 11.778248 11.143826 5.705173 13.088329 12.510905 32 H 2.753040 3.846050 4.310335 3.981408 4.815995 33 H 4.137742 4.473030 3.612502 5.461315 5.725214 34 H 2.924315 4.162985 4.688580 4.204484 5.161146 35 H 4.570959 3.833086 4.107381 5.593170 4.990899 36 H 3.385732 3.000758 5.355816 4.171928 3.851580 37 H 4.564660 4.627183 4.322425 5.532239 5.581755 38 H 3.997831 2.877104 4.909806 5.046632 4.191063 39 H 3.350239 1.082997 6.584800 3.865838 2.145907 40 H 2.151661 3.865253 8.645655 1.082425 3.409624 41 H 3.838909 2.163361 8.900462 3.399471 1.083103 42 H 3.405830 4.636632 7.082488 4.054065 5.150346 43 H 7.570245 8.315716 2.212042 8.914975 9.572486 44 H 5.562481 4.717724 8.035623 6.057849 5.271270 45 H 9.260565 9.533784 2.740514 10.626447 10.873813 46 H 7.291184 6.553932 2.671804 8.555911 7.924009 47 H 11.250155 11.155532 4.655328 12.615975 12.533497 48 H 9.712318 8.760979 4.630356 10.947185 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.881922 0.000000 23 C 4.794110 8.841915 0.000000 24 C 7.834547 2.538385 9.781419 0.000000 25 C 2.090525 7.713354 5.337661 8.010235 0.000000 26 C 8.959597 3.032865 11.088840 1.400356 9.212530 27 C 7.902149 3.763360 9.718265 1.400137 7.715887 28 C 9.988584 4.412965 12.186718 2.421563 10.029744 29 C 9.048575 4.946547 10.948230 2.421653 8.669345 30 C 10.029773 5.208995 12.124585 2.794297 9.784507 31 C 11.261001 6.620426 13.396109 4.229674 10.864012 32 H 4.832206 4.221904 4.843600 5.693702 5.970223 33 H 3.240239 3.838559 6.111548 4.607170 3.883936 34 H 2.645201 4.510106 5.149851 5.945738 4.135853 35 H 6.341637 4.878593 5.739938 4.914653 6.512253 36 H 6.020787 5.792175 4.341042 6.411262 6.494996 37 H 6.910495 4.658419 5.957303 5.393457 7.551766 38 H 3.706787 5.654389 5.090495 5.583092 3.187838 39 H 4.603452 7.258896 3.369686 7.386724 4.193911 40 H 4.713981 8.513603 2.161183 9.971241 6.017739 41 H 5.591589 9.418313 2.143919 9.810237 5.318376 42 H 1.080340 6.927850 4.875525 8.203988 3.149903 43 H 7.620503 1.079855 9.811912 2.943063 8.517507 44 H 3.134654 8.551729 5.900661 8.601816 1.080361 45 H 9.176275 2.746018 11.343091 2.161945 9.653985 46 H 7.212803 4.024186 8.803099 2.146125 6.907821 47 H 10.888890 5.076802 13.182735 3.404427 10.992206 48 H 9.315809 5.884816 11.089112 3.404744 8.698387 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385965 2.425666 0.000000 30 C 2.408215 2.408180 1.399769 1.399223 0.000000 31 C 3.720189 3.720908 2.454006 2.454574 1.435378 32 H 6.804705 6.146852 8.074007 7.525293 8.390099 33 H 5.748128 4.815007 6.820999 6.052650 6.952418 34 H 7.012058 6.349735 8.218342 7.659162 8.504258 35 H 6.209142 4.755868 7.159588 5.936237 7.043503 36 H 7.668888 6.417805 8.736794 7.656017 8.732616 37 H 6.493865 5.651942 7.607606 6.898575 7.785586 38 H 6.942360 5.169683 7.782337 6.244702 7.480560 39 H 8.779703 6.966916 9.660018 8.039406 9.332321 40 H 11.148930 10.203320 12.378853 11.530641 12.554986 41 H 11.191948 9.446527 12.120279 10.521528 11.816768 42 H 9.260793 8.437863 10.372209 9.642131 10.546280 43 H 2.930872 4.299462 4.259560 5.300429 5.284319 44 H 9.807666 8.157070 10.517508 8.991256 10.145431 45 H 1.084345 3.401881 2.132000 3.872437 3.385286 46 H 3.391878 1.083511 3.871771 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407474 2.157076 48 H 3.872325 2.147826 3.407449 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266319 3.314910 0.000000 34 H 9.868294 2.595260 1.778605 0.000000 35 H 8.292812 3.058509 4.276909 4.727830 0.000000 36 H 10.020019 2.493836 4.742112 4.532869 1.776047 37 H 9.104499 2.475475 4.896662 4.856698 1.774497 38 H 8.646912 4.034882 2.568278 3.478302 3.477098 39 H 10.482614 4.300056 4.508521 4.619388 3.513587 40 H 13.914141 4.513232 6.141350 4.679432 6.470416 41 H 12.962059 5.791034 6.572845 6.161521 5.545186 42 H 11.825894 4.754965 3.634117 2.541518 6.740075 43 H 6.624512 5.157616 4.669515 5.284475 5.936713 44 H 11.129592 6.907419 4.773921 5.187483 7.119727 45 H 4.583949 6.830175 6.005154 7.066139 6.642472 46 H 4.598456 5.585199 4.269184 5.814552 3.952234 47 H 2.675065 8.948870 7.736550 9.076991 8.160334 48 H 2.675715 8.056734 6.502786 8.162279 6.180803 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976564 4.813248 0.000000 39 H 3.139683 4.681536 2.399558 0.000000 40 H 4.982706 6.188859 6.023458 4.948185 0.000000 41 H 4.513149 6.280393 4.739077 2.495001 4.297511 42 H 6.247092 7.042390 4.523516 5.259526 4.309674 43 H 6.831110 5.625373 6.642791 8.316909 9.352808 44 H 7.182423 8.308144 3.712031 4.569603 6.816139 45 H 7.950324 6.657711 7.495647 9.291893 11.200544 46 H 5.623855 5.094846 4.210632 5.939462 9.435413 47 H 9.705721 8.494607 8.828931 10.721121 13.289299 48 H 7.925079 7.345216 6.299296 8.004408 11.858908 41 42 43 44 45 41 H 0.000000 42 H 6.047833 0.000000 43 H 10.461521 7.598436 0.000000 44 H 5.549835 4.165657 9.358839 0.000000 45 H 11.635788 9.355422 2.296830 10.330755 0.000000 46 H 8.422838 7.817655 4.765040 7.319223 4.294303 47 H 13.173575 11.225977 4.717141 11.490055 2.455649 48 H 10.456908 10.003097 6.316374 8.897042 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200533949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3779202727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000002817 -0.000002475 2 9 0.000000152 -0.000001977 -0.000000274 3 9 -0.000000889 0.000001672 0.000000048 4 8 -0.000000409 0.000001588 0.000000253 5 7 -0.000001286 -0.000000428 0.000002585 6 7 -0.000000243 -0.000000732 -0.000000579 7 7 0.000000376 0.000000010 0.000002603 8 7 0.000000696 -0.000001077 0.000004663 9 7 -0.000001011 0.000001594 -0.000000030 10 6 0.000000105 -0.000000258 0.000000780 11 6 0.000000177 0.000000034 -0.000001552 12 6 0.000000553 -0.000001267 0.000000554 13 6 -0.000000439 0.000000670 -0.000000291 14 6 -0.000000272 0.000000854 -0.000002939 15 6 0.000000457 -0.000001011 -0.000001546 16 6 0.000000942 -0.000000438 0.000000335 17 6 -0.000000294 0.000002350 0.000000485 18 6 0.000000149 -0.000000770 -0.000001401 19 6 -0.000001028 -0.000000116 -0.000000870 20 6 -0.000000548 0.000002274 0.000000454 21 6 0.000000914 -0.000001455 0.000003740 22 6 0.000000861 -0.000003086 -0.000001782 23 6 0.000000952 0.000001336 0.000000772 24 6 0.000000297 -0.000000960 -0.000001303 25 6 -0.000000138 0.000000396 0.000005819 26 6 0.000000274 -0.000001178 -0.000002073 27 6 -0.000000265 0.000000935 -0.000000745 28 6 -0.000000642 -0.000000976 -0.000001434 29 6 0.000000060 0.000001121 0.000000226 30 6 -0.000000165 0.000000726 -0.000000938 31 6 0.000000858 0.000001481 -0.000000818 32 1 0.000000405 -0.000001535 -0.000001753 33 1 0.000000268 -0.000001142 0.000001520 34 1 0.000000075 -0.000002226 0.000000829 35 1 -0.000000380 0.000001851 -0.000002177 36 1 -0.000000368 0.000001463 -0.000002724 37 1 -0.000000114 0.000000562 -0.000003970 38 1 0.000000029 0.000001874 0.000001642 39 1 -0.000000363 0.000002859 0.000000674 40 1 0.000000386 -0.000001100 -0.000000169 41 1 -0.000000577 0.000003630 0.000000768 42 1 -0.000000001 -0.000002212 0.000003230 43 1 0.000000677 -0.000003724 -0.000001998 44 1 -0.000000201 0.000001336 0.000005641 45 1 0.000000330 -0.000002693 -0.000001846 46 1 -0.000000223 0.000001407 -0.000000356 47 1 0.000000312 -0.000001483 -0.000001598 48 1 -0.000000396 0.000002637 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000783 RMS 0.000000213 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 19 55 DE= 9.14D-11 DEPred=-5.65D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00232 0.00308 0.00356 0.00483 0.00593 Eigenvalues --- 0.00830 0.00987 0.01196 0.01489 0.01507 Eigenvalues --- 0.01718 0.01860 0.01951 0.02088 0.02103 Eigenvalues --- 0.02152 0.02164 0.02177 0.02198 0.02206 Eigenvalues --- 0.02212 0.02214 0.02221 0.02250 0.02259 Eigenvalues --- 0.02273 0.02282 0.02287 0.02324 0.02465 Eigenvalues --- 0.02513 0.02679 0.02820 0.03543 0.03913 Eigenvalues --- 0.04950 0.05177 0.05286 0.05522 0.05618 Eigenvalues --- 0.05690 0.05914 0.06482 0.06508 0.06766 Eigenvalues --- 0.07751 0.08251 0.08406 0.09302 0.12335 Eigenvalues --- 0.14458 0.14937 0.15518 0.15928 0.15970 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16026 0.16085 0.16157 0.16347 0.17025 Eigenvalues --- 0.17430 0.19439 0.20096 0.21962 0.22044 Eigenvalues --- 0.22775 0.22897 0.23324 0.23995 0.24064 Eigenvalues --- 0.24288 0.24796 0.24855 0.24993 0.25194 Eigenvalues --- 0.25435 0.25861 0.25956 0.26651 0.27280 Eigenvalues --- 0.28602 0.29009 0.29681 0.30729 0.31913 Eigenvalues --- 0.32497 0.32819 0.33000 0.34511 0.34548 Eigenvalues --- 0.34601 0.34688 0.34856 0.34893 0.35076 Eigenvalues --- 0.35472 0.35488 0.35524 0.35626 0.35648 Eigenvalues --- 0.35715 0.35748 0.36014 0.36058 0.36212 Eigenvalues --- 0.36337 0.40220 0.41686 0.42052 0.42651 Eigenvalues --- 0.43093 0.43452 0.44470 0.45840 0.46390 Eigenvalues --- 0.46759 0.46915 0.47368 0.47779 0.47831 Eigenvalues --- 0.48111 0.48977 0.49578 0.49937 0.51922 Eigenvalues --- 0.52363 0.53535 0.54878 0.56396 0.61077 Eigenvalues --- 0.64526 0.65167 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.49857411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42160 0.57840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53341 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06073 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61501 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00001 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00001 2.14130 A56 2.21392 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00001 0.00001 0.00002 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-0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 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 0.000026 0.000004 NO Predicted change in Energy=-9.608146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707107 2.595530 2 9 0 -3.549908 -0.986253 1.770202 3 9 0 -6.992727 -0.953922 -1.394691 4 8 0 -0.814900 0.232482 -1.269208 5 7 0 -2.113612 2.018087 0.699668 6 7 0 1.554233 -1.055077 0.250587 7 7 0 -1.845293 2.724895 -0.422796 8 7 0 -3.653268 3.571430 0.626039 9 7 0 8.627949 0.999001 -1.668098 10 6 0 -1.513030 -0.224056 -0.137159 11 6 0 -0.879501 -1.583701 0.285873 12 6 0 -1.361795 0.816096 1.000594 13 6 0 -2.998513 -0.432735 -0.467574 14 6 0 -0.817888 -2.562556 -0.891177 15 6 0 0.487909 -1.412386 0.896647 16 6 0 -3.943215 -0.798718 0.489564 17 6 0 -3.470730 -0.253385 -1.767724 18 6 0 2.656784 -0.986618 1.076203 19 6 0 -5.286717 -0.979876 0.211881 20 6 0 -4.810246 -0.424947 -2.099534 21 6 0 -3.197522 2.528920 1.301344 22 6 0 2.414577 -1.304183 2.384061 23 6 0 -5.696301 -0.785243 -1.097862 24 6 0 3.951401 -0.574435 0.500171 25 6 0 -2.795520 3.643939 -0.420695 26 6 0 5.149805 -0.724876 1.208826 27 6 0 3.986527 -0.017594 -0.783994 28 6 0 6.354439 -0.319891 0.656956 29 6 0 5.185953 0.388875 -1.347075 30 6 0 6.375612 0.240338 -0.625638 31 6 0 7.621256 0.659696 -1.202543 32 1 0 -1.532485 -2.000839 1.057479 33 1 0 -0.306869 1.078889 1.099853 34 1 0 -1.726911 0.428197 1.950453 35 1 0 -0.157117 -2.177661 -1.668611 36 1 0 -1.813186 -2.713651 -1.315774 37 1 0 -0.436475 -3.528704 -0.552601 38 1 0 -1.008373 1.180252 -1.368684 39 1 0 -2.756860 0.021754 -2.534256 40 1 0 -5.984100 -1.260599 0.990660 41 1 0 -5.164510 -0.283313 -3.113215 42 1 0 -3.605962 2.119114 2.213688 43 1 0 3.099186 -1.311036 3.219136 44 1 0 -2.864382 4.390470 -1.198596 45 1 0 5.151014 -1.172987 2.196247 46 1 0 3.059615 0.094031 -1.333875 47 1 0 7.278059 -0.441058 1.211279 48 1 0 5.205147 0.821758 -2.340788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751840 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072405 3.497863 6.084812 2.958295 0.000000 6 N 2.560201 5.325995 8.704464 3.095218 4.806152 7 N 5.961606 4.635469 6.401121 2.826702 1.353329 8 N 7.156761 4.700241 5.976131 4.774607 2.188342 9 N 9.349085 12.808721 15.744655 9.482302 11.046537 10 C 3.851484 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113078 6.371220 2.391855 3.829769 12 C 3.662321 2.937447 6.370067 2.406596 1.449333 13 C 5.013324 2.370245 4.133392 2.419359 2.855176 14 C 3.921582 4.126937 6.400771 2.820488 5.019161 15 C 1.745602 4.153150 7.837112 3.015598 4.309855 16 C 5.232682 1.352736 3.588040 3.734034 3.365409 17 C 6.249063 3.613902 3.610313 2.745546 3.617924 18 C 2.534771 6.245372 9.960896 4.363456 5.650372 19 C 6.540186 2.333433 2.343548 4.864215 4.392529 20 C 7.397010 4.108330 2.353686 4.133334 4.590837 21 C 5.939799 3.563768 5.813981 4.190257 1.340830 22 C 1.715963 6.004414 10.143915 5.112459 5.863373 23 C 7.495028 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619200 11.113435 5.147760 6.598890 25 C 7.097421 5.177626 6.301233 4.034956 2.088925 26 C 4.707195 8.721724 12.420622 6.529540 7.780766 27 C 4.968480 8.016238 11.036017 4.832356 6.599768 28 C 6.081088 9.988966 13.518805 7.444101 8.784978 29 C 6.286963 9.376762 12.252576 6.003395 7.754169 30 C 6.760401 10.283994 13.443593 7.219259 8.774038 31 C 8.191659 11.676527 14.704053 8.447229 10.011558 32 H 2.776256 2.367986 6.076464 3.303956 4.076457 33 H 3.337235 3.902753 7.419957 2.566506 2.075225 34 H 3.340752 2.314407 6.389762 3.352057 2.059550 35 H 4.386972 4.975533 6.949685 2.530018 5.200089 36 H 4.788838 3.939969 5.470879 3.111020 5.151854 37 H 3.828919 4.642514 7.093874 3.847500 5.928563 38 H 5.213363 4.583203 6.353571 0.972417 2.490301 39 H 6.455410 4.491477 4.493675 2.327222 3.854527 40 H 6.946836 2.570650 2.607926 5.835831 5.080860 41 H 8.349693 5.191227 2.597194 4.752422 5.398380 42 H 5.817888 3.137375 5.825301 4.845614 2.128279 43 H 2.453022 6.812881 11.102326 6.152052 6.678625 44 H 8.044398 6.180037 6.756050 4.636186 3.129739 45 H 4.441315 8.713348 12.665436 7.041083 8.074496 46 H 4.896154 7.381606 10.107001 3.877526 5.882139 47 H 6.782587 10.856082 14.515834 8.491316 9.721760 48 H 7.107833 9.839722 12.362696 6.143003 8.014973 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611705 10.687295 12.755734 0.000000 10 C 3.201413 2.981325 4.423664 10.328557 0.000000 11 C 2.490732 4.472020 5.863862 10.043901 1.558509 12 C 3.544999 2.429676 3.603195 10.341680 1.548958 13 C 4.650866 3.361926 4.202146 11.775641 1.536027 14 C 3.033657 5.406670 6.925829 10.124827 2.553497 15 C 1.296962 4.929691 6.485446 8.868650 2.546496 16 C 5.508608 4.201134 4.381882 12.881050 2.574649 17 C 5.474171 3.649798 4.515820 12.163734 2.547977 18 C 1.379111 6.024204 7.797129 6.865033 4.409207 19 C 6.841472 5.096228 4.853254 14.179851 3.864428 20 C 6.813716 4.639386 4.973769 13.520313 3.842253 21 C 6.043864 2.199906 1.323092 12.288205 3.533508 22 C 2.313861 6.500647 7.980037 7.767280 4.790545 23 C 7.379795 5.254241 5.111401 14.446205 4.328699 24 C 2.457585 6.733432 8.662276 5.389544 5.512619 25 C 6.438301 1.321959 1.355227 11.791834 4.084918 26 C 3.735692 7.968344 9.812848 4.831762 6.815855 27 C 2.839504 6.454598 8.557789 4.833001 5.541313 28 C 4.873152 8.813183 10.737669 3.509159 7.908026 29 C 4.222193 7.466572 9.599670 3.510362 6.834907 30 C 5.068685 8.590544 10.641490 2.595248 7.917383 31 C 6.469993 9.720525 11.787146 1.159870 9.238574 32 H 3.327667 4.962018 5.977796 10.939023 2.141144 33 H 2.956140 2.719291 4.199482 9.354085 2.163952 34 H 3.981903 3.304716 3.917249 10.983754 2.197568 35 H 2.805751 5.332640 7.109187 9.341765 2.828501 36 H 4.067415 5.511463 6.830724 11.087164 2.770796 37 H 3.275189 6.411640 7.883455 10.193539 3.500324 38 H 3.766389 1.995259 4.085599 9.642676 1.934790 39 H 5.244086 3.549111 4.836446 11.459455 2.711753 40 H 7.577361 5.917072 5.377196 15.022874 4.726188 41 H 7.553297 5.225406 5.578971 13.927118 4.711021 42 H 6.368427 3.227688 2.152230 12.883768 3.923938 43 H 3.356289 7.348488 8.726870 7.732306 5.806788 44 H 7.160884 2.101082 2.149991 11.991503 4.924088 45 H 4.091006 8.426220 10.123756 5.633805 7.124236 46 H 2.469240 5.640003 7.810017 5.651285 4.737340 47 H 5.836278 9.794336 11.659181 3.490957 8.896552 48 H 4.854576 7.550452 9.738289 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077450 0.000000 15 C 1.507383 2.897989 3.869877 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845158 4.491900 17 C 3.563912 3.640739 1.394828 3.624663 4.910497 18 C 3.672389 4.405051 5.888329 4.292727 2.217552 19 C 4.449003 4.387778 2.448857 4.867447 5.831146 20 C 4.741692 4.800292 2.438388 4.687049 6.166246 21 C 4.828877 2.528658 3.455441 6.032655 5.411106 22 C 3.915542 4.546487 6.180031 4.770693 2.436423 23 C 5.074823 5.075012 2.792774 5.196198 6.528080 24 C 4.939853 5.514893 7.018398 5.351130 3.585406 25 C 5.612360 3.474525 4.081994 6.530923 6.171119 26 C 6.159704 6.694691 8.324106 6.587901 4.722648 27 C 5.222598 5.699503 7.004516 5.437896 4.124358 28 C 7.352877 7.806972 9.420987 7.672583 5.972200 29 C 6.583867 6.969008 8.272487 6.705587 5.509124 30 C 7.536222 7.927395 9.399586 7.724841 6.301897 31 C 8.916899 9.250594 10.701078 9.038750 7.719117 32 H 1.093512 2.822675 2.633244 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181562 2.622864 34 H 2.745299 1.089039 2.864442 4.224428 3.066542 35 H 2.166711 4.187898 3.544120 1.090488 2.753590 36 H 2.171135 4.245989 2.706847 1.092579 3.447192 37 H 2.163874 4.705945 4.019489 1.092498 2.726464 38 H 3.223911 2.423013 2.715581 3.777950 3.753979 39 H 3.749011 3.882312 2.129819 3.624634 4.935218 40 H 5.163143 5.067392 3.424257 5.650322 6.474471 41 H 5.621932 5.709008 3.422469 5.387534 7.021655 42 H 4.986070 2.864566 3.751012 6.271489 5.564698 43 H 4.950589 5.417284 7.179497 5.814159 3.496140 44 H 6.467930 4.457618 4.880132 7.254461 7.021469 45 H 6.339189 6.913951 8.605736 6.862279 4.846733 46 H 4.577663 5.051731 6.142383 4.721065 3.722659 47 H 8.289016 8.733379 10.412807 8.629335 6.866485 48 H 7.050427 7.368147 8.507803 7.059171 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151510 6.832466 4.226501 4.784578 22 C 6.653280 7.278622 1.367481 8.008337 8.548319 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767525 1.475717 9.251503 9.140420 25 C 4.677924 4.178460 7.308241 5.290168 4.840812 26 C 9.121722 9.132129 2.510229 10.487131 10.499421 27 C 8.069257 7.525557 2.483456 9.376076 8.903921 28 C 10.310139 10.120150 3.780601 11.668341 11.500412 29 C 9.387509 8.690662 3.763104 10.676171 10.057460 30 C 10.430796 9.924645 4.269820 11.755861 11.302142 31 C 11.778251 11.143846 5.705175 13.088337 12.510927 32 H 2.753042 3.846058 4.310333 3.981414 4.816003 33 H 4.137738 4.473027 3.612495 5.461308 5.725208 34 H 2.924299 4.162968 4.688582 4.204464 5.161125 35 H 4.570967 3.833105 4.107387 5.593186 4.990923 36 H 3.385741 3.000771 5.355821 4.171945 3.851600 37 H 4.564664 4.627196 4.322436 5.532251 5.581773 38 H 3.997837 2.877108 4.909804 5.046638 4.191067 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405890 4.636666 7.082473 4.054122 5.150382 43 H 7.570234 8.315720 2.212042 8.914966 9.572488 44 H 5.562503 4.717727 8.035612 6.057868 5.271273 45 H 9.260553 9.533793 2.740513 10.626440 10.873822 46 H 7.291197 6.553955 2.671806 8.555927 7.924032 47 H 11.250146 11.155544 4.655326 12.615971 12.533510 48 H 9.712330 8.761003 4.630356 10.947201 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 4.794138 8.841913 0.000000 24 C 7.834525 2.538386 9.781427 0.000000 25 C 2.090524 7.713344 5.337672 8.010219 0.000000 26 C 8.959555 3.032861 11.088845 1.400356 9.212495 27 C 7.902147 3.763364 9.718280 1.400137 7.715890 28 C 9.988539 4.412962 12.186725 2.421563 10.029707 29 C 9.048567 4.946549 10.948247 2.421653 8.669344 30 C 10.029744 5.208996 12.124599 2.794298 9.784486 31 C 11.260968 6.620427 13.396124 4.229675 10.863987 32 H 4.832239 4.221901 4.843608 5.693701 5.970240 33 H 3.240226 3.838553 6.111540 4.607164 3.883932 34 H 2.645198 4.510109 5.149828 5.945739 4.135851 35 H 6.341656 4.878599 5.739960 4.914659 6.512257 36 H 6.020817 5.792180 4.341063 6.411268 6.495006 37 H 6.910521 4.658431 5.957320 5.393468 7.551775 38 H 3.706794 5.654387 5.090499 5.583091 3.187841 39 H 4.603465 7.258905 3.369686 7.386741 4.193907 40 H 4.714021 8.513591 2.161184 9.971237 6.017762 41 H 5.591604 9.418321 2.143918 9.810257 5.318373 42 H 1.080340 6.927833 4.875569 8.203967 3.149902 43 H 7.620480 1.079855 9.811907 2.943064 8.517494 44 H 3.134654 8.551719 5.900671 8.601801 1.080361 45 H 9.176220 2.746011 11.343092 2.161946 9.653940 46 H 7.212823 4.024192 8.803118 2.146125 6.907846 47 H 10.888833 5.076797 13.182740 3.404427 10.992158 48 H 9.315813 5.884819 11.089134 3.404744 8.698398 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804704 6.146851 8.074006 7.525292 8.390099 33 H 5.748107 4.815019 6.820980 6.052658 6.952413 34 H 7.012048 6.349748 8.218332 7.659173 8.504259 35 H 6.209159 4.755862 7.159604 5.936236 7.043513 36 H 7.668903 6.417802 8.736809 7.656017 8.732626 37 H 6.493890 5.651936 7.607629 6.898574 7.785599 38 H 6.942351 5.169693 7.782329 6.244711 7.480561 39 H 8.779719 6.966938 9.660037 8.039431 9.332344 40 H 11.148921 10.203325 12.378846 11.530648 12.554987 41 H 11.191967 9.446552 12.120301 10.521557 11.816796 42 H 9.260749 8.437861 10.372162 9.642122 10.546250 43 H 2.930866 4.299467 4.259555 5.300432 5.284319 44 H 9.807631 8.157075 10.517472 8.991256 10.145411 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266313 3.314914 0.000000 34 H 9.868293 2.595269 1.778606 0.000000 35 H 8.292823 3.058508 4.276908 4.727830 0.000000 36 H 10.020029 2.493837 4.742109 4.532868 1.776047 37 H 9.104513 2.475473 4.896664 4.856704 1.774496 38 H 8.646912 4.034885 2.568279 3.478297 3.477093 39 H 10.482639 4.300062 4.508518 4.619373 3.513606 40 H 13.914143 4.513235 6.141341 4.679412 6.470429 41 H 12.962089 5.791044 6.572839 6.161499 5.545216 42 H 11.825860 4.755011 3.634103 2.541520 6.740108 43 H 6.624512 5.157612 4.669509 5.284477 5.936719 44 H 11.129568 6.907434 4.773920 5.187480 7.119729 45 H 4.583950 6.830175 6.005124 7.066120 6.642496 46 H 4.598456 5.585198 4.269214 5.814577 3.952214 47 H 2.675067 8.948869 7.736523 9.076975 8.160356 48 H 2.675715 8.056733 6.502803 8.162295 6.180794 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813245 0.000000 39 H 3.139691 4.681548 2.399559 0.000000 40 H 4.982722 6.188868 6.023463 4.948185 0.000000 41 H 4.513171 6.280416 4.739081 2.495003 4.297512 42 H 6.247140 7.042432 4.523529 5.259549 4.309733 43 H 6.831115 5.625385 6.642789 8.316918 9.352792 44 H 7.182428 8.308150 3.712034 4.569598 6.816162 45 H 7.950346 6.657748 7.495633 9.291906 11.200530 46 H 5.623841 5.094825 4.210655 5.939487 9.435425 47 H 9.705741 8.494638 8.828919 10.721139 13.289288 48 H 7.925072 7.345205 6.299312 8.004435 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047861 0.000000 43 H 10.461528 7.598411 0.000000 44 H 5.549829 4.165655 9.358828 0.000000 45 H 11.635804 9.355365 2.296815 10.330710 0.000000 46 H 8.422866 7.817677 4.765049 7.319250 4.294303 47 H 13.173597 11.225917 4.717132 11.490007 2.455647 48 H 10.456941 10.003100 6.316379 8.897055 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191322803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769992739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. 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 3.66D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1604 720. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000481 -0.000003049 -0.000001944 2 9 0.000000320 -0.000002004 -0.000000383 3 9 -0.000000205 0.000001689 0.000000261 4 8 -0.000000246 0.000001505 0.000000557 5 7 0.000000186 -0.000000817 0.000002740 6 7 0.000000103 -0.000000366 -0.000001376 7 7 -0.000000051 0.000000508 0.000003513 8 7 0.000000189 -0.000000738 0.000004835 9 7 -0.000000221 0.000001760 -0.000000274 10 6 -0.000000016 0.000000125 0.000000035 11 6 -0.000000039 -0.000000319 -0.000001598 12 6 0.000000219 -0.000001175 0.000001327 13 6 -0.000000078 0.000000590 0.000000168 14 6 -0.000000181 0.000001006 -0.000002649 15 6 0.000000095 -0.000001038 -0.000001633 16 6 0.000000034 -0.000000522 -0.000000186 17 6 -0.000000265 0.000002037 0.000000481 18 6 0.000000218 -0.000001283 -0.000001431 19 6 0.000000090 -0.000000182 -0.000000054 20 6 -0.000000363 0.000002436 0.000000471 21 6 0.000000206 -0.000001397 0.000003664 22 6 0.000000392 -0.000002772 -0.000001876 23 6 -0.000000288 0.000001282 0.000000167 24 6 0.000000045 -0.000000677 -0.000001296 25 6 0.000000009 0.000000511 0.000004705 26 6 0.000000130 -0.000001473 -0.000001646 27 6 -0.000000127 0.000000765 -0.000000539 28 6 0.000000169 -0.000000844 -0.000001414 29 6 -0.000000252 0.000001432 -0.000000367 30 6 -0.000000098 0.000000571 -0.000000688 31 6 -0.000000207 0.000001247 -0.000000499 32 1 0.000000141 -0.000001220 -0.000001910 33 1 0.000000225 -0.000001288 0.000001378 34 1 0.000000358 -0.000002231 0.000000905 35 1 -0.000000312 0.000001895 -0.000002359 36 1 -0.000000258 0.000001495 -0.000002680 37 1 -0.000000130 0.000000604 -0.000003857 38 1 -0.000000225 0.000001506 0.000001614 39 1 -0.000000443 0.000002908 0.000000603 40 1 0.000000156 -0.000001064 -0.000000301 41 1 -0.000000543 0.000003603 0.000000688 42 1 0.000000428 -0.000002542 0.000003162 43 1 0.000000530 -0.000003751 -0.000001942 44 1 -0.000000140 0.000001377 0.000005625 45 1 0.000000372 -0.000002618 -0.000002135 46 1 -0.000000237 0.000001461 -0.000000309 47 1 0.000000209 -0.000001523 -0.000001703 48 1 -0.000000376 0.000002581 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 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= -1.05D-10 DEPred=-9.61D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00305 0.00348 0.00477 0.00597 Eigenvalues --- 0.00823 0.00987 0.01198 0.01503 0.01516 Eigenvalues --- 0.01731 0.01857 0.01953 0.02095 0.02103 Eigenvalues --- 0.02151 0.02165 0.02190 0.02198 0.02207 Eigenvalues --- 0.02212 0.02213 0.02222 0.02250 0.02258 Eigenvalues --- 0.02274 0.02282 0.02286 0.02318 0.02470 Eigenvalues --- 0.02515 0.02689 0.02805 0.03576 0.03908 Eigenvalues --- 0.04934 0.05173 0.05340 0.05566 0.05618 Eigenvalues --- 0.05694 0.05924 0.06502 0.06523 0.06816 Eigenvalues --- 0.07714 0.08273 0.08397 0.09305 0.12368 Eigenvalues --- 0.14560 0.15216 0.15444 0.15914 0.15980 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16028 0.16071 0.16159 0.16326 0.17064 Eigenvalues --- 0.17444 0.19443 0.20525 0.21980 0.22171 Eigenvalues --- 0.22753 0.23094 0.23331 0.23985 0.24033 Eigenvalues --- 0.24258 0.24797 0.24845 0.24994 0.25182 Eigenvalues --- 0.25399 0.25829 0.25964 0.26641 0.27337 Eigenvalues --- 0.28542 0.29160 0.29650 0.30552 0.31949 Eigenvalues --- 0.32483 0.32811 0.33377 0.34512 0.34551 Eigenvalues --- 0.34600 0.34689 0.34880 0.34896 0.35096 Eigenvalues --- 0.35481 0.35488 0.35535 0.35631 0.35644 Eigenvalues --- 0.35722 0.35730 0.36003 0.36055 0.36263 Eigenvalues --- 0.36290 0.40263 0.41748 0.42048 0.42653 Eigenvalues --- 0.43025 0.43460 0.44534 0.45857 0.46350 Eigenvalues --- 0.46769 0.46888 0.47393 0.47782 0.47823 Eigenvalues --- 0.48126 0.49024 0.49556 0.49956 0.51878 Eigenvalues --- 0.52376 0.53552 0.54952 0.56427 0.60900 Eigenvalues --- 0.64252 0.65354 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.91001947D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95444 0.04556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.143133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707118 2.595526 2 9 0 -3.549904 -0.986238 1.770207 3 9 0 -6.992731 -0.953918 -1.394677 4 8 0 -0.814902 0.232477 -1.269217 5 7 0 -2.113605 2.018087 0.699661 6 7 0 1.554232 -1.055079 0.250586 7 7 0 -1.845297 2.724890 -0.422809 8 7 0 -3.653261 3.571432 0.626040 9 7 0 8.627948 0.999014 -1.668085 10 6 0 -1.513030 -0.224057 -0.137165 11 6 0 -0.879502 -1.583703 0.285868 12 6 0 -1.361787 0.816096 1.000586 13 6 0 -2.998513 -0.432734 -0.467574 14 6 0 -0.817889 -2.562558 -0.891182 15 6 0 0.487908 -1.412391 0.896643 16 6 0 -3.943214 -0.798710 0.489569 17 6 0 -3.470734 -0.253392 -1.767724 18 6 0 2.656783 -0.986623 1.076202 19 6 0 -5.286716 -0.979866 0.211890 20 6 0 -4.810251 -0.424953 -2.099530 21 6 0 -3.197509 2.528924 1.301346 22 6 0 2.414574 -1.304191 2.384059 23 6 0 -5.696304 -0.785241 -1.097853 24 6 0 3.951399 -0.574436 0.500173 25 6 0 -2.795522 3.643935 -0.420702 26 6 0 5.149804 -0.724883 1.208826 27 6 0 3.986525 -0.017585 -0.783987 28 6 0 6.354437 -0.319895 0.656958 29 6 0 5.185951 0.388888 -1.347066 30 6 0 6.375611 0.240345 -0.625631 31 6 0 7.621255 0.659706 -1.202533 32 1 0 -1.532487 -2.000840 1.057473 33 1 0 -0.306860 1.078889 1.099838 34 1 0 -1.726898 0.428200 1.950448 35 1 0 -0.157118 -2.177664 -1.668616 36 1 0 -1.813186 -2.713654 -1.315779 37 1 0 -0.436477 -3.528707 -0.552605 38 1 0 -1.008378 1.180246 -1.368696 39 1 0 -2.756865 0.021740 -2.534259 40 1 0 -5.984098 -1.260583 0.990672 41 1 0 -5.164517 -0.283325 -3.113211 42 1 0 -3.605941 2.119121 2.213695 43 1 0 3.099182 -1.311046 3.219135 44 1 0 -2.864391 4.390462 -1.198606 45 1 0 5.151013 -1.173002 2.196243 46 1 0 3.059612 0.094045 -1.333867 47 1 0 7.278058 -0.441067 1.211280 48 1 0 5.205145 0.821779 -2.340775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602035 4.266568 6.291967 0.000000 5 N 5.072408 3.497854 6.084812 2.958296 0.000000 6 N 2.560201 5.325992 8.704464 3.095221 4.806147 7 N 5.961615 4.635458 6.401112 2.826702 1.353329 8 N 7.156762 4.700229 5.976132 4.774610 2.188342 9 N 9.349085 12.808713 15.744659 9.482303 11.046524 10 C 3.851486 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371219 2.391856 3.829769 12 C 3.662325 2.937444 6.370068 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855175 14 C 3.921580 4.126946 6.400774 2.820486 5.019161 15 C 1.745602 4.153148 7.837110 3.015602 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365404 17 C 6.249062 3.613902 3.610314 2.745546 3.617928 18 C 2.534771 6.245366 9.960895 4.363460 5.650368 19 C 6.540180 2.333433 2.343548 4.864215 4.392525 20 C 7.397007 4.108330 2.353686 4.133334 4.590840 21 C 5.939798 3.563758 5.813986 4.190260 1.340830 22 C 1.715963 6.004407 10.143911 5.112464 5.863373 23 C 7.495023 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619194 11.113435 5.147764 6.598882 25 C 7.097427 5.177613 6.301225 4.034957 2.088925 26 C 4.707195 8.721718 12.420621 6.529544 7.780761 27 C 4.968480 8.016231 11.036019 4.832357 6.599755 28 C 6.081088 9.988959 13.518805 7.444104 8.784972 29 C 6.286962 9.376754 12.252579 6.003395 7.754154 30 C 6.760401 10.283986 13.443595 7.219261 8.774027 31 C 8.191659 11.676519 14.704057 8.447231 10.011546 32 H 2.776255 2.367990 6.076458 3.303956 4.076457 33 H 3.337245 3.902752 7.419958 2.566503 2.075226 34 H 3.340749 2.314405 6.389766 3.352057 2.059550 35 H 4.386970 4.975540 6.949691 2.530016 5.200087 36 H 4.788836 3.939983 5.470884 3.111017 5.151856 37 H 3.828915 4.642525 7.093877 3.847498 5.928563 38 H 5.213373 4.583199 6.353566 0.972417 2.490303 39 H 6.455410 4.491476 4.493675 2.327222 3.854533 40 H 6.946830 2.570650 2.607926 5.835831 5.080854 41 H 8.349690 5.191227 2.597194 4.752422 5.398384 42 H 5.817882 3.137368 5.825313 4.845617 2.128279 43 H 2.453022 6.812873 11.102321 6.152058 6.678625 44 H 8.044406 6.180023 6.756037 4.636187 3.129739 45 H 4.441316 8.713342 12.665434 7.041088 8.074495 46 H 4.896153 7.381598 10.107004 3.877525 5.882122 47 H 6.782587 10.856075 14.515834 8.491321 9.721756 48 H 7.107832 9.839714 12.362701 6.143002 8.014955 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687292 12.755721 0.000000 10 C 3.201412 2.981323 4.423665 10.328554 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650866 3.361919 4.202146 11.775641 1.536026 14 C 3.033658 5.406667 6.925831 10.124831 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546497 16 C 5.508607 4.201124 4.381876 12.881047 2.574649 17 C 5.474172 3.649795 4.515827 12.163739 2.547977 18 C 1.379111 6.024208 7.797125 6.865033 4.409206 19 C 6.841471 5.096217 4.853248 14.179850 3.864427 20 C 6.813718 4.639381 4.973776 13.520319 3.842252 21 C 6.043858 2.199907 1.323091 12.288188 3.533510 22 C 2.313861 6.500654 7.980035 7.767279 4.790546 23 C 7.379795 5.254233 5.111402 14.446208 4.328699 24 C 2.457585 6.733434 8.662270 5.389545 5.512617 25 C 6.438301 1.321959 1.355227 11.791829 4.084917 26 C 3.735692 7.968350 9.812844 4.831762 6.815854 27 C 2.839504 6.454593 8.557777 4.833002 5.541309 28 C 4.873152 8.813186 10.737663 3.509159 7.908025 29 C 4.222193 7.466566 9.599656 3.510363 6.834903 30 C 5.068685 8.590542 10.641479 2.595248 7.917380 31 C 6.469993 9.720522 11.787134 1.159870 9.238571 32 H 3.327667 4.962017 5.977795 10.939023 2.141144 33 H 2.956131 2.719294 4.199482 9.354067 2.163952 34 H 3.981892 3.304716 3.917248 10.983735 2.197569 35 H 2.805753 5.332638 7.109189 9.341769 2.828501 36 H 4.067416 5.511459 6.830727 11.087168 2.770797 37 H 3.275190 6.411638 7.883456 10.193544 3.500324 38 H 3.766394 1.995260 4.085602 9.642679 1.934789 39 H 5.244088 3.549113 4.836458 11.459462 2.711753 40 H 7.577360 5.917060 5.377186 15.022871 4.726188 41 H 7.553298 5.225404 5.578982 13.927127 4.711021 42 H 6.368416 3.227688 2.152230 12.883745 3.923940 43 H 3.356289 7.348497 8.726868 7.732305 5.806789 44 H 7.160887 2.101082 2.149991 11.991504 4.924086 45 H 4.091005 8.426229 10.123755 5.633805 7.124237 46 H 2.469240 5.639992 7.810001 5.651285 4.737335 47 H 5.836277 9.794342 11.659176 3.490956 8.896551 48 H 4.854576 7.550441 9.738271 3.492779 7.147275 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845165 4.491898 17 C 3.563909 3.640741 1.394828 3.624660 4.910496 18 C 3.672389 4.405044 5.888328 4.292728 2.217552 19 C 4.449003 4.387777 2.448857 4.867453 5.831144 20 C 4.741689 4.800294 2.438388 4.687048 6.166244 21 C 4.828877 2.528658 3.455444 6.032658 5.411103 22 C 3.915542 4.546485 6.180029 4.770693 2.436423 23 C 5.074821 5.075014 2.792775 5.196201 6.528078 24 C 4.939854 5.514884 7.018397 5.351131 3.585405 25 C 5.612359 3.474526 4.081989 6.530922 6.171121 26 C 6.159704 6.694684 8.324106 6.587901 4.722648 27 C 5.222598 5.699488 7.004514 5.437901 4.124358 28 C 7.352877 7.806963 9.420987 7.672584 5.972200 29 C 6.583867 6.968992 8.272486 6.705592 5.509124 30 C 7.536222 7.927382 9.399586 7.724844 6.301897 31 C 8.916899 9.250580 10.701078 9.038754 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745298 1.089039 2.864445 4.224428 3.066536 35 H 2.166711 4.187895 3.544123 1.090488 2.753590 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624628 4.935217 40 H 5.163144 5.067391 3.424257 5.650330 6.474469 41 H 5.621928 5.709011 3.422468 5.387531 7.021654 42 H 4.986070 2.864565 3.751018 6.271492 5.564692 43 H 4.950589 5.417282 7.179495 5.814158 3.496140 44 H 6.467929 4.457618 4.880125 7.254459 7.021472 45 H 6.339189 6.913947 8.605736 6.862277 4.846732 46 H 4.577663 5.051713 6.142381 4.721072 3.722659 47 H 8.289016 8.733372 10.412806 8.629335 6.866485 48 H 7.050427 7.368128 8.507802 7.059178 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505453 4.151520 6.832458 4.226500 4.784588 22 C 6.653276 7.278622 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767528 1.475717 9.251501 9.140422 25 C 4.677914 4.178461 7.308243 5.290157 4.840810 26 C 9.121719 9.132131 2.510229 10.487128 10.499422 27 C 8.069254 7.525560 2.483456 9.376074 8.903924 28 C 10.310136 10.120153 3.780601 11.668338 11.500415 29 C 9.387506 8.690666 3.763104 10.676170 10.057465 30 C 10.430793 9.924649 4.269820 11.755859 11.302146 31 C 11.778248 11.143850 5.705175 13.088335 12.510932 32 H 2.753041 3.846052 4.310333 3.981411 4.815997 33 H 4.137737 4.473027 3.612489 5.461308 5.725209 34 H 2.924300 4.162971 4.688569 4.204467 5.161129 35 H 4.570974 3.833106 4.107389 5.593193 4.990925 36 H 3.385751 3.000768 5.355822 4.171954 3.851599 37 H 4.564671 4.627194 4.322437 5.532257 5.581771 38 H 3.997833 2.877105 4.909812 5.046634 4.191064 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405892 4.636679 7.082460 4.054128 5.150396 43 H 7.570229 8.315720 2.212042 8.914959 9.572486 44 H 5.562490 4.717725 8.035618 6.057854 5.271268 45 H 9.260550 9.533794 2.740513 10.626436 10.873822 46 H 7.291194 6.553958 2.671806 8.555925 7.924036 47 H 11.250143 11.155546 4.655327 12.615968 12.533513 48 H 9.712327 8.761007 4.630356 10.947200 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 4.794144 8.841910 0.000000 24 C 7.834514 2.538385 9.781427 0.000000 25 C 2.090525 7.713348 5.337665 8.010219 0.000000 26 C 8.959545 3.032862 11.088844 1.400356 9.212499 27 C 7.902131 3.763363 9.718281 1.400137 7.715884 28 C 9.988528 4.412962 12.186726 2.421563 10.029709 29 C 9.048549 4.946548 10.948249 2.421653 8.669336 30 C 10.029729 5.208995 12.124601 2.794298 9.784482 31 C 11.260952 6.620427 13.396127 4.229675 10.863983 32 H 4.832239 4.221901 4.843602 5.693701 5.970238 33 H 3.240225 3.838555 6.111540 4.607153 3.883934 34 H 2.645197 4.510099 5.149831 5.945724 4.135850 35 H 6.341658 4.878599 5.739965 4.914661 6.512257 36 H 6.020823 5.792180 4.341068 6.411270 6.495004 37 H 6.910523 4.658429 5.957322 5.393470 7.551774 38 H 3.706798 5.654397 5.090495 5.583097 3.187842 39 H 4.603477 7.258907 3.369686 7.386746 4.193914 40 H 4.714017 8.513585 2.161183 9.971233 6.017748 41 H 5.591616 9.418321 2.143918 9.810261 5.318375 42 H 1.080340 6.927820 4.875580 8.203950 3.149902 43 H 7.620473 1.079855 9.811903 2.943064 8.517499 44 H 3.134654 8.551727 5.900660 8.601805 1.080361 45 H 9.176214 2.746011 11.343091 2.161945 9.653947 46 H 7.212805 4.024191 8.803120 2.146125 6.907835 47 H 10.888823 5.076797 13.182740 3.404427 10.992162 48 H 9.315792 5.884818 11.089137 3.404744 8.698386 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804704 6.146851 8.074006 7.525292 8.390099 33 H 5.748100 4.814998 6.820970 6.052637 6.952397 34 H 7.012035 6.349729 8.218317 7.659153 8.504241 35 H 6.209159 4.755868 7.159606 5.936242 7.043516 36 H 7.668903 6.417806 8.736810 7.656022 8.732629 37 H 6.493889 5.651943 7.607630 6.898581 7.785603 38 H 6.942359 5.169695 7.782336 6.244712 7.480565 39 H 8.779723 6.966944 9.660042 8.039437 9.332350 40 H 11.148916 10.203322 12.378841 11.530645 12.554984 41 H 11.191970 9.446558 12.120306 10.521565 11.816803 42 H 9.260734 8.437840 10.372144 9.642099 10.546229 43 H 2.930866 4.299466 4.259556 5.300431 5.284318 44 H 9.807640 8.157073 10.517480 8.991253 10.145413 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266295 3.314919 0.000000 34 H 9.868274 2.595272 1.778606 0.000000 35 H 8.292827 3.058508 4.276903 4.727828 0.000000 36 H 10.020033 2.493837 4.742109 4.532872 1.776047 37 H 9.104518 2.475474 4.896663 4.856704 1.774496 38 H 8.646915 4.034885 2.568280 3.478298 3.477090 39 H 10.482646 4.300055 4.508519 4.619377 3.513603 40 H 13.914140 4.513234 6.141341 4.679414 6.470437 41 H 12.962097 5.791036 6.572840 6.161504 5.545216 42 H 11.825837 4.755012 3.634101 2.541518 6.740110 43 H 6.624512 5.157612 4.669511 5.284467 5.936719 44 H 11.129570 6.907432 4.773921 5.187480 7.119728 45 H 4.583950 6.830175 6.005122 7.066110 6.642494 46 H 4.598457 5.585198 4.269189 5.814556 3.952224 47 H 2.675066 8.948869 7.736516 9.076961 8.160356 48 H 2.675715 8.056734 6.502778 8.162274 6.180803 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139682 4.681541 2.399558 0.000000 40 H 4.982734 6.188877 6.023458 4.948185 0.000000 41 H 4.513167 6.280412 4.739078 2.495003 4.297512 42 H 6.247149 7.042434 4.523532 5.259563 4.309735 43 H 6.831114 5.625383 6.642800 8.316920 9.352784 44 H 7.182425 8.308148 3.712035 4.569602 6.816145 45 H 7.950344 6.657744 7.495643 9.291910 11.200525 46 H 5.623848 5.094835 4.210653 5.939493 9.435423 47 H 9.705741 8.494637 8.828928 10.721144 13.289284 48 H 7.925079 7.345214 6.299310 8.004442 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047878 0.000000 43 H 10.461527 7.598397 0.000000 44 H 5.549827 4.165655 9.358837 0.000000 45 H 11.635806 9.355352 2.296818 10.330722 0.000000 46 H 8.422872 7.817655 4.765047 7.319243 4.294303 47 H 13.173602 11.225900 4.717134 11.490017 2.455647 48 H 10.456950 10.003075 6.316377 8.897047 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194436189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773106045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000400 -0.000002966 -0.000001975 2 9 0.000000296 -0.000002021 -0.000000403 3 9 -0.000000270 0.000001660 0.000000224 4 8 -0.000000230 0.000001406 0.000000462 5 7 0.000000159 -0.000000787 0.000002814 6 7 -0.000000048 -0.000000369 -0.000001372 7 7 -0.000000003 0.000000494 0.000003581 8 7 0.000000114 -0.000000707 0.000004785 9 7 -0.000000223 0.000001762 -0.000000311 10 6 0.000000010 0.000000155 0.000000159 11 6 0.000000082 -0.000000364 -0.000001506 12 6 0.000000184 -0.000001141 0.000001252 13 6 -0.000000068 0.000000528 0.000000145 14 6 -0.000000186 0.000000984 -0.000002700 15 6 0.000000188 -0.000001036 -0.000001641 16 6 0.000000092 -0.000000538 -0.000000097 17 6 -0.000000372 0.000002066 0.000000363 18 6 0.000000170 -0.000001269 -0.000001508 19 6 -0.000000020 -0.000000219 -0.000000125 20 6 -0.000000372 0.000002461 0.000000472 21 6 0.000000276 -0.000001513 0.000003490 22 6 0.000000408 -0.000002821 -0.000001778 23 6 -0.000000142 0.000001322 0.000000227 24 6 0.000000091 -0.000000653 -0.000001215 25 6 0.000000010 0.000000544 0.000004837 26 6 0.000000267 -0.000001463 -0.000001599 27 6 -0.000000120 0.000000816 -0.000000687 28 6 0.000000108 -0.000000821 -0.000001443 29 6 -0.000000094 0.000001402 -0.000000331 30 6 -0.000000011 0.000000627 -0.000000809 31 6 -0.000000444 0.000001156 -0.000000349 32 1 0.000000168 -0.000001213 -0.000001915 33 1 0.000000204 -0.000001287 0.000001395 34 1 0.000000351 -0.000002248 0.000000900 35 1 -0.000000322 0.000001877 -0.000002358 36 1 -0.000000271 0.000001504 -0.000002684 37 1 -0.000000153 0.000000616 -0.000003853 38 1 -0.000000208 0.000001579 0.000001646 39 1 -0.000000414 0.000002944 0.000000632 40 1 0.000000175 -0.000001093 -0.000000279 41 1 -0.000000548 0.000003625 0.000000698 42 1 0.000000415 -0.000002509 0.000003149 43 1 0.000000567 -0.000003761 -0.000001927 44 1 -0.000000126 0.000001402 0.000005635 45 1 0.000000365 -0.000002585 -0.000002131 46 1 -0.000000232 0.000001427 -0.000000339 47 1 0.000000185 -0.000001503 -0.000001661 48 1 -0.000000409 0.000002530 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001546 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 0.000000064 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 2.32D-11 DEPred=-2.14D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00208 0.00260 0.00295 0.00547 0.00646 Eigenvalues --- 0.00841 0.00985 0.01223 0.01493 0.01524 Eigenvalues --- 0.01714 0.01845 0.01956 0.02090 0.02103 Eigenvalues --- 0.02152 0.02166 0.02186 0.02197 0.02205 Eigenvalues --- 0.02212 0.02214 0.02219 0.02250 0.02259 Eigenvalues --- 0.02273 0.02285 0.02289 0.02317 0.02470 Eigenvalues --- 0.02514 0.02664 0.02803 0.03511 0.03905 Eigenvalues --- 0.04934 0.05202 0.05316 0.05543 0.05618 Eigenvalues --- 0.05688 0.05874 0.06493 0.06516 0.06778 Eigenvalues --- 0.07734 0.08272 0.08412 0.09305 0.12412 Eigenvalues --- 0.14429 0.15215 0.15474 0.15905 0.15966 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16027 0.16067 0.16160 0.16345 0.17043 Eigenvalues --- 0.17456 0.19508 0.20007 0.21974 0.22079 Eigenvalues --- 0.22769 0.22978 0.23314 0.23939 0.24022 Eigenvalues --- 0.24269 0.24780 0.24829 0.24975 0.25162 Eigenvalues --- 0.25429 0.25814 0.25956 0.26624 0.27315 Eigenvalues --- 0.28566 0.29071 0.29667 0.30612 0.31923 Eigenvalues --- 0.32476 0.32828 0.33266 0.34510 0.34551 Eigenvalues --- 0.34601 0.34692 0.34860 0.34904 0.35097 Eigenvalues --- 0.35482 0.35488 0.35530 0.35636 0.35653 Eigenvalues --- 0.35723 0.35731 0.36000 0.36057 0.36238 Eigenvalues --- 0.36367 0.40148 0.41645 0.42055 0.42649 Eigenvalues --- 0.42979 0.43471 0.44465 0.45856 0.46403 Eigenvalues --- 0.46746 0.46905 0.47340 0.47781 0.47812 Eigenvalues --- 0.48133 0.49005 0.49502 0.49919 0.51907 Eigenvalues --- 0.52356 0.53548 0.54938 0.56416 0.61043 Eigenvalues --- 0.64413 0.65341 1.28203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.11058047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08119432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00001 0.00001 3.12243 D5 -2.84003 0.00000 0.00000 0.00001 0.00001 -2.84002 D6 -0.75446 -0.00000 0.00000 0.00001 0.00001 -0.75445 D7 1.35950 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 -0.00001 -0.00001 3.03698 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00001 -0.00001 -1.02914 D11 1.05638 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0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 -0.00001 -0.00001 -0.91641 D31 1.25402 -0.00000 0.00000 -0.00001 -0.00001 1.25401 D32 -2.98332 -0.00000 0.00000 -0.00001 -0.00001 -2.98334 D33 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98705 D34 -0.81662 -0.00000 0.00000 -0.00001 -0.00001 -0.81663 D35 1.22922 -0.00000 0.00000 -0.00001 -0.00001 1.22921 D36 1.17953 -0.00000 0.00000 -0.00001 -0.00001 1.17951 D37 -2.93324 -0.00000 0.00000 -0.00001 -0.00001 -2.93326 D38 -0.88740 -0.00000 0.00000 -0.00001 -0.00001 -0.88742 D39 1.23226 -0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 -0.00000 -0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06736 -0.00000 0.00000 -0.00001 -0.00001 -3.06737 D49 0.06872 -0.00000 0.00000 -0.00001 -0.00001 0.06871 D50 1.15333 -0.00000 0.00000 -0.00001 -0.00001 1.15332 D51 -1.99377 -0.00000 0.00000 -0.00001 -0.00001 -1.99378 D52 -0.96530 0.00000 0.00000 -0.00001 -0.00001 -0.96530 D53 2.17079 0.00000 0.00000 -0.00001 -0.00001 2.17078 D54 1.11844 -0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 -0.00000 0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 0.00000 0.00000 -1.07128 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93039 -0.00000 0.00000 -0.00002 -0.00002 1.93037 D64 -1.22046 -0.00000 0.00000 -0.00002 -0.00002 -1.22048 D65 -2.17189 -0.00000 0.00000 -0.00002 -0.00002 -2.17191 D66 0.96045 -0.00000 0.00000 -0.00002 -0.00002 0.96043 D67 -0.10448 -0.00000 0.00000 -0.00002 -0.00002 -0.10450 D68 3.02786 -0.00000 0.00000 -0.00002 -0.00002 3.02784 D69 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D74 0.01549 -0.00000 0.00000 0.00000 0.00000 0.01549 D75 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12317 D87 3.13048 0.00000 0.00000 0.00001 0.00001 3.13049 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00008 -0.00008 -2.92761 D90 0.21575 -0.00000 0.00000 -0.00008 -0.00008 0.21566 D91 0.22900 -0.00000 0.00000 -0.00009 -0.00009 0.22891 D92 -2.91091 -0.00000 0.00000 -0.00009 -0.00009 -2.91100 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 -0.00001 -0.00001 -3.13037 D102 0.02468 -0.00000 0.00000 -0.00001 -0.00001 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 0.00000 0.00000 0.00001 0.00001 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.802805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707082 2.595533 2 9 0 -3.549917 -0.986289 1.770185 3 9 0 -6.992712 -0.953923 -1.394733 4 8 0 -0.814894 0.232518 -1.269184 5 7 0 -2.113632 2.018086 0.699711 6 7 0 1.554238 -1.055070 0.250587 7 7 0 -1.845302 2.724919 -0.422735 8 7 0 -3.653320 3.571399 0.626072 9 7 0 8.627963 0.998930 -1.668140 10 6 0 -1.513031 -0.224040 -0.137147 11 6 0 -0.879496 -1.583687 0.285872 12 6 0 -1.361810 0.816095 1.000624 13 6 0 -2.998509 -0.432724 -0.467576 14 6 0 -0.817877 -2.562531 -0.891187 15 6 0 0.487913 -1.412373 0.896647 16 6 0 -3.943216 -0.798733 0.489548 17 6 0 -3.470719 -0.253351 -1.767726 18 6 0 2.656789 -0.986606 1.076203 19 6 0 -5.286714 -0.979896 0.211851 20 6 0 -4.810231 -0.424917 -2.099549 21 6 0 -3.197568 2.528885 1.301369 22 6 0 2.414579 -1.304160 2.384063 23 6 0 -5.696291 -0.785240 -1.097891 24 6 0 3.951408 -0.574435 0.500166 25 6 0 -2.795547 3.643944 -0.420640 26 6 0 5.149802 -0.724787 1.208858 27 6 0 3.986547 -0.017699 -0.784044 28 6 0 6.354437 -0.319820 0.656978 29 6 0 5.185975 0.388752 -1.347135 30 6 0 6.375623 0.240303 -0.625662 31 6 0 7.621269 0.659642 -1.202577 32 1 0 -1.532480 -2.000835 1.057473 33 1 0 -0.306886 1.078894 1.099892 34 1 0 -1.726928 0.428180 1.950475 35 1 0 -0.157107 -2.177628 -1.668617 36 1 0 -1.813174 -2.713627 -1.315787 37 1 0 -0.436462 -3.528681 -0.552619 38 1 0 -1.008372 1.180289 -1.368646 39 1 0 -2.756845 0.021808 -2.534247 40 1 0 -5.984101 -1.260640 0.990618 41 1 0 -5.164488 -0.283265 -3.113230 42 1 0 -3.606020 2.119054 2.213696 43 1 0 3.099186 -1.311014 3.219140 44 1 0 -2.864405 4.390488 -1.198528 45 1 0 5.151003 -1.172811 2.196317 46 1 0 3.059644 0.093859 -1.333953 47 1 0 7.278049 -0.440918 1.211331 48 1 0 5.205179 0.821552 -2.340883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447085 0.000000 3 F 8.751846 4.676601 0.000000 4 O 4.602015 4.266568 6.291967 0.000000 5 N 5.072383 3.497870 6.084813 2.958296 0.000000 6 N 2.560201 5.326003 8.704463 3.095218 4.806170 7 N 5.961581 4.635480 6.401132 2.826708 1.353329 8 N 7.156744 4.700234 5.976097 4.774597 2.188342 9 N 9.349088 12.808745 15.744646 9.482305 11.046595 10 C 3.851475 2.892723 5.669317 1.406182 2.467424 11 C 2.835115 3.113072 6.371220 2.391856 3.829768 12 C 3.662302 2.937452 6.370068 2.406596 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855176 14 C 3.921590 4.126922 6.400763 2.820495 5.019162 15 C 1.745602 4.153154 7.837114 3.015592 4.309857 16 C 5.232685 1.352736 3.588039 3.734035 3.365414 17 C 6.249062 3.613901 3.610313 2.745545 3.617921 18 C 2.534771 6.245383 9.960897 4.363449 5.650384 19 C 6.540192 2.333433 2.343548 4.864215 4.392533 20 C 7.397013 4.108330 2.353686 4.133334 4.590835 21 C 5.939784 3.563760 5.813952 4.190248 1.340831 22 C 1.715963 6.004423 10.143919 5.112444 5.863366 23 C 7.495034 3.587925 1.340626 4.989309 4.891365 24 C 3.982237 7.619216 11.113434 5.147757 6.598916 25 C 7.097398 5.177629 6.301225 4.034952 2.088925 26 C 4.707195 8.721730 12.420622 6.529527 7.780749 27 C 4.968484 8.016268 11.036014 4.832371 6.599859 28 C 6.081089 9.988976 13.518802 7.444091 8.784977 29 C 6.286967 9.376792 12.252570 6.003409 7.754262 30 C 6.760404 10.284015 13.443587 7.219260 8.774086 31 C 8.191662 11.676549 14.704046 8.447231 10.011612 32 H 2.776259 2.367977 6.076470 3.303956 4.076451 33 H 3.337208 3.902758 7.419957 2.566504 2.075225 34 H 3.340735 2.314415 6.389766 3.352058 2.059551 35 H 4.386977 4.975521 6.949674 2.530026 5.200094 36 H 4.788846 3.939949 5.470869 3.111029 5.151854 37 H 3.828933 4.642497 7.093867 3.847506 5.928562 38 H 5.213343 4.583205 6.353572 0.972417 2.490302 39 H 6.455406 4.491476 4.493675 2.327221 3.854521 40 H 6.946845 2.570651 2.607925 5.835831 5.080866 41 H 8.349695 5.191227 2.597194 4.752422 5.398376 42 H 5.817877 3.137356 5.825258 4.845602 2.128278 43 H 2.453020 6.812891 11.102331 6.152037 6.678615 44 H 8.044374 6.180042 6.756046 4.636184 3.129739 45 H 4.441314 8.713345 12.665440 7.041063 8.074439 46 H 4.896160 7.381645 10.106998 3.877559 5.882280 47 H 6.782587 10.856086 14.515832 8.491301 9.721735 48 H 7.107838 9.839760 12.362688 6.143027 8.015104 6 7 8 9 10 6 N 0.000000 7 N 5.128212 0.000000 8 N 6.975949 2.255094 0.000000 9 N 7.611702 10.687346 12.755819 0.000000 10 C 3.201420 2.981330 4.423652 10.328570 0.000000 11 C 2.490732 4.472024 5.863851 10.043896 1.558509 12 C 3.545018 2.429676 3.603194 10.341726 1.548958 13 C 4.650869 3.361935 4.202124 11.775646 1.536027 14 C 3.033648 5.406679 6.925815 10.124800 2.553498 15 C 1.296962 4.929690 6.485445 8.868649 2.546496 16 C 5.508613 4.201146 4.381864 12.881062 2.574649 17 C 5.474170 3.649804 4.515786 12.163726 2.547977 18 C 1.379111 6.024206 7.797147 6.865034 4.409209 19 C 6.841475 5.096241 4.853230 14.179857 3.864428 20 C 6.813715 4.639394 4.973731 13.520301 3.842253 21 C 6.043885 2.199907 1.323091 12.288285 3.533496 22 C 2.313861 6.500630 7.980038 7.767285 4.790540 23 C 7.379795 5.254252 5.111368 14.446200 4.328699 24 C 2.457584 6.733449 8.662313 5.389545 5.512625 25 C 6.438316 1.321959 1.355228 11.791902 4.084914 26 C 3.735699 7.968315 9.812839 4.831761 6.815850 27 C 2.839494 6.454686 8.557898 4.833001 5.541337 28 C 4.873157 8.813169 10.737678 3.509159 7.908025 29 C 4.222185 7.466663 9.599787 3.510362 6.834930 30 C 5.068684 8.590583 10.641557 2.595247 7.917394 31 C 6.469991 9.720571 11.787223 1.159870 9.238586 32 H 3.327666 4.962018 5.977780 10.939020 2.141143 33 H 2.956164 2.719286 4.199488 9.354140 2.163952 34 H 3.981922 3.304716 3.917251 10.983802 2.197569 35 H 2.805741 5.332653 7.109178 9.341733 2.828504 36 H 4.067407 5.511475 6.830703 11.087135 2.770797 37 H 3.275176 6.411647 7.883440 10.193501 3.500324 38 H 3.766393 1.995265 4.085592 9.642693 1.934790 39 H 5.244083 3.549113 4.836412 11.459440 2.711753 40 H 7.577365 5.917086 5.377178 15.022885 4.726189 41 H 7.553293 5.225412 5.578929 13.927097 4.711021 42 H 6.368448 3.227688 2.152230 12.883853 3.923921 43 H 3.356289 7.348468 8.726872 7.732317 5.806782 44 H 7.160897 2.101082 2.149991 11.991569 4.924085 45 H 4.091020 8.426151 10.123699 5.633804 7.124224 46 H 2.469221 5.640150 7.810176 5.651284 4.737379 47 H 5.836285 9.794296 11.659161 3.490957 8.896545 48 H 4.854564 7.550588 9.738453 3.492778 7.147311 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910234 3.077447 0.000000 15 C 1.507383 2.897991 3.869878 2.494856 0.000000 16 C 3.169230 3.087479 1.393743 3.845147 4.491903 17 C 3.563916 3.640738 1.394828 3.624666 4.910497 18 C 3.672389 4.405063 5.888331 4.292723 2.217553 19 C 4.449001 4.387780 2.448857 4.867435 5.831149 20 C 4.741694 4.800291 2.438388 4.687049 6.166247 21 C 4.828866 2.528657 3.455419 6.032641 5.411108 22 C 3.915542 4.546482 6.180030 4.770695 2.436423 23 C 5.074823 5.075014 2.792775 5.196192 6.528082 24 C 4.939853 5.514917 7.018401 5.351119 3.585406 25 C 5.612356 3.474525 4.081987 6.530921 6.171118 26 C 6.159712 6.694682 8.324104 6.587920 4.722654 27 C 5.222587 5.699577 7.004528 5.437844 4.124352 28 C 7.352882 7.806975 9.420986 7.672592 5.972204 29 C 6.583857 6.969080 8.272498 6.705536 5.509119 30 C 7.536219 7.927434 9.399591 7.724819 6.301896 31 C 8.916894 9.250636 10.701083 9.038725 7.719116 32 H 1.093512 2.822668 2.633247 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181565 2.622865 34 H 2.745297 1.089040 2.864445 4.224426 3.066546 35 H 2.166711 4.187903 3.544116 1.090489 2.753588 36 H 2.171135 4.245989 2.706843 1.092579 3.447191 37 H 2.163873 4.705944 4.019486 1.092498 2.726464 38 H 3.223911 2.423013 2.715582 3.777956 3.753973 39 H 3.749017 3.882309 2.129819 3.624645 4.935217 40 H 5.163140 5.067396 3.424257 5.650308 6.474474 41 H 5.621935 5.709006 3.422469 5.387537 7.021655 42 H 4.986054 2.864564 3.750981 6.271466 5.564699 43 H 4.950588 5.417277 7.179495 5.814161 3.496140 44 H 6.467927 4.457617 4.880128 7.254462 7.021466 45 H 6.339206 6.913910 8.605731 6.862327 4.846745 46 H 4.577643 5.051844 6.142403 4.720977 3.722648 47 H 8.289025 8.733364 10.412802 8.629360 6.866491 48 H 7.050410 7.368245 8.507819 7.059097 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628690 6.794994 0.000000 19 C 1.383807 2.782882 7.990393 0.000000 20 C 2.755881 1.390624 8.133713 2.424379 0.000000 21 C 3.505437 4.151481 6.832487 4.226479 4.784545 22 C 6.653285 7.278618 1.367481 8.008343 8.548317 23 C 2.365040 2.384272 8.633723 1.386027 1.385010 24 C 7.897817 7.767522 1.475717 9.251509 9.140416 25 C 4.677923 4.178446 7.308249 5.290166 4.840798 26 C 9.121724 9.132124 2.510231 10.487133 10.499416 27 C 8.069275 7.525555 2.483457 9.376087 8.903915 28 C 10.310143 10.120143 3.780602 11.668343 11.500405 29 C 9.387527 8.690659 3.763105 10.676181 10.057451 30 C 10.430807 9.924639 4.269822 11.755868 11.302133 31 C 11.778262 11.143839 5.705175 13.088342 12.510916 32 H 2.753042 3.846066 4.310334 3.981415 4.816012 33 H 4.137740 4.473024 3.612509 5.461311 5.725206 34 H 2.924305 4.162969 4.688598 4.204470 5.161127 35 H 4.570957 3.833104 4.107381 5.593173 4.990918 36 H 3.385725 3.000776 5.355818 4.171928 3.851601 37 H 4.564653 4.627201 4.322431 5.532239 5.581775 38 H 3.997840 2.877107 4.909798 5.046641 4.191067 39 H 3.350239 1.082997 6.584807 3.865838 2.145908 40 H 2.151660 3.865253 8.645658 1.082425 3.409625 41 H 3.838909 2.163361 8.900473 3.399471 1.083103 42 H 3.405858 4.636629 7.082499 4.054085 5.150340 43 H 7.570240 8.315716 2.212043 8.914973 9.572487 44 H 5.562504 4.717716 8.035616 6.057869 5.271262 45 H 9.260551 9.533789 2.740516 10.626441 10.873822 46 H 7.291222 6.553957 2.671806 8.555942 7.924027 47 H 11.250146 11.155535 4.655328 12.615971 12.533503 48 H 9.712353 8.761000 4.630357 10.947213 10.095562 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 4.794110 8.841917 0.000000 24 C 7.834563 2.538387 9.781427 0.000000 25 C 2.090525 7.713333 5.337664 8.010244 0.000000 26 C 8.959550 3.032858 11.088844 1.400356 9.212472 27 C 7.902250 3.763372 9.718280 1.400137 7.715990 28 C 9.988552 4.412962 12.186723 2.421563 10.029701 29 C 9.048676 4.946557 10.948246 2.421653 8.669450 30 C 10.029809 5.209000 12.124597 2.794299 9.784538 31 C 11.261042 6.620432 13.396120 4.229676 10.864048 32 H 4.832222 4.221903 4.843613 5.693701 5.970233 33 H 3.240233 3.838543 6.111540 4.607194 3.883933 34 H 2.645200 4.510109 5.149832 5.945766 4.135852 35 H 6.341647 4.878599 5.739950 4.914645 6.512259 36 H 6.020796 5.792182 4.341054 6.411258 6.495002 37 H 6.910506 4.658436 5.957314 5.393452 7.551772 38 H 3.706788 5.654370 5.090501 5.583093 3.187838 39 H 4.603436 7.258897 3.369686 7.386733 4.193889 40 H 4.714004 8.513601 2.161183 9.971247 6.017763 41 H 5.591570 9.418318 2.143918 9.810249 5.318355 42 H 1.080340 6.927845 4.875527 8.204011 3.149902 43 H 7.620484 1.079855 9.811911 2.943069 8.517481 44 H 3.134654 8.551705 5.900667 8.601821 1.080361 45 H 9.176171 2.746000 11.343095 2.161946 9.653872 46 H 7.212973 4.024203 8.803120 2.146125 6.908003 47 H 10.888820 5.076793 13.182737 3.404427 10.992123 48 H 9.315962 5.884829 11.089132 3.404744 8.698554 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454008 2.454574 1.435377 32 H 6.804712 6.146842 8.074011 7.525284 8.390097 33 H 5.748094 4.815112 6.820983 6.052748 6.952461 34 H 7.012043 6.349819 8.218339 7.659244 8.504300 35 H 6.209178 4.755800 7.159612 5.936176 7.043487 36 H 7.668921 6.417752 8.736818 7.655966 8.732604 37 H 6.493918 5.651864 7.607643 6.898503 7.785569 38 H 6.942329 5.169734 7.782315 6.244752 7.480573 39 H 8.779710 6.966930 9.660025 8.039420 9.332332 40 H 11.148926 10.203341 12.378852 11.530663 12.554998 41 H 11.191960 9.446538 12.120291 10.521540 11.816780 42 H 9.260753 8.437964 10.372183 9.642232 10.546320 43 H 2.930858 4.299484 4.259554 5.300449 5.284329 44 H 9.807602 8.157172 10.517459 8.991362 10.145459 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796789 0.000000 33 H 8.266364 3.314907 0.000000 34 H 9.868338 2.595260 1.778605 0.000000 35 H 8.292793 3.058508 4.276916 4.727832 0.000000 36 H 10.020003 2.493837 4.742111 4.532864 1.776047 37 H 9.104478 2.475473 4.896665 4.856700 1.774497 38 H 8.646927 4.034884 2.568276 3.478298 3.477101 39 H 10.482625 4.300071 4.508514 4.619372 3.513612 40 H 13.914154 4.513235 6.141346 4.679419 6.470414 41 H 12.962070 5.791054 6.572836 6.161501 5.545213 42 H 11.825939 4.754988 3.634113 2.541521 6.740091 43 H 6.624523 5.157614 4.669497 5.284475 5.936719 44 H 11.129626 6.907429 4.773918 5.187481 7.119732 45 H 4.583948 6.830192 6.005071 7.066084 6.642545 46 H 4.598455 5.585182 4.269358 5.814680 3.952105 47 H 2.675067 8.948878 7.736504 9.076964 8.160380 48 H 2.675714 8.056720 6.502924 8.162389 6.180706 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976566 4.813250 0.000000 39 H 3.139708 4.681560 2.399555 0.000000 40 H 4.982701 6.188852 6.023466 4.948185 0.000000 41 H 4.513177 6.280422 4.739079 2.495003 4.297511 42 H 6.247107 7.042408 4.523520 5.259515 4.309701 43 H 6.831117 5.625390 6.642770 8.316909 9.352804 44 H 7.182429 8.308150 3.712032 4.569582 6.816166 45 H 7.950392 6.657818 7.495594 9.291900 11.200534 46 H 5.623758 5.094707 4.210734 5.939481 9.435445 47 H 9.705764 8.494674 8.828893 10.721127 13.289292 48 H 7.924997 7.345103 6.299376 8.004424 11.858938 41 42 43 44 45 41 H 0.000000 42 H 6.047818 0.000000 43 H 10.461525 7.598426 0.000000 44 H 5.549814 4.165655 9.358811 0.000000 45 H 11.635804 9.355326 2.296785 10.330635 0.000000 46 H 8.422850 7.817820 4.765070 7.319406 4.294304 47 H 13.173588 11.225914 4.717125 11.489964 2.455645 48 H 10.456918 10.003246 6.316400 8.897216 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627751 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189441892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768111440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000003 -0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1322. 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 1895. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000406 -0.000002989 -0.000002049 2 9 0.000000276 -0.000001997 -0.000000263 3 9 -0.000000458 0.000001661 0.000000170 4 8 -0.000000200 0.000001437 0.000000623 5 7 -0.000000429 -0.000000715 0.000002563 6 7 -0.000000168 -0.000000488 -0.000001219 7 7 0.000000038 0.000000305 0.000003463 8 7 0.000000422 -0.000000637 0.000004917 9 7 -0.000000574 0.000001670 -0.000000148 10 6 -0.000000071 0.000000051 0.000000243 11 6 0.000000065 -0.000000301 -0.000001685 12 6 0.000000382 -0.000001216 0.000001141 13 6 -0.000000168 0.000000565 0.000000164 14 6 -0.000000246 0.000001134 -0.000002637 15 6 0.000000283 -0.000000962 -0.000001662 16 6 0.000000399 -0.000000450 -0.000000233 17 6 -0.000000209 0.000002111 0.000000502 18 6 0.000000261 -0.000001261 -0.000001416 19 6 -0.000000345 -0.000000179 -0.000000345 20 6 -0.000000398 0.000002402 0.000000420 21 6 0.000000556 -0.000001456 0.000003624 22 6 0.000000423 -0.000002779 -0.000001792 23 6 0.000000117 0.000001307 0.000000508 24 6 0.000000185 -0.000000745 -0.000001283 25 6 -0.000000080 0.000000364 0.000004831 26 6 0.000000149 -0.000001445 -0.000001760 27 6 -0.000000173 0.000000838 -0.000000525 28 6 -0.000000040 -0.000000869 -0.000001515 29 6 -0.000000204 0.000001408 -0.000000287 30 6 -0.000000228 0.000000541 -0.000000615 31 6 0.000000366 0.000001400 -0.000000718 32 1 0.000000200 -0.000001326 -0.000001882 33 1 0.000000233 -0.000001209 0.000001452 34 1 0.000000273 -0.000002183 0.000000847 35 1 -0.000000339 0.000001863 -0.000002341 36 1 -0.000000297 0.000001479 -0.000002708 37 1 -0.000000098 0.000000592 -0.000003915 38 1 -0.000000151 0.000001607 0.000001623 39 1 -0.000000536 0.000002848 0.000000573 40 1 0.000000232 -0.000001060 -0.000000260 41 1 -0.000000535 0.000003610 0.000000700 42 1 0.000000324 -0.000002471 0.000003156 43 1 0.000000575 -0.000003719 -0.000001962 44 1 -0.000000195 0.000001378 0.000005642 45 1 0.000000369 -0.000002674 -0.000002062 46 1 -0.000000252 0.000001470 -0.000000353 47 1 0.000000245 -0.000001523 -0.000001654 48 1 -0.000000387 0.000002613 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001551 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 0.000000086 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= -1.14D-11 DEPred=-5.80D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00222 0.00298 0.00352 0.00469 0.00603 Eigenvalues --- 0.00829 0.00997 0.01176 0.01493 0.01524 Eigenvalues --- 0.01720 0.01857 0.01959 0.02091 0.02102 Eigenvalues --- 0.02151 0.02166 0.02181 0.02197 0.02207 Eigenvalues --- 0.02212 0.02213 0.02222 0.02250 0.02259 Eigenvalues --- 0.02273 0.02285 0.02288 0.02321 0.02465 Eigenvalues --- 0.02513 0.02678 0.02798 0.03521 0.03900 Eigenvalues --- 0.04941 0.05179 0.05310 0.05546 0.05618 Eigenvalues --- 0.05691 0.05916 0.06494 0.06521 0.06899 Eigenvalues --- 0.07758 0.08243 0.08301 0.09315 0.12381 Eigenvalues --- 0.14610 0.15093 0.15393 0.15921 0.15976 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16030 0.16073 0.16160 0.16344 0.17104 Eigenvalues --- 0.17465 0.19551 0.20181 0.21998 0.22156 Eigenvalues --- 0.22774 0.23126 0.23320 0.23987 0.24029 Eigenvalues --- 0.24245 0.24796 0.24820 0.24982 0.25176 Eigenvalues --- 0.25442 0.25834 0.25982 0.26638 0.27397 Eigenvalues --- 0.28638 0.29035 0.29739 0.30656 0.31908 Eigenvalues --- 0.32492 0.32766 0.33416 0.34503 0.34525 Eigenvalues --- 0.34555 0.34667 0.34723 0.34896 0.35099 Eigenvalues --- 0.35475 0.35489 0.35534 0.35639 0.35658 Eigenvalues --- 0.35710 0.35738 0.36004 0.36052 0.36243 Eigenvalues --- 0.36306 0.40325 0.41602 0.42063 0.42669 Eigenvalues --- 0.43009 0.43470 0.44619 0.45950 0.46458 Eigenvalues --- 0.46795 0.46842 0.47389 0.47775 0.47816 Eigenvalues --- 0.48127 0.49290 0.49504 0.49939 0.51927 Eigenvalues --- 0.52348 0.53576 0.54958 0.56408 0.61072 Eigenvalues --- 0.64217 0.65156 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.20832093D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57136 0.42864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.637428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707098 2.595527 2 9 0 -3.549910 -0.986275 1.770193 3 9 0 -6.992725 -0.953920 -1.394705 4 8 0 -0.814900 0.232498 -1.269202 5 7 0 -2.113621 2.018083 0.699687 6 7 0 1.554236 -1.055077 0.250584 7 7 0 -1.845304 2.724900 -0.422772 8 7 0 -3.653277 3.571428 0.626072 9 7 0 8.627957 0.998970 -1.668111 10 6 0 -1.513032 -0.224051 -0.137158 11 6 0 -0.879499 -1.583698 0.285865 12 6 0 -1.361802 0.816092 1.000604 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817882 -2.562544 -0.891192 15 6 0 0.487910 -1.412383 0.896641 16 6 0 -3.943216 -0.798728 0.489556 17 6 0 -3.470730 -0.253369 -1.767725 18 6 0 2.656785 -0.986614 1.076201 19 6 0 -5.286716 -0.979887 0.211870 20 6 0 -4.810245 -0.424931 -2.099539 21 6 0 -3.197530 2.528912 1.301369 22 6 0 2.414574 -1.304173 2.384060 23 6 0 -5.696300 -0.785241 -1.097872 24 6 0 3.951403 -0.574435 0.500169 25 6 0 -2.795530 3.643945 -0.420662 26 6 0 5.149800 -0.724815 1.208851 27 6 0 3.986540 -0.017662 -0.784025 28 6 0 6.354435 -0.319838 0.656978 29 6 0 5.185968 0.388799 -1.347109 30 6 0 6.375618 0.240322 -0.625646 31 6 0 7.621263 0.659672 -1.202554 32 1 0 -1.532482 -2.000843 1.057467 33 1 0 -0.306877 1.078887 1.099867 34 1 0 -1.726919 0.428185 1.950459 35 1 0 -0.157112 -2.177642 -1.668623 36 1 0 -1.813179 -2.713640 -1.315790 37 1 0 -0.436466 -3.528694 -0.552622 38 1 0 -1.008376 1.180268 -1.368670 39 1 0 -2.756859 0.021780 -2.534253 40 1 0 -5.984099 -1.260621 0.990644 41 1 0 -5.164508 -0.283287 -3.113219 42 1 0 -3.605969 2.119098 2.213709 43 1 0 3.099180 -1.311026 3.219138 44 1 0 -2.864393 4.390482 -1.198557 45 1 0 5.151002 -1.172869 2.196297 46 1 0 3.059635 0.093917 -1.333927 47 1 0 7.278048 -0.440957 1.211323 48 1 0 5.205169 0.821628 -2.340845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751839 4.676601 0.000000 4 O 4.602023 4.266569 6.291967 0.000000 5 N 5.072391 3.497868 6.084811 2.958295 0.000000 6 N 2.560200 5.325997 8.704466 3.095222 4.806160 7 N 5.961593 4.635472 6.401118 2.826702 1.353329 8 N 7.156746 4.700251 5.976138 4.774610 2.188342 9 N 9.349087 12.808731 15.744657 9.482308 11.046564 10 C 3.851478 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113075 6.371222 2.391856 3.829769 12 C 3.662309 2.937450 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921588 4.126932 6.400772 2.820489 5.019161 15 C 1.745602 4.153149 7.837113 3.015597 4.309855 16 C 5.232678 1.352736 3.588040 3.734034 3.365411 17 C 6.249061 3.613902 3.610313 2.745546 3.617921 18 C 2.534771 6.245373 9.960898 4.363456 5.650376 19 C 6.540183 2.333433 2.343548 4.864215 4.392530 20 C 7.397009 4.108330 2.353686 4.133334 4.590834 21 C 5.939784 3.563777 5.813986 4.190259 1.340830 22 C 1.715963 6.004412 10.143915 5.112454 5.863365 23 C 7.495026 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619204 11.113437 5.147763 6.598900 25 C 7.097406 5.177632 6.301235 4.034957 2.088925 26 C 4.707195 8.721721 12.420623 6.529536 7.780747 27 C 4.968483 8.016253 11.036021 4.832371 6.599820 28 C 6.081089 9.988965 13.518806 7.444099 8.784968 29 C 6.286966 9.376778 12.252580 6.003409 7.754221 30 C 6.760403 10.284002 13.443595 7.219265 8.774060 31 C 8.191662 11.676536 14.704055 8.447235 10.011582 32 H 2.776257 2.367982 6.076466 3.303956 4.076456 33 H 3.337220 3.902755 7.419956 2.566506 2.075225 34 H 3.340739 2.314409 6.389761 3.352057 2.059550 35 H 4.386977 4.975529 6.949685 2.530019 5.200089 36 H 4.788842 3.939964 5.470881 3.111022 5.151855 37 H 3.828929 4.642509 7.093877 3.847501 5.928563 38 H 5.213354 4.583205 6.353571 0.972417 2.490301 39 H 6.455408 4.491477 4.493675 2.327222 3.854523 40 H 6.946833 2.570650 2.607926 5.835831 5.080862 41 H 8.349692 5.191227 2.597194 4.752422 5.398376 42 H 5.817874 3.137387 5.825307 4.845616 2.128279 43 H 2.453021 6.812878 11.102324 6.152047 6.678615 44 H 8.044384 6.180043 6.756051 4.636188 3.129739 45 H 4.441315 8.713337 12.665438 7.041074 8.074452 46 H 4.896158 7.381629 10.107007 3.877553 5.882226 47 H 6.782587 10.856076 14.515835 8.491311 9.721734 48 H 7.107836 9.839744 12.362701 6.143023 8.015050 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975939 2.255094 0.000000 9 N 7.611704 10.687324 12.755765 0.000000 10 C 3.201418 2.981324 4.423667 10.328565 0.000000 11 C 2.490732 4.472020 5.863864 10.043899 1.558509 12 C 3.545007 2.429676 3.603195 10.341701 1.548958 13 C 4.650870 3.361925 4.202151 11.775647 1.536027 14 C 3.033653 5.406670 6.925833 10.124814 2.553497 15 C 1.296961 4.929691 6.485446 8.868650 2.546496 16 C 5.508611 4.201135 4.381890 12.881057 2.574649 17 C 5.474174 3.649793 4.515823 12.163737 2.547977 18 C 1.379111 6.024206 7.797131 6.865034 4.409208 19 C 6.841475 5.096228 4.853263 14.179857 3.864428 20 C 6.813719 4.639381 4.973773 13.520314 3.842253 21 C 6.043873 2.199907 1.323091 12.288234 3.533511 22 C 2.313861 6.500639 7.980027 7.767283 4.790542 23 C 7.379797 5.254238 5.111408 14.446208 4.328699 24 C 2.457585 6.733443 8.662286 5.389545 5.512623 25 C 6.438310 1.321959 1.355227 11.791865 4.084919 26 C 3.735697 7.968325 9.812823 4.831762 6.815851 27 C 2.839498 6.454654 8.557847 4.833001 5.541329 28 C 4.873155 8.813172 10.737653 3.509159 7.908025 29 C 4.222189 7.466629 9.599730 3.510362 6.834922 30 C 5.068685 8.590567 10.641513 2.595248 7.917390 31 C 6.469992 9.720552 11.787174 1.159870 9.238582 32 H 3.327666 4.962017 5.977799 10.939021 2.141144 33 H 2.956150 2.719292 4.199480 9.354109 2.163952 34 H 3.981911 3.304716 3.917249 10.983774 2.197568 35 H 2.805747 5.332641 7.109191 9.341751 2.828501 36 H 4.067412 5.511463 6.830729 11.087151 2.770796 37 H 3.275181 6.411640 7.883459 10.193519 3.500324 38 H 3.766395 1.995259 4.085601 9.642689 1.934790 39 H 5.244090 3.549104 4.836447 11.459457 2.711753 40 H 7.577363 5.917073 5.377206 15.022880 4.726188 41 H 7.553300 5.225400 5.578973 13.927118 4.711021 42 H 6.368435 3.227688 2.152230 12.883795 3.923941 43 H 3.356289 7.348478 8.726857 7.732313 5.806784 44 H 7.160893 2.101082 2.149991 11.991536 4.924090 45 H 4.091015 8.426175 10.123699 5.633805 7.124227 46 H 2.469228 5.640097 7.810113 5.651284 4.737366 47 H 5.836282 9.794308 11.659143 3.490958 8.896547 48 H 4.854569 7.550537 9.738381 3.492778 7.147301 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897989 3.869878 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845156 4.491900 17 C 3.563914 3.640737 1.394828 3.624666 4.910498 18 C 3.672389 4.405054 5.888330 4.292727 2.217553 19 C 4.449003 4.387778 2.448857 4.867446 5.831147 20 C 4.741694 4.800290 2.438388 4.687052 6.166247 21 C 4.828879 2.528658 3.455446 6.032658 5.411107 22 C 3.915542 4.546481 6.180029 4.770696 2.436423 23 C 5.074824 5.075011 2.792774 5.196199 6.528081 24 C 4.939853 5.514903 7.018401 5.351125 3.585406 25 C 5.612361 3.474525 4.081996 6.530926 6.171119 26 C 6.159710 6.694678 8.324105 6.587917 4.722652 27 C 5.222592 5.699545 7.004526 5.437865 4.124354 28 C 7.352881 7.806966 9.420987 7.672593 5.972203 29 C 6.583861 6.969047 8.272497 6.705557 5.509121 30 C 7.536221 7.927413 9.399592 7.724831 6.301897 31 C 8.916897 9.250613 10.701084 9.038739 7.719117 32 H 1.093512 2.822674 2.633245 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181562 2.622864 34 H 2.745299 1.089040 2.864442 4.224427 3.066543 35 H 2.166711 4.187898 3.544120 1.090488 2.753590 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163874 4.705945 4.019490 1.092498 2.726464 38 H 3.223911 2.423013 2.715581 3.777951 3.753977 39 H 3.749014 3.882310 2.129819 3.624640 4.935219 40 H 5.163142 5.067393 3.424257 5.650320 6.474471 41 H 5.621934 5.709006 3.422469 5.387539 7.021657 42 H 4.986073 2.864566 3.751017 6.271492 5.564699 43 H 4.950588 5.417276 7.179493 5.814162 3.496140 44 H 6.467931 4.457618 4.880134 7.254464 7.021469 45 H 6.339201 6.913918 8.605732 6.862314 4.846741 46 H 4.577651 5.051799 6.142400 4.721009 3.722652 47 H 8.289023 8.733360 10.412804 8.629356 6.866489 48 H 7.050417 7.368203 8.507817 7.059126 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.794999 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505463 4.151513 6.832469 4.226509 4.784580 22 C 6.653278 7.278620 1.367481 8.008336 8.548318 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897812 7.767528 1.475717 9.251506 9.140422 25 C 4.677929 4.178460 7.308243 5.290173 4.840811 26 C 9.121720 9.132130 2.510230 10.487130 10.499422 27 C 8.069269 7.525563 2.483457 9.376085 8.903925 28 C 10.310139 10.120151 3.780602 11.668341 11.500413 29 C 9.387521 8.690668 3.763104 10.676180 10.057464 30 C 10.430802 9.924648 4.269822 11.755866 11.302144 31 C 11.778257 11.143849 5.705176 13.088342 12.510929 32 H 2.753042 3.846061 4.310334 3.981414 4.816006 33 H 4.137738 4.473025 3.612499 5.461309 5.725207 34 H 2.924299 4.162966 4.688586 4.204464 5.161123 35 H 4.570965 3.833107 4.107387 5.593184 4.990925 36 H 3.385738 3.000776 5.355821 4.171942 3.851604 37 H 4.564662 4.627201 4.322435 5.532250 5.581777 38 H 3.997838 2.877107 4.909804 5.046639 4.191067 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405899 4.636670 7.082476 4.054132 5.150386 43 H 7.570231 8.315718 2.212043 8.914964 9.572486 44 H 5.562507 4.717726 8.035614 6.057872 5.271272 45 H 9.260547 9.533793 2.740515 10.626437 10.873824 46 H 7.291215 6.553964 2.671807 8.555940 7.924037 47 H 11.250143 11.155543 4.655327 12.615968 12.533511 48 H 9.712346 8.761011 4.630357 10.947213 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794144 8.841913 0.000000 24 C 7.834535 2.538387 9.781429 0.000000 25 C 2.090525 7.713334 5.337674 8.010229 0.000000 26 C 8.959532 3.032859 11.088846 1.400356 9.212472 27 C 7.902200 3.763369 9.718285 1.400137 7.715949 28 C 9.988526 4.412961 12.186726 2.421563 10.029692 29 C 9.048622 4.946554 10.948253 2.421653 8.669405 30 C 10.029766 5.208999 12.124603 2.794299 9.784509 31 C 11.260994 6.620431 13.396127 4.229676 10.864015 32 H 4.832241 4.221901 4.843610 5.693700 5.970242 33 H 3.240224 3.838544 6.111539 4.607176 3.883931 34 H 2.645198 4.510104 5.149826 5.945749 4.135851 35 H 6.341659 4.878602 5.739960 4.914654 6.512260 36 H 6.020822 5.792183 4.341064 6.411264 6.495009 37 H 6.910524 4.658436 5.957322 5.393460 7.551777 38 H 3.706796 5.654380 5.090500 5.583096 3.187842 39 H 4.603465 7.258903 3.369686 7.386743 4.193905 40 H 4.714030 8.513590 2.161184 9.971240 6.017768 41 H 5.591605 9.418321 2.143918 9.810259 5.318371 42 H 1.080340 6.927824 4.875576 8.203976 3.149902 43 H 7.620468 1.079855 9.811906 2.943067 8.517481 44 H 3.134654 8.551709 5.900673 8.601811 1.080361 45 H 9.176168 2.746003 11.343093 2.161946 9.653887 46 H 7.212912 4.024200 8.803126 2.146125 6.907945 47 H 10.888800 5.076794 13.182739 3.404427 10.992123 48 H 9.315895 5.884826 11.089141 3.404744 8.698491 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074009 7.525287 8.390098 33 H 5.748090 4.815070 6.820972 6.052707 6.952434 34 H 7.012036 6.349787 8.218327 7.659210 8.504276 35 H 6.209177 4.755826 7.159615 5.936202 7.043502 36 H 7.668918 6.417773 8.736819 7.655988 8.732616 37 H 6.493912 5.651891 7.607642 6.898530 7.785583 38 H 6.942340 5.169723 7.782323 6.244741 7.480572 39 H 8.779720 6.966943 9.660038 8.039435 9.332346 40 H 11.148919 10.203335 12.378846 11.530658 12.554993 41 H 11.191969 9.446554 12.120303 10.521558 11.816797 42 H 9.260727 8.437912 10.372149 9.642174 10.546271 43 H 2.930860 4.299478 4.259554 5.300443 5.284325 44 H 9.807607 8.157135 10.517457 8.991320 10.145435 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266335 3.314912 0.000000 34 H 9.868312 2.595268 1.778606 0.000000 35 H 8.292810 3.058508 4.276909 4.727830 0.000000 36 H 10.020018 2.493837 4.742110 4.532867 1.776047 37 H 9.104495 2.475473 4.896664 4.856704 1.774496 38 H 8.646924 4.034885 2.568279 3.478297 3.477094 39 H 10.482641 4.300065 4.508516 4.619371 3.513611 40 H 13.914149 4.513234 6.141342 4.679412 6.470426 41 H 12.962089 5.791048 6.572837 6.161497 5.545219 42 H 11.825884 4.755014 3.634101 2.541519 6.740111 43 H 6.624519 5.157612 4.669499 5.284471 5.936722 44 H 11.129597 6.907436 4.773919 5.187480 7.119732 45 H 4.583949 6.830186 6.005082 7.066088 6.642533 46 H 4.598456 5.585188 4.269300 5.814638 3.952146 47 H 2.675067 8.948875 7.736500 9.076958 8.160378 48 H 2.675714 8.056725 6.502871 8.162348 6.180741 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976559 4.813246 0.000000 39 H 3.139698 4.681554 2.399557 0.000000 40 H 4.982718 6.188865 6.023464 4.948185 0.000000 41 H 4.513177 6.280422 4.739080 2.495003 4.297512 42 H 6.247145 7.042435 4.523531 5.259551 4.309744 43 H 6.831117 5.625390 6.642782 8.316915 9.352790 44 H 7.182432 8.308152 3.712035 4.569595 6.816167 45 H 7.950380 6.657797 7.495611 9.291908 11.200526 46 H 5.623790 5.094749 4.210710 5.939494 9.435440 47 H 9.705761 8.494666 8.828905 10.721140 13.289285 48 H 7.925028 7.345141 6.299357 8.004440 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047864 0.000000 43 H 10.461526 7.598399 0.000000 44 H 5.549826 4.165655 9.358815 0.000000 45 H 11.635809 9.355314 2.296794 10.330656 0.000000 46 H 8.422867 7.817759 4.765063 7.319351 4.294304 47 H 13.173599 11.225885 4.717126 11.489971 2.455646 48 H 10.456940 10.003177 6.316392 8.897155 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4186523510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765193721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000513 -0.000002963 -0.000001938 2 9 0.000000299 -0.000001984 -0.000000428 3 9 -0.000000220 0.000001668 0.000000262 4 8 -0.000000152 0.000001427 0.000000567 5 7 0.000000240 -0.000000844 0.000002851 6 7 0.000000177 -0.000000272 -0.000001508 7 7 -0.000000040 0.000000571 0.000003680 8 7 0.000000121 -0.000000722 0.000004795 9 7 -0.000000149 0.000001783 -0.000000328 10 6 -0.000000119 0.000000203 0.000000048 11 6 -0.000000007 -0.000000393 -0.000001631 12 6 0.000000168 -0.000001126 0.000001353 13 6 -0.000000109 0.000000533 0.000000106 14 6 -0.000000198 0.000001045 -0.000002675 15 6 -0.000000005 -0.000001132 -0.000001483 16 6 0.000000045 -0.000000524 -0.000000154 17 6 -0.000000200 0.000002022 0.000000541 18 6 0.000000237 -0.000001356 -0.000001390 19 6 0.000000173 -0.000000202 0.000000036 20 6 -0.000000357 0.000002452 0.000000437 21 6 0.000000256 -0.000001494 0.000003525 22 6 0.000000351 -0.000002764 -0.000001877 23 6 -0.000000331 0.000001303 0.000000143 24 6 0.000000031 -0.000000629 -0.000001262 25 6 -0.000000032 0.000000537 0.000004636 26 6 0.000000217 -0.000001506 -0.000001604 27 6 -0.000000103 0.000000808 -0.000000597 28 6 0.000000169 -0.000000787 -0.000001513 29 6 -0.000000125 0.000001418 -0.000000340 30 6 0.000000031 0.000000635 -0.000000798 31 6 -0.000000572 0.000001111 -0.000000302 32 1 0.000000168 -0.000001211 -0.000001915 33 1 0.000000247 -0.000001297 0.000001387 34 1 0.000000373 -0.000002215 0.000000884 35 1 -0.000000317 0.000001880 -0.000002373 36 1 -0.000000251 0.000001505 -0.000002677 37 1 -0.000000135 0.000000608 -0.000003850 38 1 -0.000000247 0.000001495 0.000001621 39 1 -0.000000470 0.000002917 0.000000597 40 1 0.000000133 -0.000001077 -0.000000299 41 1 -0.000000550 0.000003611 0.000000668 42 1 0.000000447 -0.000002534 0.000003141 43 1 0.000000525 -0.000003752 -0.000001968 44 1 -0.000000143 0.000001387 0.000005631 45 1 0.000000370 -0.000002594 -0.000002130 46 1 -0.000000234 0.000001429 -0.000000346 47 1 0.000000178 -0.000001498 -0.000001662 48 1 -0.000000404 0.000002529 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001545 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 0.000000048 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= 1.32D-11 DEPred=-3.64D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00275 0.00303 0.00539 0.00608 Eigenvalues --- 0.00845 0.00989 0.01224 0.01489 0.01533 Eigenvalues --- 0.01725 0.01857 0.01957 0.02087 0.02102 Eigenvalues --- 0.02152 0.02166 0.02188 0.02199 0.02206 Eigenvalues --- 0.02212 0.02213 0.02220 0.02250 0.02262 Eigenvalues --- 0.02272 0.02285 0.02289 0.02322 0.02471 Eigenvalues --- 0.02515 0.02668 0.02796 0.03479 0.03900 Eigenvalues --- 0.04941 0.05241 0.05313 0.05545 0.05619 Eigenvalues --- 0.05693 0.05931 0.06487 0.06504 0.06929 Eigenvalues --- 0.07765 0.08271 0.08400 0.09314 0.12416 Eigenvalues --- 0.14467 0.15232 0.15628 0.15924 0.15976 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16033 0.16071 0.16163 0.16349 0.17111 Eigenvalues --- 0.17533 0.19654 0.20562 0.21971 0.22141 Eigenvalues --- 0.22792 0.22993 0.23325 0.23996 0.24088 Eigenvalues --- 0.24224 0.24785 0.24836 0.24995 0.25192 Eigenvalues --- 0.25497 0.25848 0.26056 0.26644 0.27346 Eigenvalues --- 0.28588 0.29055 0.29775 0.30828 0.31941 Eigenvalues --- 0.32490 0.32973 0.33461 0.34513 0.34555 Eigenvalues --- 0.34586 0.34694 0.34841 0.34914 0.35069 Eigenvalues --- 0.35484 0.35493 0.35528 0.35643 0.35673 Eigenvalues --- 0.35711 0.35761 0.36015 0.36049 0.36275 Eigenvalues --- 0.36300 0.40181 0.41604 0.42073 0.42664 Eigenvalues --- 0.42920 0.43471 0.44431 0.45862 0.46499 Eigenvalues --- 0.46787 0.47037 0.47439 0.47775 0.47984 Eigenvalues --- 0.48135 0.49143 0.49462 0.49948 0.52013 Eigenvalues --- 0.52367 0.53557 0.55089 0.56490 0.61224 Eigenvalues --- 0.64268 0.65230 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.99624355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59010 0.40990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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-0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.424756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707091 2.595526 2 9 0 -3.549911 -0.986276 1.770191 3 9 0 -6.992721 -0.953920 -1.394712 4 8 0 -0.814899 0.232508 -1.269197 5 7 0 -2.113628 2.018083 0.699697 6 7 0 1.554238 -1.055075 0.250582 7 7 0 -1.845313 2.724906 -0.422759 8 7 0 -3.653295 3.571416 0.626082 9 7 0 8.627964 0.998951 -1.668118 10 6 0 -1.513032 -0.224046 -0.137156 11 6 0 -0.879497 -1.583693 0.285863 12 6 0 -1.361804 0.816093 1.000610 13 6 0 -2.998512 -0.432728 -0.467577 14 6 0 -0.817878 -2.562535 -0.891197 15 6 0 0.487911 -1.412379 0.896640 16 6 0 -3.943215 -0.798727 0.489554 17 6 0 -3.470727 -0.253363 -1.767726 18 6 0 2.656787 -0.986611 1.076200 19 6 0 -5.286715 -0.979888 0.211865 20 6 0 -4.810242 -0.424927 -2.099542 21 6 0 -3.197543 2.528902 1.301377 22 6 0 2.414575 -1.304168 2.384059 23 6 0 -5.696297 -0.785240 -1.097877 24 6 0 3.951406 -0.574436 0.500167 25 6 0 -2.795546 3.643943 -0.420649 26 6 0 5.149800 -0.724797 1.208858 27 6 0 3.986547 -0.017687 -0.784037 28 6 0 6.354435 -0.319824 0.656984 29 6 0 5.185976 0.388769 -1.347122 30 6 0 6.375623 0.240312 -0.625650 31 6 0 7.621269 0.659657 -1.202560 32 1 0 -1.532481 -2.000841 1.057464 33 1 0 -0.306880 1.078892 1.099873 34 1 0 -1.726919 0.428182 1.950464 35 1 0 -0.157109 -2.177630 -1.668627 36 1 0 -1.813175 -2.713631 -1.315796 37 1 0 -0.436461 -3.528686 -0.552631 38 1 0 -1.008378 1.180278 -1.368663 39 1 0 -2.756856 0.021788 -2.534253 40 1 0 -5.984099 -1.260624 0.990638 41 1 0 -5.164503 -0.283282 -3.113222 42 1 0 -3.605981 2.119082 2.213715 43 1 0 3.099180 -1.311021 3.219138 44 1 0 -2.864412 4.390481 -1.198543 45 1 0 5.150999 -1.172831 2.196313 46 1 0 3.059644 0.093877 -1.333945 47 1 0 7.278047 -0.440928 1.211337 48 1 0 5.205180 0.821580 -2.340866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602020 4.266568 6.291967 0.000000 5 N 5.072385 3.497862 6.084809 2.958296 0.000000 6 N 2.560200 5.326000 8.704467 3.095224 4.806167 7 N 5.961588 4.635467 6.401115 2.826703 1.353329 8 N 7.156741 4.700238 5.976123 4.774608 2.188342 9 N 9.349088 12.808736 15.744658 9.482312 11.046582 10 C 3.851475 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113077 6.371221 2.391855 3.829769 12 C 3.662303 2.937448 6.370066 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126933 6.400770 2.820490 5.019161 15 C 1.745602 4.153151 7.837113 3.015596 4.309856 16 C 5.232678 1.352736 3.588040 3.734034 3.365408 17 C 6.249059 3.613902 3.610314 2.745546 3.617922 18 C 2.534771 6.245376 9.960898 4.363456 5.650381 19 C 6.540183 2.333433 2.343548 4.864215 4.392527 20 C 7.397007 4.108330 2.353686 4.133334 4.590835 21 C 5.939778 3.563766 5.813976 4.190258 1.340830 22 C 1.715963 6.004413 10.143915 5.112451 5.863365 23 C 7.495026 3.587925 1.340626 4.989310 4.891361 24 C 3.982237 7.619208 11.113438 5.147765 6.598910 25 C 7.097402 5.177622 6.301224 4.034957 2.088925 26 C 4.707195 8.721722 12.420624 6.529535 7.780746 27 C 4.968484 8.016261 11.036023 4.832377 6.599845 28 C 6.081089 9.988967 13.518807 7.444099 8.784972 29 C 6.286967 9.376785 12.252581 6.003415 7.754247 30 C 6.760404 10.284007 13.443596 7.219268 8.774075 31 C 8.191662 11.676541 14.704056 8.447238 10.011599 32 H 2.776258 2.367984 6.076466 3.303956 4.076455 33 H 3.337216 3.902755 7.419957 2.566504 2.075225 34 H 3.340732 2.314410 6.389764 3.352057 2.059550 35 H 4.386979 4.975530 6.949683 2.530019 5.200089 36 H 4.788845 3.939965 5.470878 3.111023 5.151854 37 H 3.828933 4.642511 7.093875 3.847501 5.928562 38 H 5.213350 4.583203 6.353569 0.972417 2.490302 39 H 6.455405 4.491477 4.493675 2.327223 3.854525 40 H 6.946834 2.570650 2.607926 5.835831 5.080858 41 H 8.349690 5.191227 2.597194 4.752423 5.398377 42 H 5.817867 3.137373 5.825298 4.845614 2.128279 43 H 2.453020 6.812879 11.102324 6.152045 6.678614 44 H 8.044380 6.180033 6.756038 4.636187 3.129739 45 H 4.441314 8.713336 12.665439 7.041072 8.074441 46 H 4.896160 7.381640 10.107009 3.877563 5.882262 47 H 6.782586 10.856076 14.515835 8.491310 9.721731 48 H 7.107837 9.839753 12.362702 6.143031 8.015085 6 7 8 9 10 6 N 0.000000 7 N 5.128214 0.000000 8 N 6.975946 2.255094 0.000000 9 N 7.611703 10.687346 12.755793 0.000000 10 C 3.201420 2.981324 4.423663 10.328570 0.000000 11 C 2.490732 4.472020 5.863860 10.043899 1.558509 12 C 3.545012 2.429676 3.603194 10.341712 1.548958 13 C 4.650871 3.361923 4.202142 11.775650 1.536027 14 C 3.033650 5.406670 6.925828 10.124807 2.553497 15 C 1.296962 4.929693 6.485446 8.868650 2.546496 16 C 5.508613 4.201131 4.381877 12.881061 2.574649 17 C 5.474174 3.649794 4.515815 12.163738 2.547977 18 C 1.379111 6.024213 7.797138 6.865034 4.409209 19 C 6.841476 5.096224 4.853247 14.179860 3.864427 20 C 6.813719 4.639380 4.973762 13.520315 3.842253 21 C 6.043879 2.199907 1.323091 12.288257 3.533507 22 C 2.313861 6.500638 7.980028 7.767284 4.790541 23 C 7.379798 5.254235 5.111393 14.446210 4.328699 24 C 2.457585 6.733454 8.662300 5.389545 5.512625 25 C 6.438318 1.321959 1.355227 11.791892 4.084917 26 C 3.735698 7.968326 9.812826 4.831762 6.815851 27 C 2.839496 6.454682 8.557879 4.833001 5.541336 28 C 4.873156 8.813177 10.737662 3.509159 7.908026 29 C 4.222187 7.466659 9.599765 3.510362 6.834929 30 C 5.068685 8.590585 10.641537 2.595247 7.917394 31 C 6.469992 9.720572 11.787200 1.159870 9.238586 32 H 3.327666 4.962017 5.977792 10.939021 2.141144 33 H 2.956158 2.719291 4.199482 9.354122 2.163952 34 H 3.981914 3.304716 3.917249 10.983784 2.197569 35 H 2.805745 5.332642 7.109187 9.341743 2.828501 36 H 4.067410 5.511463 6.830721 11.087144 2.770796 37 H 3.275177 6.411640 7.883453 10.193508 3.500324 38 H 3.766399 1.995261 4.085601 9.642699 1.934790 39 H 5.244089 3.549107 4.836443 11.459457 2.711753 40 H 7.577365 5.917068 5.377189 15.022884 4.726188 41 H 7.553299 5.225400 5.578964 13.927117 4.711021 42 H 6.368439 3.227688 2.152230 12.883817 3.923937 43 H 3.356289 7.348478 8.726858 7.732315 5.806782 44 H 7.160901 2.101082 2.149991 11.991567 4.924087 45 H 4.091018 8.426166 10.123691 5.633804 7.124225 46 H 2.469224 5.640139 7.810156 5.651284 4.737377 47 H 5.836284 9.794307 11.659145 3.490957 8.896546 48 H 4.854566 7.550578 9.738427 3.492778 7.147310 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897990 3.869878 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845156 4.491901 17 C 3.563913 3.640738 1.394828 3.624663 4.910497 18 C 3.672390 4.405057 5.888331 4.292725 2.217553 19 C 4.449003 4.387778 2.448857 4.867445 5.831147 20 C 4.741693 4.800291 2.438388 4.687049 6.166246 21 C 4.828875 2.528658 3.455439 6.032654 5.411107 22 C 3.915542 4.546479 6.180028 4.770697 2.436423 23 C 5.074823 5.075012 2.792775 5.196197 6.528081 24 C 4.939853 5.514909 7.018403 5.351122 3.585406 25 C 5.612359 3.474525 4.081990 6.530923 6.171120 26 C 6.159711 6.694677 8.324105 6.587921 4.722653 27 C 5.222590 5.699563 7.004531 5.437852 4.124353 28 C 7.352882 7.806967 9.420988 7.672594 5.972204 29 C 6.583859 6.969065 8.272502 6.705545 5.509121 30 C 7.536221 7.927423 9.399595 7.724826 6.301897 31 C 8.916897 9.250623 10.701087 9.038732 7.719117 32 H 1.093512 2.822673 2.633245 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181563 2.622866 34 H 2.745298 1.089039 2.864444 4.224427 3.066542 35 H 2.166711 4.187898 3.544118 1.090488 2.753590 36 H 2.171135 4.245989 2.706847 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726464 38 H 3.223911 2.423014 2.715580 3.777951 3.753978 39 H 3.749013 3.882312 2.129819 3.624637 4.935218 40 H 5.163143 5.067392 3.424257 5.650320 6.474472 41 H 5.621933 5.709007 3.422469 5.387535 7.021656 42 H 4.986068 2.864565 3.751010 6.271486 5.564697 43 H 4.950588 5.417274 7.179492 5.814163 3.496140 44 H 6.467929 4.457617 4.880127 7.254461 7.021470 45 H 6.339205 6.913909 8.605731 6.862325 4.846744 46 H 4.577647 5.051826 6.142407 4.720988 3.722651 47 H 8.289025 8.733357 10.412803 8.629361 6.866490 48 H 7.050414 7.368227 8.507824 7.059108 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628687 6.794998 0.000000 19 C 1.383807 2.782882 7.990391 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505453 4.151508 6.832475 4.226497 4.784574 22 C 6.653278 7.278618 1.367481 8.008336 8.548317 23 C 2.365040 2.384272 8.633724 1.386026 1.385010 24 C 7.897814 7.767528 1.475717 9.251508 9.140422 25 C 4.677919 4.178454 7.308250 5.290161 4.840804 26 C 9.121721 9.132129 2.510231 10.487131 10.499422 27 C 8.069274 7.525565 2.483457 9.376089 8.903926 28 C 10.310140 10.120151 3.780602 11.668342 11.500413 29 C 9.387526 8.690670 3.763105 10.676185 10.057465 30 C 10.430806 9.924649 4.269822 11.755869 11.302145 31 C 11.778261 11.143850 5.705176 13.088345 12.510930 32 H 2.753042 3.846060 4.310334 3.981414 4.816005 33 H 4.137738 4.473025 3.612504 5.461309 5.725207 34 H 2.924301 4.162969 4.688588 4.204467 5.161126 35 H 4.570965 3.833104 4.107385 5.593183 4.990921 36 H 3.385737 3.000773 5.355820 4.171941 3.851601 37 H 4.564662 4.627198 4.322432 5.532249 5.581774 38 H 3.997837 2.877106 4.909807 5.046638 4.191066 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645653 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405887 4.636665 7.082481 4.054119 5.150380 43 H 7.570231 8.315716 2.212043 8.914964 9.572485 44 H 5.562497 4.717720 8.035622 6.057860 5.271263 45 H 9.260546 9.533792 2.740516 10.626436 10.873824 46 H 7.291223 6.553967 2.671807 8.555946 7.924039 47 H 11.250143 11.155543 4.655327 12.615969 12.533511 48 H 9.712353 8.761014 4.630357 10.947218 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794135 8.841912 0.000000 24 C 7.834546 2.538387 9.781430 0.000000 25 C 2.090524 7.713335 5.337664 8.010243 0.000000 26 C 8.959533 3.032858 11.088846 1.400356 9.212475 27 C 7.902228 3.763371 9.718288 1.400137 7.715981 28 C 9.988532 4.412961 12.186727 2.421563 10.029701 29 C 9.048652 4.946556 10.948255 2.421653 8.669440 30 C 10.029785 5.209000 12.124604 2.794299 9.784532 31 C 11.261015 6.620431 13.396129 4.229676 10.864041 32 H 4.832235 4.221902 4.843609 5.693701 5.970238 33 H 3.240226 3.838544 6.111539 4.607184 3.883932 34 H 2.645198 4.510101 5.149830 5.945753 4.135850 35 H 6.341656 4.878602 5.739958 4.914651 6.512258 36 H 6.020815 5.792183 4.341062 6.411262 6.495004 37 H 6.910519 4.658437 5.957320 5.393455 7.551774 38 H 3.706796 5.654379 5.090498 5.583101 3.187842 39 H 4.603464 7.258901 3.369686 7.386743 4.193903 40 H 4.714017 8.513591 2.161183 9.971243 6.017755 41 H 5.591600 9.418319 2.143918 9.810258 5.318364 42 H 1.080340 6.927824 4.875566 8.203986 3.149902 43 H 7.620468 1.079855 9.811905 2.943068 8.517482 44 H 3.134654 8.551711 5.900661 8.601825 1.080361 45 H 9.176159 2.746000 11.343093 2.161946 9.653879 46 H 7.212950 4.024202 8.803129 2.146125 6.907990 47 H 10.888800 5.076793 13.182740 3.404427 10.992125 48 H 9.315934 5.884828 11.089144 3.404744 8.698539 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435377 32 H 6.804710 6.146844 8.074011 7.525286 8.390098 33 H 5.748089 4.815093 6.820974 6.052728 6.952445 34 H 7.012032 6.349802 8.218326 7.659226 8.504284 35 H 6.209181 4.755811 7.159617 5.936188 7.043496 36 H 7.668922 6.417761 8.736821 7.655977 8.732611 37 H 6.493917 5.651873 7.607644 6.898512 7.785575 38 H 6.942340 5.169738 7.782325 6.244756 7.480580 39 H 8.779720 6.966944 9.660038 8.039436 9.332347 40 H 11.148921 10.203340 12.378847 11.530663 12.554996 41 H 11.191969 9.446553 12.120303 10.521558 11.816796 42 H 9.260728 8.437937 10.372154 9.642201 10.546288 43 H 2.930858 4.299482 4.259553 5.300447 5.284327 44 H 9.807611 8.157169 10.517466 8.991358 10.145460 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266348 3.314914 0.000000 34 H 9.868321 2.595267 1.778606 0.000000 35 H 8.292803 3.058508 4.276910 4.727830 0.000000 36 H 10.020012 2.493837 4.742111 4.532867 1.776047 37 H 9.104485 2.475474 4.896665 4.856703 1.774496 38 H 8.646933 4.034885 2.568278 3.478298 3.477094 39 H 10.482641 4.300064 4.508517 4.619374 3.513607 40 H 13.914152 4.513235 6.141342 4.679414 6.470425 41 H 12.962088 5.791047 6.572837 6.161501 5.545215 42 H 11.825904 4.755007 3.634103 2.541519 6.740106 43 H 6.624521 5.157612 4.669498 5.284467 5.936723 44 H 11.129626 6.907432 4.773920 5.187480 7.119730 45 H 4.583949 6.830189 6.005072 7.066077 6.642545 46 H 4.598455 5.585185 4.269334 5.814662 3.952120 47 H 2.675067 8.948877 7.736497 9.076952 8.160384 48 H 2.675714 8.056723 6.502899 8.162369 6.180721 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976559 4.813246 0.000000 39 H 3.139695 4.681551 2.399557 0.000000 40 H 4.982717 6.188866 6.023463 4.948185 0.000000 41 H 4.513174 6.280418 4.739079 2.495002 4.297512 42 H 6.247137 7.042429 4.523530 5.259549 4.309730 43 H 6.831118 5.625392 6.642780 8.316913 9.352791 44 H 7.182427 8.308150 3.712035 4.569592 6.816154 45 H 7.950390 6.657812 7.495606 9.291908 11.200526 46 H 5.623771 5.094720 4.210734 5.939496 9.435446 47 H 9.705766 8.494673 8.828904 10.721139 13.289286 48 H 7.925011 7.345115 6.299377 8.004442 11.858940 41 42 43 44 45 41 H 0.000000 42 H 6.047859 0.000000 43 H 10.461524 7.598399 0.000000 44 H 5.549818 4.165655 9.358817 0.000000 45 H 11.635809 9.355303 2.296787 10.330649 0.000000 46 H 8.422866 7.817794 4.765068 7.319397 4.294304 47 H 13.173599 11.225884 4.717124 11.489974 2.455645 48 H 10.456939 10.003213 6.316397 8.897206 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187452950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766122920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1433 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000390 -0.000002981 -0.000001965 2 9 0.000000314 -0.000001996 -0.000000329 3 9 -0.000000224 0.000001676 0.000000253 4 8 -0.000000195 0.000001394 0.000000536 5 7 0.000000236 -0.000000762 0.000002710 6 7 -0.000000051 -0.000000385 -0.000001312 7 7 -0.000000203 0.000000457 0.000003528 8 7 0.000000237 -0.000000619 0.000004806 9 7 -0.000000348 0.000001739 -0.000000235 10 6 0.000000019 0.000000155 0.000000136 11 6 0.000000109 -0.000000394 -0.000001540 12 6 0.000000210 -0.000001172 0.000001253 13 6 0.000000007 0.000000561 0.000000173 14 6 -0.000000183 0.000001029 -0.000002671 15 6 0.000000200 -0.000001033 -0.000001670 16 6 0.000000018 -0.000000541 -0.000000093 17 6 -0.000000395 0.000002051 0.000000318 18 6 0.000000187 -0.000001271 -0.000001570 19 6 -0.000000065 -0.000000184 -0.000000172 20 6 -0.000000410 0.000002420 0.000000508 21 6 0.000000218 -0.000001459 0.000003574 22 6 0.000000409 -0.000002789 -0.000001814 23 6 -0.000000136 0.000001316 0.000000217 24 6 0.000000105 -0.000000655 -0.000001234 25 6 0.000000041 0.000000475 0.000004763 26 6 0.000000182 -0.000001494 -0.000001667 27 6 -0.000000135 0.000000810 -0.000000565 28 6 0.000000093 -0.000000913 -0.000001341 29 6 -0.000000311 0.000001458 -0.000000387 30 6 -0.000000184 0.000000563 -0.000000680 31 6 0.000000038 0.000001303 -0.000000589 32 1 0.000000173 -0.000001239 -0.000001907 33 1 0.000000222 -0.000001299 0.000001393 34 1 0.000000342 -0.000002247 0.000000923 35 1 -0.000000324 0.000001872 -0.000002357 36 1 -0.000000278 0.000001492 -0.000002689 37 1 -0.000000140 0.000000612 -0.000003861 38 1 -0.000000254 0.000001585 0.000001627 39 1 -0.000000412 0.000002916 0.000000608 40 1 0.000000178 -0.000001064 -0.000000282 41 1 -0.000000524 0.000003598 0.000000713 42 1 0.000000428 -0.000002517 0.000003205 43 1 0.000000577 -0.000003748 -0.000001918 44 1 -0.000000152 0.000001391 0.000005634 45 1 0.000000379 -0.000002648 -0.000002145 46 1 -0.000000234 0.000001468 -0.000000324 47 1 0.000000229 -0.000001533 -0.000001687 48 1 -0.000000385 0.000002600 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 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= 6.82D-12 DEPred=-1.42D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00234 0.00298 0.00352 0.00473 0.00607 Eigenvalues --- 0.00830 0.01002 0.01184 0.01492 0.01526 Eigenvalues --- 0.01711 0.01858 0.01958 0.02091 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02197 0.02207 Eigenvalues --- 0.02212 0.02213 0.02222 0.02250 0.02261 Eigenvalues --- 0.02273 0.02286 0.02287 0.02324 0.02462 Eigenvalues --- 0.02513 0.02685 0.02796 0.03533 0.03897 Eigenvalues --- 0.04943 0.05181 0.05324 0.05546 0.05618 Eigenvalues --- 0.05690 0.05926 0.06491 0.06511 0.06881 Eigenvalues --- 0.07744 0.08248 0.08305 0.09309 0.12385 Eigenvalues --- 0.14566 0.14959 0.15397 0.15905 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16033 0.16072 0.16163 0.16345 0.17095 Eigenvalues --- 0.17503 0.19553 0.20178 0.21988 0.22159 Eigenvalues --- 0.22757 0.23108 0.23318 0.23988 0.24049 Eigenvalues --- 0.24223 0.24783 0.24815 0.24980 0.25160 Eigenvalues --- 0.25449 0.25847 0.26016 0.26652 0.27377 Eigenvalues --- 0.28602 0.29054 0.29770 0.30480 0.31924 Eigenvalues --- 0.32436 0.32670 0.33408 0.34503 0.34519 Eigenvalues --- 0.34555 0.34670 0.34726 0.34897 0.35083 Eigenvalues --- 0.35473 0.35489 0.35529 0.35632 0.35657 Eigenvalues --- 0.35715 0.35742 0.36005 0.36052 0.36204 Eigenvalues --- 0.36340 0.40435 0.41536 0.42104 0.42664 Eigenvalues --- 0.42929 0.43470 0.44670 0.45911 0.46430 Eigenvalues --- 0.46766 0.46808 0.47373 0.47779 0.47793 Eigenvalues --- 0.48117 0.49295 0.49458 0.49985 0.51849 Eigenvalues --- 0.52343 0.53549 0.54945 0.56425 0.61099 Eigenvalues --- 0.64076 0.65262 1.28241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.14429423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34306106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 -0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 -1.02913 D11 1.05638 0.00000 0.00000 0.00001 0.00001 1.05638 D12 3.12030 0.00000 0.00000 0.00001 0.00001 3.12031 D13 1.97100 0.00000 0.00000 0.00002 0.00002 1.97101 D14 -2.22668 0.00000 0.00000 0.00001 0.00001 -2.22666 D15 -0.16275 0.00000 0.00000 0.00001 0.00001 -0.16274 D16 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13110 D18 -3.02844 -0.00000 0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 0.00000 0.00000 -0.00001 -0.00001 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91640 0.00000 0.00000 0.00001 0.00001 -0.91639 D31 1.25401 0.00000 0.00000 0.00001 0.00001 1.25402 D32 -2.98333 0.00000 0.00000 0.00001 0.00001 -2.98333 D33 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98703 D34 -0.81663 0.00000 0.00000 0.00001 0.00001 -0.81662 D35 1.22921 0.00000 0.00000 0.00001 0.00001 1.22922 D36 1.17952 -0.00000 0.00000 0.00001 0.00001 1.17953 D37 -2.93325 0.00000 0.00000 0.00001 0.00001 -2.93324 D38 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.23226 -0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 -0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06737 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00001 0.00001 0.06872 D50 1.15333 0.00000 0.00000 0.00001 0.00001 1.15333 D51 -1.99378 0.00000 0.00000 0.00001 0.00001 -1.99377 D52 -0.96530 -0.00000 0.00000 0.00001 0.00001 -0.96530 D53 2.17078 -0.00000 0.00000 0.00001 0.00001 2.17079 D54 1.11844 -0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98365 -0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93037 0.00000 0.00000 0.00001 0.00001 1.93038 D64 -1.22048 0.00000 0.00000 0.00001 0.00001 -1.22047 D65 -2.17191 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.96043 0.00000 0.00000 0.00001 0.00001 0.96044 D67 -0.10450 0.00000 0.00000 0.00001 0.00001 -0.10449 D68 3.02784 0.00000 0.00000 0.00001 0.00001 3.02785 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 0.00000 0.00000 -0.00000 -0.00000 0.01548 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12317 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92760 0.00000 0.00000 0.00005 0.00005 -2.92755 D90 0.21567 0.00000 0.00000 0.00005 0.00005 0.21572 D91 0.22892 0.00000 0.00000 0.00005 0.00005 0.22897 D92 -2.91099 0.00000 0.00000 0.00005 0.00005 -2.91094 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.119342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707101 2.595526 2 9 0 -3.549907 -0.986247 1.770201 3 9 0 -6.992727 -0.953925 -1.394692 4 8 0 -0.814901 0.232488 -1.269212 5 7 0 -2.113613 2.018085 0.699675 6 7 0 1.554234 -1.055079 0.250583 7 7 0 -1.845310 2.724893 -0.422793 8 7 0 -3.653267 3.571433 0.626069 9 7 0 8.627955 0.998987 -1.668095 10 6 0 -1.513031 -0.224053 -0.137164 11 6 0 -0.879500 -1.583700 0.285864 12 6 0 -1.361792 0.816095 1.000593 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817883 -2.562549 -0.891191 15 6 0 0.487908 -1.412386 0.896641 16 6 0 -3.943215 -0.798715 0.489562 17 6 0 -3.470731 -0.253386 -1.767727 18 6 0 2.656783 -0.986617 1.076201 19 6 0 -5.286716 -0.979874 0.211880 20 6 0 -4.810247 -0.424950 -2.099537 21 6 0 -3.197513 2.528921 1.301367 22 6 0 2.414572 -1.304177 2.384060 23 6 0 -5.696302 -0.785244 -1.097864 24 6 0 3.951401 -0.574436 0.500171 25 6 0 -2.795534 3.643940 -0.420677 26 6 0 5.149801 -0.724852 1.208838 27 6 0 3.986533 -0.017623 -0.784006 28 6 0 6.354436 -0.319870 0.656969 29 6 0 5.185961 0.388843 -1.347086 30 6 0 6.375615 0.240331 -0.625637 31 6 0 7.621261 0.659685 -1.202542 32 1 0 -1.532486 -2.000841 1.057467 33 1 0 -0.306866 1.078889 1.099847 34 1 0 -1.726902 0.428193 1.950453 35 1 0 -0.157113 -2.177650 -1.668622 36 1 0 -1.813180 -2.713646 -1.315789 37 1 0 -0.436468 -3.528698 -0.552618 38 1 0 -1.008385 1.180256 -1.368690 39 1 0 -2.756862 0.021751 -2.534260 40 1 0 -5.984099 -1.260597 0.990659 41 1 0 -5.164511 -0.283319 -3.113218 42 1 0 -3.605940 2.119114 2.213716 43 1 0 3.099178 -1.311028 3.219138 44 1 0 -2.864406 4.390471 -1.198577 45 1 0 5.151006 -1.172939 2.196270 46 1 0 3.059624 0.093983 -1.333896 47 1 0 7.278053 -0.441017 1.211302 48 1 0 5.205159 0.821704 -2.340808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497854 6.084815 2.958297 0.000000 6 N 2.560201 5.325996 8.704464 3.095223 4.806155 7 N 5.961602 4.635454 6.401109 2.826703 1.353329 8 N 7.156745 4.700231 5.976147 4.774616 2.188342 9 N 9.349085 12.808722 15.744660 9.482308 11.046546 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371218 2.391855 3.829769 12 C 3.662311 2.937445 6.370069 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126947 6.400772 2.820486 5.019161 15 C 1.745602 4.153150 7.837110 3.015599 4.309854 16 C 5.232676 1.352736 3.588039 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245369 9.960895 4.363459 5.650371 19 C 6.540179 2.333433 2.343548 4.864215 4.392527 20 C 7.397004 4.108330 2.353686 4.133335 4.590843 21 C 5.939780 3.563761 5.814000 4.190265 1.340830 22 C 1.715963 6.004408 10.143910 5.112458 5.863364 23 C 7.495022 3.587925 1.340626 4.989310 4.891366 24 C 3.982236 7.619199 11.113436 5.147765 6.598891 25 C 7.097412 5.177611 6.301230 4.034962 2.088925 26 C 4.707195 8.721719 12.420621 6.529541 7.780755 27 C 4.968481 8.016242 11.036021 4.832365 6.599788 28 C 6.081088 9.988962 13.518805 7.444103 8.784971 29 C 6.286964 9.376766 12.252580 6.003404 7.754188 30 C 6.760401 10.283994 13.443596 7.219264 8.774045 31 C 8.191660 11.676527 14.704057 8.447234 10.011566 32 H 2.776257 2.367991 6.076458 3.303955 4.076456 33 H 3.337229 3.902753 7.419959 2.566502 2.075226 34 H 3.340734 2.314407 6.389770 3.352057 2.059550 35 H 4.386975 4.975540 6.949688 2.530016 5.200088 36 H 4.788841 3.939982 5.470882 3.111018 5.151857 37 H 3.828925 4.642526 7.093876 3.847498 5.928563 38 H 5.213366 4.583198 6.353562 0.972417 2.490305 39 H 6.455406 4.491477 4.493675 2.327223 3.854536 40 H 6.946829 2.570650 2.607925 5.835831 5.080855 41 H 8.349687 5.191227 2.597195 4.752423 5.398388 42 H 5.817862 3.137374 5.825333 4.845621 2.128278 43 H 2.453021 6.812873 11.102319 6.152051 6.678613 44 H 8.044392 6.180021 6.756040 4.636192 3.129739 45 H 4.441315 8.713339 12.665434 7.041082 8.074474 46 H 4.896155 7.381614 10.107006 3.877540 5.882174 47 H 6.782587 10.856075 14.515834 8.491317 9.721746 48 H 7.107834 9.839729 12.362703 6.143014 8.015004 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611704 10.687320 12.755747 0.000000 10 C 3.201416 2.981322 4.423670 10.328561 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544998 2.429677 3.603195 10.341682 1.548958 13 C 4.650868 3.361917 4.202155 11.775645 1.536026 14 C 3.033653 5.406667 6.925837 10.124820 2.553498 15 C 1.296962 4.929695 6.485444 8.868650 2.546496 16 C 5.508609 4.201120 4.381883 12.881053 2.574649 17 C 5.474172 3.649793 4.515841 12.163740 2.547977 18 C 1.379111 6.024212 7.797126 6.865033 4.409207 19 C 6.841473 5.096213 4.853258 14.179855 3.864428 20 C 6.813717 4.639379 4.973792 13.520319 3.842253 21 C 6.043865 2.199906 1.323091 12.288210 3.533514 22 C 2.313861 6.500648 7.980023 7.767281 4.790542 23 C 7.379796 5.254229 5.111416 14.446210 4.328699 24 C 2.457585 6.733446 8.662278 5.389544 5.512620 25 C 6.438311 1.321959 1.355227 11.791858 4.084919 26 C 3.735694 7.968347 9.812833 4.831761 6.815853 27 C 2.839502 6.454631 8.557814 4.833002 5.541319 28 C 4.873153 8.813189 10.737659 3.509158 7.908025 29 C 4.222191 7.466607 9.599696 3.510363 6.834913 30 C 5.068685 8.590565 10.641498 2.595248 7.917386 31 C 6.469992 9.720548 11.787157 1.159870 9.238577 32 H 3.327667 4.962015 5.977797 10.939022 2.141144 33 H 2.956140 2.719296 4.199481 9.354085 2.163952 34 H 3.981897 3.304716 3.917248 10.983750 2.197569 35 H 2.805748 5.332638 7.109195 9.341757 2.828501 36 H 4.067412 5.511459 6.830736 11.087157 2.770797 37 H 3.275182 6.411638 7.883461 10.193527 3.500324 38 H 3.766402 1.995262 4.085608 9.642694 1.934789 39 H 5.244088 3.549112 4.836472 11.459463 2.711753 40 H 7.577362 5.917056 5.377194 15.022876 4.726189 41 H 7.553297 5.225402 5.579000 13.927125 4.711021 42 H 6.368421 3.227688 2.152230 12.883762 3.923944 43 H 3.356289 7.348488 8.726851 7.732308 5.806784 44 H 7.160898 2.101082 2.149991 11.991537 4.924089 45 H 4.091009 8.426211 10.123726 5.633804 7.124232 46 H 2.469234 5.640051 7.810060 5.651285 4.737351 47 H 5.836280 9.794336 11.659160 3.490956 8.896549 48 H 4.854573 7.550498 9.738330 3.492779 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845165 4.491899 17 C 3.563909 3.640743 1.394828 3.624659 4.910495 18 C 3.672389 4.405046 5.888328 4.292726 2.217553 19 C 4.449003 4.387779 2.448857 4.867453 5.831145 20 C 4.741688 4.800296 2.438388 4.687046 6.166244 21 C 4.828880 2.528658 3.455453 6.032662 5.411102 22 C 3.915542 4.546477 6.180027 4.770695 2.436423 23 C 5.074821 5.075015 2.792775 5.196200 6.528078 24 C 4.939853 5.514891 7.018399 5.351127 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171122 26 C 6.159706 6.694679 8.324105 6.587906 4.722650 27 C 5.222595 5.699514 7.004521 5.437882 4.124356 28 C 7.352878 7.806963 9.420987 7.672586 5.972201 29 C 6.583864 6.969018 8.272493 6.705572 5.509123 30 C 7.536221 7.927396 9.399589 7.724835 6.301896 31 C 8.916898 9.250595 10.701081 9.038743 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864446 4.224428 3.066535 35 H 2.166711 4.187895 3.544122 1.090488 2.753590 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423016 2.715574 3.777947 3.753985 39 H 3.749007 3.882317 2.129819 3.624627 4.935216 40 H 5.163145 5.067393 3.424257 5.650330 6.474470 41 H 5.621927 5.709012 3.422469 5.387529 7.021652 42 H 4.986073 2.864564 3.751029 6.271497 5.564690 43 H 4.950588 5.417273 7.179491 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254463 7.021474 45 H 6.339194 6.913931 8.605733 6.862293 4.846736 46 H 4.577657 5.051753 6.142391 4.721040 3.722656 47 H 8.289019 8.733365 10.412805 8.629343 6.866487 48 H 7.050422 7.368164 8.507811 7.059150 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505461 4.151532 6.832459 4.226511 4.784602 22 C 6.653275 7.278618 1.367481 8.008332 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897809 7.767528 1.475717 9.251503 9.140422 25 C 4.677915 4.178467 7.308246 5.290159 4.840817 26 C 9.121719 9.132130 2.510230 10.487128 10.499422 27 C 8.069262 7.525562 2.483456 9.376080 8.903925 28 C 10.310138 10.120152 3.780601 11.668339 11.500414 29 C 9.387514 8.690668 3.763104 10.676176 10.057466 30 C 10.430798 9.924649 4.269821 11.755863 11.302146 31 C 11.778253 11.143851 5.705175 13.088339 12.510932 32 H 2.753042 3.846052 4.310334 3.981411 4.815997 33 H 4.137738 4.473028 3.612491 5.461309 5.725210 34 H 2.924303 4.162974 4.688571 4.204470 5.161132 35 H 4.570973 3.833103 4.107386 5.593191 4.990922 36 H 3.385750 3.000767 5.355821 4.171953 3.851597 37 H 4.564671 4.627193 4.322434 5.532257 5.581770 38 H 3.997831 2.877101 4.909815 5.046630 4.191059 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405905 4.636693 7.082458 4.054144 5.150414 43 H 7.570227 8.315716 2.212042 8.914958 9.572483 44 H 5.562490 4.717730 8.035622 6.057854 5.271272 45 H 9.260548 9.533793 2.740514 10.626435 10.873822 46 H 7.291205 6.553962 2.671806 8.555933 7.924038 47 H 11.250143 11.155545 4.655327 12.615968 12.533512 48 H 9.712338 8.761011 4.630356 10.947208 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794157 8.841909 0.000000 24 C 7.834521 2.538386 9.781428 0.000000 25 C 2.090525 7.713340 5.337669 8.010230 0.000000 26 C 8.959534 3.032860 11.088845 1.400356 9.212492 27 C 7.902163 3.763366 9.718284 1.400137 7.715924 28 C 9.988523 4.412962 12.186726 2.421563 10.029709 29 C 9.048584 4.946550 10.948252 2.421653 8.669380 30 C 10.029745 5.208997 12.124603 2.794298 9.784505 31 C 11.260971 6.620428 13.396128 4.229675 10.864009 32 H 4.832241 4.221902 4.843603 5.693701 5.970239 33 H 3.240223 3.838545 6.111542 4.607161 3.883934 34 H 2.645197 4.510092 5.149835 5.945730 4.135850 35 H 6.341662 4.878601 5.739963 4.914656 6.512261 36 H 6.020830 5.792181 4.341067 6.411266 6.495009 37 H 6.910527 4.658433 5.957322 5.393462 7.551777 38 H 3.706802 5.654394 5.090491 5.583105 3.187847 39 H 4.603489 7.258903 3.369686 7.386745 4.193922 40 H 4.714026 8.513586 2.161183 9.971237 6.017749 41 H 5.591631 9.418318 2.143918 9.810259 5.318382 42 H 1.080340 6.927806 4.875600 8.203954 3.149902 43 H 7.620457 1.079855 9.811901 2.943065 8.517487 44 H 3.134654 8.551719 5.900662 8.601818 1.080361 45 H 9.176186 2.746008 11.343091 2.161946 9.653923 46 H 7.212857 4.024194 8.803124 2.146125 6.907897 47 H 10.888808 5.076796 13.182740 3.404427 10.992151 48 H 9.315843 5.884822 11.089141 3.404744 8.698448 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525290 8.390099 33 H 5.748094 4.815030 6.820969 6.052668 6.952412 34 H 7.012029 6.349753 8.218316 7.659176 8.504253 35 H 6.209166 4.755845 7.159608 5.936220 7.043506 36 H 7.668908 6.417788 8.736812 7.656003 8.732620 37 H 6.493896 5.651914 7.607632 6.898552 7.785589 38 H 6.942359 5.169718 7.782340 6.244736 7.480578 39 H 8.779722 6.966944 9.660041 8.039438 9.332350 40 H 11.148918 10.203329 12.378844 11.530652 12.554989 41 H 11.191969 9.446557 12.120305 10.521563 11.816801 42 H 9.260720 8.437869 10.372136 9.642130 10.546241 43 H 2.930864 4.299471 4.259555 5.300436 5.284321 44 H 9.807634 8.157115 10.517481 8.991300 10.145438 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266312 3.314918 0.000000 34 H 9.868288 2.595271 1.778606 0.000000 35 H 8.292816 3.058508 4.276902 4.727828 0.000000 36 H 10.020023 2.493837 4.742109 4.532872 1.776047 37 H 9.104502 2.475474 4.896662 4.856704 1.774496 38 H 8.646929 4.034885 2.568283 3.478300 3.477090 39 H 10.482645 4.300055 4.508520 4.619379 3.513600 40 H 13.914145 4.513235 6.141343 4.679417 6.470435 41 H 12.962095 5.791036 6.572841 6.161507 5.545213 42 H 11.825853 4.755014 3.634097 2.541516 6.740114 43 H 6.624514 5.157613 4.669500 5.284458 5.936721 44 H 11.129599 6.907432 4.773922 5.187480 7.119732 45 H 4.583949 6.830180 6.005101 7.066093 6.642511 46 H 4.598456 5.585193 4.269239 5.814592 3.952184 47 H 2.675066 8.948872 7.736507 9.076954 8.160364 48 H 2.675714 8.056730 6.502820 8.162306 6.180770 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139682 4.681541 2.399553 0.000000 40 H 4.982732 6.188877 6.023455 4.948185 0.000000 41 H 4.513165 6.280410 4.739073 2.495002 4.297511 42 H 6.247157 7.042438 4.523536 5.259576 4.309751 43 H 6.831117 5.625388 6.642795 8.316915 9.352785 44 H 7.182429 8.308152 3.712039 4.569609 6.816143 45 H 7.950360 6.657766 7.495636 9.291909 11.200524 46 H 5.623818 5.094790 4.210689 5.939495 9.435432 47 H 9.705748 8.494647 8.828927 10.721143 13.289284 48 H 7.925052 7.345174 6.299342 8.004444 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047897 0.000000 43 H 10.461523 7.598378 0.000000 44 H 5.549833 4.165655 9.358826 0.000000 45 H 11.635806 9.355321 2.296808 10.330699 0.000000 46 H 8.422870 7.817702 4.765054 7.319307 4.294303 47 H 13.173600 11.225882 4.717131 11.490007 2.455647 48 H 10.456947 10.003121 6.316384 8.897115 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190275265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768945371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2051 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000389 -0.000003013 -0.000002056 2 9 0.000000287 -0.000001979 -0.000000450 3 9 -0.000000428 0.000001661 0.000000192 4 8 -0.000000303 0.000001518 0.000000361 5 7 -0.000000068 -0.000000695 0.000002859 6 7 0.000000013 -0.000000381 -0.000001299 7 7 0.000000174 0.000000524 0.000003342 8 7 0.000000187 -0.000000774 0.000004834 9 7 -0.000000364 0.000001737 -0.000000251 10 6 -0.000000033 0.000000110 0.000000264 11 6 0.000000087 -0.000000314 -0.000001486 12 6 0.000000176 -0.000001223 0.000001098 13 6 -0.000000134 0.000000552 0.000000094 14 6 -0.000000211 0.000000994 -0.000002719 15 6 0.000000144 -0.000001050 -0.000001582 16 6 0.000000247 -0.000000513 -0.000000006 17 6 -0.000000335 0.000002081 0.000000388 18 6 0.000000219 -0.000001223 -0.000001460 19 6 -0.000000178 -0.000000178 -0.000000224 20 6 -0.000000377 0.000002424 0.000000441 21 6 0.000000299 -0.000001505 0.000003620 22 6 0.000000478 -0.000002806 -0.000001805 23 6 0.000000065 0.000001315 0.000000358 24 6 0.000000079 -0.000000702 -0.000001258 25 6 -0.000000016 0.000000376 0.000004878 26 6 0.000000204 -0.000001463 -0.000001675 27 6 -0.000000167 0.000000815 -0.000000596 28 6 0.000000036 -0.000000902 -0.000001327 29 6 -0.000000196 0.000001413 -0.000000327 30 6 -0.000000132 0.000000612 -0.000000787 31 6 -0.000000026 0.000001279 -0.000000525 32 1 0.000000207 -0.000001271 -0.000001898 33 1 0.000000217 -0.000001240 0.000001395 34 1 0.000000314 -0.000002231 0.000000900 35 1 -0.000000339 0.000001861 -0.000002325 36 1 -0.000000287 0.000001507 -0.000002682 37 1 -0.000000151 0.000000597 -0.000003857 38 1 -0.000000127 0.000001592 0.000001655 39 1 -0.000000399 0.000002907 0.000000644 40 1 0.000000205 -0.000001080 -0.000000254 41 1 -0.000000555 0.000003610 0.000000694 42 1 0.000000384 -0.000002444 0.000003169 43 1 0.000000563 -0.000003763 -0.000001950 44 1 -0.000000142 0.000001374 0.000005620 45 1 0.000000374 -0.000002607 -0.000002112 46 1 -0.000000212 0.000001439 -0.000000343 47 1 0.000000226 -0.000001510 -0.000001660 48 1 -0.000000395 0.000002568 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 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= -1.96D-11 DEPred=-2.12D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00216 0.00294 0.00337 0.00485 0.00604 Eigenvalues --- 0.00839 0.00992 0.01207 0.01492 0.01523 Eigenvalues --- 0.01730 0.01865 0.01958 0.02091 0.02102 Eigenvalues --- 0.02151 0.02166 0.02186 0.02198 0.02208 Eigenvalues --- 0.02212 0.02212 0.02222 0.02250 0.02261 Eigenvalues --- 0.02274 0.02286 0.02287 0.02325 0.02475 Eigenvalues --- 0.02515 0.02701 0.02794 0.03491 0.03901 Eigenvalues --- 0.04945 0.05173 0.05317 0.05545 0.05618 Eigenvalues --- 0.05689 0.05948 0.06498 0.06508 0.06937 Eigenvalues --- 0.07746 0.08274 0.08377 0.09312 0.12392 Eigenvalues --- 0.14485 0.15150 0.15429 0.15888 0.15977 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16070 0.16164 0.16345 0.17091 Eigenvalues --- 0.17563 0.19567 0.20323 0.21978 0.22115 Eigenvalues --- 0.22755 0.23029 0.23310 0.23997 0.24017 Eigenvalues --- 0.24219 0.24787 0.24829 0.24975 0.25145 Eigenvalues --- 0.25370 0.25857 0.26024 0.26664 0.27391 Eigenvalues --- 0.28601 0.29088 0.29787 0.30655 0.31946 Eigenvalues --- 0.32490 0.32780 0.33395 0.34512 0.34554 Eigenvalues --- 0.34583 0.34694 0.34808 0.34906 0.35076 Eigenvalues --- 0.35479 0.35489 0.35529 0.35635 0.35652 Eigenvalues --- 0.35708 0.35734 0.36005 0.36055 0.36287 Eigenvalues --- 0.36299 0.40365 0.41648 0.42088 0.42669 Eigenvalues --- 0.42990 0.43498 0.44504 0.45881 0.46416 Eigenvalues --- 0.46782 0.46863 0.47346 0.47775 0.47796 Eigenvalues --- 0.48127 0.49110 0.49471 0.49987 0.51891 Eigenvalues --- 0.52334 0.53539 0.54908 0.56473 0.61205 Eigenvalues --- 0.64211 0.65346 1.28289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.13435532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16202751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.126226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707104 2.595522 2 9 0 -3.549906 -0.986259 1.770197 3 9 0 -6.992728 -0.953913 -1.394692 4 8 0 -0.814902 0.232493 -1.269210 5 7 0 -2.113616 2.018082 0.699682 6 7 0 1.554236 -1.055081 0.250581 7 7 0 -1.845310 2.724894 -0.422783 8 7 0 -3.653273 3.571426 0.626076 9 7 0 8.627957 0.998984 -1.668098 10 6 0 -1.513031 -0.224053 -0.137163 11 6 0 -0.879499 -1.583700 0.285860 12 6 0 -1.361794 0.816091 1.000597 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817883 -2.562546 -0.891198 15 6 0 0.487909 -1.412387 0.896637 16 6 0 -3.943215 -0.798719 0.489560 17 6 0 -3.470732 -0.253375 -1.767726 18 6 0 2.656784 -0.986618 1.076199 19 6 0 -5.286716 -0.979875 0.211878 20 6 0 -4.810249 -0.424936 -2.099535 21 6 0 -3.197519 2.528913 1.301373 22 6 0 2.414572 -1.304178 2.384057 23 6 0 -5.696303 -0.785236 -1.097864 24 6 0 3.951403 -0.574437 0.500169 25 6 0 -2.795536 3.643938 -0.420667 26 6 0 5.149798 -0.724820 1.208851 27 6 0 3.986540 -0.017658 -0.784022 28 6 0 6.354433 -0.319839 0.656982 29 6 0 5.185968 0.388806 -1.347103 30 6 0 6.375618 0.240328 -0.625639 31 6 0 7.621263 0.659682 -1.202544 32 1 0 -1.532484 -2.000846 1.057462 33 1 0 -0.306869 1.078887 1.099854 34 1 0 -1.726906 0.428186 1.950455 35 1 0 -0.157111 -2.177646 -1.668628 36 1 0 -1.813179 -2.713640 -1.315797 37 1 0 -0.436470 -3.528697 -0.552628 38 1 0 -1.008381 1.180262 -1.368681 39 1 0 -2.756863 0.021767 -2.534257 40 1 0 -5.984099 -1.260602 0.990656 41 1 0 -5.164513 -0.283297 -3.113216 42 1 0 -3.605949 2.119104 2.213719 43 1 0 3.099177 -1.311031 3.219136 44 1 0 -2.864407 4.390472 -1.198565 45 1 0 5.151000 -1.172879 2.196296 46 1 0 3.059635 0.093923 -1.333924 47 1 0 7.278047 -0.440960 1.211327 48 1 0 5.205170 0.821641 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072390 3.497856 6.084808 2.958297 0.000000 6 N 2.560200 5.325996 8.704467 3.095225 4.806158 7 N 5.961598 4.635458 6.401105 2.826702 1.353329 8 N 7.156743 4.700234 5.976133 4.774613 2.188342 9 N 9.349087 12.808724 15.744662 9.482310 11.046553 10 C 3.851478 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371221 2.391856 3.829769 12 C 3.662308 2.937445 6.370066 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855174 14 C 3.921588 4.126943 6.400776 2.820487 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249058 3.613902 3.610313 2.745546 3.617925 18 C 2.534771 6.245369 9.960897 4.363460 5.650372 19 C 6.540179 2.333433 2.343548 4.864215 4.392523 20 C 7.397005 4.108330 2.353686 4.133334 4.590836 21 C 5.939779 3.563764 5.813988 4.190263 1.340830 22 C 1.715963 6.004407 10.143911 5.112458 5.863363 23 C 7.495022 3.587925 1.340626 4.989309 4.891360 24 C 3.982237 7.619200 11.113438 5.147766 6.598895 25 C 7.097408 5.177614 6.301221 4.034959 2.088925 26 C 4.707195 8.721716 12.420623 6.529539 7.780743 27 C 4.968483 8.016249 11.036024 4.832373 6.599812 28 C 6.081088 9.988959 13.518807 7.444102 8.784962 29 C 6.286965 9.376772 12.252584 6.003410 7.754211 30 C 6.760402 10.283996 13.443598 7.219267 8.774052 31 C 8.191661 11.676530 14.704059 8.447237 10.011573 32 H 2.776256 2.367989 6.076463 3.303956 4.076457 33 H 3.337225 3.902753 7.419956 2.566504 2.075225 34 H 3.340733 2.314407 6.389765 3.352057 2.059550 35 H 4.386976 4.975538 6.949693 2.530018 5.200089 36 H 4.788843 3.939978 5.470886 3.111017 5.151854 37 H 3.828929 4.642520 7.093879 3.847500 5.928563 38 H 5.213360 4.583200 6.353565 0.972417 2.490303 39 H 6.455406 4.491476 4.493675 2.327222 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398380 42 H 5.817863 3.137377 5.825319 4.845620 2.128279 43 H 2.453021 6.812871 11.102320 6.152051 6.678612 44 H 8.044388 6.180024 6.756031 4.636189 3.129738 45 H 4.441314 8.713332 12.665436 7.041078 8.074449 46 H 4.896158 7.381626 10.107011 3.877554 5.882216 47 H 6.782586 10.856070 14.515836 8.491314 9.721728 48 H 7.107836 9.839739 12.362706 6.143024 8.015039 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975938 2.255094 0.000000 9 N 7.611704 10.687324 12.755755 0.000000 10 C 3.201418 2.981322 4.423668 10.328563 0.000000 11 C 2.490732 4.472019 5.863864 10.043900 1.558509 12 C 3.545002 2.429676 3.603195 10.341688 1.548958 13 C 4.650870 3.361916 4.202150 11.775647 1.536027 14 C 3.033654 5.406667 6.925834 10.124819 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546496 16 C 5.508611 4.201121 4.381880 12.881055 2.574649 17 C 5.474175 3.649788 4.515829 12.163742 2.547977 18 C 1.379111 6.024211 7.797127 6.865034 4.409207 19 C 6.841475 5.096213 4.853251 14.179856 3.864428 20 C 6.813721 4.639374 4.973778 13.520320 3.842253 21 C 6.043868 2.199907 1.323091 12.288219 3.533512 22 C 2.313861 6.500644 7.980023 7.767282 4.790542 23 C 7.379798 5.254226 5.111404 14.446211 4.328699 24 C 2.457585 6.733447 8.662282 5.389545 5.512622 25 C 6.438312 1.321959 1.355227 11.791864 4.084918 26 C 3.735696 7.968331 9.812819 4.831762 6.815850 27 C 2.839499 6.454654 8.557841 4.833001 5.541327 28 C 4.873155 8.813177 10.737648 3.509159 7.908023 29 C 4.222189 7.466629 9.599723 3.510362 6.834920 30 C 5.068685 8.590569 10.641506 2.595248 7.917388 31 C 6.469993 9.720553 11.787165 1.159870 9.238580 32 H 3.327666 4.962016 5.977797 10.939022 2.141144 33 H 2.956145 2.719295 4.199480 9.354093 2.163952 34 H 3.981902 3.304716 3.917248 10.983757 2.197568 35 H 2.805747 5.332639 7.109194 9.341755 2.828502 36 H 4.067412 5.511457 6.830730 11.087155 2.770796 37 H 3.275184 6.411638 7.883459 10.193527 3.500324 38 H 3.766400 1.995260 4.085605 9.642693 1.934789 39 H 5.244091 3.549105 4.836460 11.459463 2.711753 40 H 7.577363 5.917056 5.377189 15.022878 4.726188 41 H 7.553301 5.225395 5.578982 13.927126 4.711021 42 H 6.368427 3.227689 2.152230 12.883774 3.923944 43 H 3.356289 7.348485 8.726851 7.732311 5.806783 44 H 7.160898 2.101082 2.149990 11.991542 4.924087 45 H 4.091014 8.426183 10.123697 5.633805 7.124227 46 H 2.469229 5.640095 7.810106 5.651285 4.737364 47 H 5.836282 9.794314 11.659138 3.490958 8.896545 48 H 4.854570 7.550535 9.738372 3.492778 7.147298 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845163 4.491899 17 C 3.563912 3.640740 1.394828 3.624663 4.910497 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741692 4.800292 2.438388 4.687051 6.166246 21 C 4.828879 2.528658 3.455448 6.032661 5.411104 22 C 3.915542 4.546477 6.180027 4.770697 2.436423 23 C 5.074823 5.075012 2.792774 5.196203 6.528080 24 C 4.939854 5.514895 7.018400 5.351127 3.585406 25 C 5.612360 3.474525 4.081989 6.530924 6.171121 26 C 6.159709 6.694671 8.324104 6.587918 4.722652 27 C 5.222592 5.699534 7.004526 5.437869 4.124355 28 C 7.352881 7.806957 9.420987 7.672595 5.972202 29 C 6.583862 6.969036 8.272498 6.705561 5.509122 30 C 7.536221 7.927402 9.399592 7.724835 6.301897 31 C 8.916898 9.250601 10.701084 9.038743 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181561 2.622864 34 H 2.745298 1.089040 2.864444 4.224428 3.066537 35 H 2.166711 4.187897 3.544124 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423014 2.715578 3.777949 3.753983 39 H 3.749010 3.882313 2.129819 3.624632 4.935218 40 H 5.163145 5.067391 3.424257 5.650329 6.474470 41 H 5.621931 5.709008 3.422468 5.387536 7.021656 42 H 4.986073 2.864566 3.751025 6.271497 5.564693 43 H 4.950588 5.417272 7.179491 5.814163 3.496140 44 H 6.467929 4.457618 4.880125 7.254461 7.021472 45 H 6.339200 6.913913 8.605731 6.862314 4.846740 46 H 4.577652 5.051787 6.142400 4.721014 3.722653 47 H 8.289023 8.733352 10.412803 8.629357 6.866489 48 H 7.050418 7.368190 8.507818 7.059132 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794999 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505458 4.151522 6.832461 4.226505 4.784590 22 C 6.653274 7.278619 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897810 7.767530 1.475717 9.251505 9.140424 25 C 4.677914 4.178458 7.308246 5.290155 4.840806 26 C 9.121717 9.132131 2.510230 10.487128 10.499424 27 C 8.069267 7.525566 2.483457 9.376085 8.903929 28 C 10.310136 10.120153 3.780601 11.668339 11.500416 29 C 9.387519 8.690672 3.763104 10.676180 10.057469 30 C 10.430800 9.924652 4.269821 11.755866 11.302148 31 C 11.778255 11.143853 5.705175 13.088341 12.510935 32 H 2.753043 3.846056 4.310333 3.981414 4.816001 33 H 4.137737 4.473026 3.612493 5.461308 5.725208 34 H 2.924300 4.162970 4.688574 4.204466 5.161128 35 H 4.570973 3.833109 4.107387 5.593193 4.990928 36 H 3.385748 3.000770 5.355822 4.171953 3.851602 37 H 4.564669 4.627196 4.322437 5.532256 5.581774 38 H 3.997834 2.877104 4.909812 5.046634 4.191063 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163362 8.900480 3.399471 1.083103 42 H 3.405901 4.636684 7.082463 4.054136 5.150402 43 H 7.570227 8.315716 2.212043 8.914958 9.572484 44 H 5.562490 4.717721 8.035621 6.057851 5.271262 45 H 9.260544 9.533793 2.740515 10.626433 10.873824 46 H 7.291214 6.553968 2.671807 8.555941 7.924042 47 H 11.250140 11.155545 4.655327 12.615966 12.533513 48 H 9.712345 8.761016 4.630357 10.947214 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794147 8.841910 0.000000 24 C 7.834526 2.538386 9.781430 0.000000 25 C 2.090524 7.713337 5.337661 8.010232 0.000000 26 C 8.959523 3.032858 11.088845 1.400356 9.212477 27 C 7.902190 3.763369 9.718288 1.400137 7.715949 28 C 9.988515 4.412961 12.186727 2.421563 10.029696 29 C 9.048609 4.946553 10.948256 2.421653 8.669405 30 C 10.029753 5.208998 12.124605 2.794299 9.784511 31 C 11.260980 6.620430 13.396130 4.229676 10.864015 32 H 4.832241 4.221901 4.843606 5.693700 5.970239 33 H 3.240223 3.838544 6.111539 4.607166 3.883933 34 H 2.645197 4.510093 5.149830 5.945736 4.135850 35 H 6.341662 4.878602 5.739967 4.914656 6.512260 36 H 6.020825 5.792183 4.341069 6.411266 6.495004 37 H 6.910525 4.658438 5.957323 5.393464 7.551775 38 H 3.706801 5.654388 5.090494 5.583102 3.187844 39 H 4.603479 7.258904 3.369686 7.386747 4.193911 40 H 4.714021 8.513585 2.161183 9.971238 6.017747 41 H 5.591617 9.418320 2.143918 9.810262 5.318369 42 H 1.080340 6.927810 4.875587 8.203961 3.149902 43 H 7.620458 1.079855 9.811902 2.943066 8.517484 44 H 3.134654 8.551716 5.900655 8.601819 1.080361 45 H 9.176160 2.746003 11.343091 2.161946 9.653894 46 H 7.212901 4.024199 8.803129 2.146125 6.907943 47 H 10.888789 5.076793 13.182740 3.404427 10.992128 48 H 9.315881 5.884825 11.089145 3.404744 8.698489 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146846 8.074009 7.525288 8.390099 33 H 5.748083 4.815055 6.820962 6.052691 6.952420 34 H 7.012023 6.349772 8.218312 7.659194 8.504260 35 H 6.209177 4.755830 7.159617 5.936206 7.043505 36 H 7.668919 6.417776 8.736821 7.655992 8.732619 37 H 6.493915 5.651898 7.607647 6.898538 7.785590 38 H 6.942348 5.169727 7.782330 6.244744 7.480577 39 H 8.779723 6.966947 9.660042 8.039441 9.332352 40 H 11.148916 10.203334 12.378843 11.530657 12.554991 41 H 11.191972 9.446559 12.120308 10.521565 11.816804 42 H 9.260711 8.437896 10.372130 9.642156 10.546252 43 H 2.930859 4.299477 4.259553 5.300441 5.284324 44 H 9.807617 8.157140 10.517467 8.991325 10.145442 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266320 3.314918 0.000000 34 H 9.868296 2.595271 1.778606 0.000000 35 H 8.292814 3.058508 4.276905 4.727829 0.000000 36 H 10.020022 2.493837 4.742109 4.532870 1.776047 37 H 9.104503 2.475473 4.896664 4.856704 1.774496 38 H 8.646929 4.034885 2.568280 3.478298 3.477093 39 H 10.482647 4.300059 4.508518 4.619375 3.513607 40 H 13.914147 4.513236 6.141341 4.679413 6.470436 41 H 12.962097 5.791041 6.572838 6.161502 5.545220 42 H 11.825864 4.755015 3.634099 2.541518 6.740115 43 H 6.624517 5.157612 4.669499 5.284459 5.936722 44 H 11.129604 6.907432 4.773921 5.187480 7.119732 45 H 4.583949 6.830185 6.005078 7.066076 6.642532 46 H 4.598456 5.585189 4.269283 5.814624 3.952152 47 H 2.675067 8.948875 7.736492 9.076943 8.160379 48 H 2.675714 8.056726 6.502853 8.162332 6.180748 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813245 0.000000 39 H 3.139686 4.681546 2.399555 0.000000 40 H 4.982731 6.188874 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247153 7.042438 4.523535 5.259567 4.309744 43 H 6.831118 5.625393 6.642789 8.316916 9.352784 44 H 7.182424 8.308150 3.712037 4.569598 6.816142 45 H 7.950379 6.657798 7.495619 9.291910 11.200521 46 H 5.623794 5.094757 4.210712 5.939499 9.435440 47 H 9.705762 8.494670 8.828912 10.721144 13.289282 48 H 7.925033 7.345150 6.299358 8.004447 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047883 0.000000 43 H 10.461525 7.598382 0.000000 44 H 5.549819 4.165655 9.358823 0.000000 45 H 11.635810 9.355298 2.296794 10.330668 0.000000 46 H 8.422873 7.817745 4.765062 7.319353 4.294304 47 H 13.173603 11.225866 4.717125 11.489982 2.455646 48 H 10.456949 10.003159 6.316391 8.897158 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190578622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769248670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3352 2937. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000002990 -0.000001900 2 9 0.000000297 -0.000002013 -0.000000353 3 9 -0.000000258 0.000001659 0.000000231 4 8 -0.000000203 0.000001407 0.000000563 5 7 0.000000190 -0.000000749 0.000002907 6 7 0.000000181 -0.000000244 -0.000001497 7 7 -0.000000235 0.000000309 0.000003794 8 7 0.000000101 -0.000000551 0.000004814 9 7 -0.000000239 0.000001756 -0.000000274 10 6 -0.000000110 0.000000174 0.000000045 11 6 -0.000000023 -0.000000366 -0.000001619 12 6 0.000000135 -0.000001049 0.000001305 13 6 -0.000000123 0.000000485 0.000000225 14 6 -0.000000202 0.000001046 -0.000002618 15 6 0.000000002 -0.000001140 -0.000001554 16 6 0.000000150 -0.000000478 -0.000000370 17 6 -0.000000231 0.000002008 0.000000524 18 6 0.000000308 -0.000001341 -0.000001333 19 6 0.000000074 -0.000000210 0.000000005 20 6 -0.000000294 0.000002477 0.000000403 21 6 0.000000489 -0.000001683 0.000003423 22 6 0.000000324 -0.000002764 -0.000001959 23 6 -0.000000297 0.000001299 0.000000241 24 6 0.000000001 -0.000000638 -0.000001290 25 6 0.000000025 0.000000693 0.000004577 26 6 0.000000129 -0.000001491 -0.000001642 27 6 -0.000000087 0.000000758 -0.000000509 28 6 0.000000204 -0.000000890 -0.000001390 29 6 -0.000000338 0.000001493 -0.000000437 30 6 -0.000000185 0.000000529 -0.000000627 31 6 -0.000000119 0.000001273 -0.000000535 32 1 0.000000161 -0.000001195 -0.000001922 33 1 0.000000223 -0.000001304 0.000001394 34 1 0.000000398 -0.000002225 0.000000894 35 1 -0.000000306 0.000001887 -0.000002392 36 1 -0.000000255 0.000001506 -0.000002678 37 1 -0.000000129 0.000000599 -0.000003850 38 1 -0.000000221 0.000001493 0.000001631 39 1 -0.000000475 0.000002898 0.000000604 40 1 0.000000142 -0.000001062 -0.000000287 41 1 -0.000000549 0.000003593 0.000000676 42 1 0.000000466 -0.000002509 0.000003151 43 1 0.000000512 -0.000003760 -0.000001956 44 1 -0.000000160 0.000001404 0.000005628 45 1 0.000000399 -0.000002655 -0.000002171 46 1 -0.000000222 0.000001507 -0.000000319 47 1 0.000000212 -0.000001559 -0.000001707 48 1 -0.000000384 0.000002612 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000065 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= 2.73D-11 DEPred=-6.13D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00205 0.00298 0.00380 0.00483 0.00605 Eigenvalues --- 0.00839 0.01005 0.01180 0.01498 0.01521 Eigenvalues --- 0.01721 0.01862 0.01957 0.02092 0.02103 Eigenvalues --- 0.02151 0.02166 0.02185 0.02197 0.02208 Eigenvalues --- 0.02212 0.02214 0.02221 0.02250 0.02260 Eigenvalues --- 0.02275 0.02286 0.02291 0.02325 0.02472 Eigenvalues --- 0.02516 0.02692 0.02801 0.03615 0.03903 Eigenvalues --- 0.04946 0.05143 0.05331 0.05569 0.05618 Eigenvalues --- 0.05690 0.05951 0.06511 0.06521 0.06873 Eigenvalues --- 0.07739 0.08247 0.08290 0.09319 0.12374 Eigenvalues --- 0.14546 0.14874 0.15388 0.15897 0.15977 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16027 0.16076 0.16163 0.16349 0.17077 Eigenvalues --- 0.17503 0.19468 0.20390 0.21979 0.22185 Eigenvalues --- 0.22758 0.23118 0.23316 0.23954 0.24070 Eigenvalues --- 0.24230 0.24785 0.24818 0.24980 0.25153 Eigenvalues --- 0.25352 0.25859 0.26037 0.26667 0.27463 Eigenvalues --- 0.28593 0.29138 0.29755 0.30390 0.31952 Eigenvalues --- 0.32505 0.32703 0.33524 0.34489 0.34523 Eigenvalues --- 0.34556 0.34676 0.34726 0.34899 0.35084 Eigenvalues --- 0.35475 0.35488 0.35528 0.35636 0.35654 Eigenvalues --- 0.35711 0.35734 0.35998 0.36050 0.36289 Eigenvalues --- 0.36324 0.40391 0.41585 0.42077 0.42660 Eigenvalues --- 0.42952 0.43482 0.44546 0.45872 0.46500 Eigenvalues --- 0.46793 0.46820 0.47337 0.47783 0.47852 Eigenvalues --- 0.48141 0.49307 0.49461 0.50006 0.51884 Eigenvalues --- 0.52339 0.53528 0.54996 0.56424 0.61144 Eigenvalues --- 0.63984 0.65497 1.28178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.08070685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04914032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53341 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.723896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707107 2.595530 2 9 0 -3.549907 -0.986206 1.770211 3 9 0 -6.992725 -0.953937 -1.394684 4 8 0 -0.814899 0.232479 -1.269218 5 7 0 -2.113601 2.018093 0.699664 6 7 0 1.554231 -1.055078 0.250586 7 7 0 -1.845307 2.724894 -0.422811 8 7 0 -3.653271 3.571426 0.626047 9 7 0 8.627950 0.999004 -1.668082 10 6 0 -1.513028 -0.224052 -0.137166 11 6 0 -0.879503 -1.583698 0.285869 12 6 0 -1.361779 0.816104 1.000584 13 6 0 -2.998511 -0.432730 -0.467575 14 6 0 -0.817888 -2.562556 -0.891178 15 6 0 0.487906 -1.412386 0.896646 16 6 0 -3.943214 -0.798695 0.489569 17 6 0 -3.470728 -0.253407 -1.767729 18 6 0 2.656781 -0.986620 1.076203 19 6 0 -5.286715 -0.979858 0.211890 20 6 0 -4.810244 -0.424975 -2.099537 21 6 0 -3.197506 2.528923 1.301353 22 6 0 2.414572 -1.304182 2.384061 23 6 0 -5.696300 -0.785251 -1.097858 24 6 0 3.951398 -0.574435 0.500174 25 6 0 -2.795540 3.643931 -0.420702 26 6 0 5.149806 -0.724914 1.208815 27 6 0 3.986520 -0.017556 -0.783974 28 6 0 6.354441 -0.319927 0.656947 29 6 0 5.185946 0.388916 -1.347053 30 6 0 6.375610 0.240341 -0.625630 31 6 0 7.621255 0.659700 -1.202532 32 1 0 -1.532492 -2.000831 1.057474 33 1 0 -0.306852 1.078896 1.099824 34 1 0 -1.726880 0.428209 1.950450 35 1 0 -0.157115 -2.177664 -1.668612 36 1 0 -1.813184 -2.713652 -1.315776 37 1 0 -0.436477 -3.528703 -0.552597 38 1 0 -1.008391 1.180244 -1.368709 39 1 0 -2.756858 0.021716 -2.534267 40 1 0 -5.984100 -1.260566 0.990672 41 1 0 -5.164506 -0.283362 -3.113222 42 1 0 -3.605925 2.119119 2.213706 43 1 0 3.099180 -1.311031 3.219138 44 1 0 -2.864419 4.390456 -1.198608 45 1 0 5.151017 -1.173057 2.196220 46 1 0 3.059604 0.094097 -1.333844 47 1 0 7.278065 -0.441124 1.211257 48 1 0 5.205138 0.821828 -2.340753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602034 4.266566 6.291967 0.000000 5 N 5.072402 3.497836 6.084826 2.958300 0.000000 6 N 2.560202 5.325995 8.704458 3.095220 4.806146 7 N 5.961616 4.635435 6.401112 2.826708 1.353328 8 N 7.156754 4.700191 5.976137 4.774615 2.188343 9 N 9.349083 12.808712 15.744656 9.482302 11.046523 10 C 3.851485 2.892722 5.669317 1.406182 2.467425 11 C 2.835115 3.113089 6.371211 2.391855 3.829768 12 C 3.662319 2.937438 6.370078 2.406594 1.449333 13 C 5.013321 2.370244 4.133392 2.419359 2.855179 14 C 3.921581 4.126959 6.400764 2.820486 5.019162 15 C 1.745602 4.153152 7.837104 3.015601 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365400 17 C 6.249057 3.613901 3.610313 2.745547 3.617946 18 C 2.534771 6.245368 9.960889 4.363458 5.650365 19 C 6.540179 2.333433 2.343548 4.864214 4.392526 20 C 7.397002 4.108330 2.353686 4.133335 4.590860 21 C 5.939786 3.563726 5.814001 4.190263 1.340831 22 C 1.715962 6.004409 10.143905 5.112461 5.863365 23 C 7.495020 3.587925 1.340625 4.989310 4.891376 24 C 3.982235 7.619194 11.113430 5.147762 6.598880 25 C 7.097425 5.177580 6.301222 4.034963 2.088926 26 C 4.707195 8.721723 12.420616 6.529545 7.780772 27 C 4.968478 8.016225 11.036013 4.832350 6.599737 28 C 6.081088 9.988963 13.518801 7.444105 8.784981 29 C 6.286961 9.376749 12.252573 6.003389 7.754138 30 C 6.760399 10.283985 13.443590 7.219258 8.774024 31 C 8.191657 11.676517 14.704052 8.447227 10.011543 32 H 2.776259 2.367999 6.076447 3.303954 4.076452 33 H 3.337247 3.902751 7.419965 2.566495 2.075226 34 H 3.340733 2.314408 6.389787 3.352057 2.059551 35 H 4.386970 4.975551 6.949683 2.530017 5.200091 36 H 4.788837 3.939999 5.470874 3.111018 5.151860 37 H 3.828913 4.642540 7.093865 3.847498 5.928562 38 H 5.213381 4.583189 6.353555 0.972417 2.490311 39 H 6.455405 4.491476 4.493675 2.327225 3.854557 40 H 6.946831 2.570652 2.607924 5.835831 5.080851 41 H 8.349682 5.191226 2.597196 4.752423 5.398409 42 H 5.817859 3.137334 5.825338 4.845617 2.128277 43 H 2.453021 6.812874 11.102315 6.152055 6.678615 44 H 8.044407 6.179989 6.756026 4.636193 3.129739 45 H 4.441317 8.713350 12.665428 7.041090 8.074515 46 H 4.896150 7.381588 10.106997 3.877512 5.882089 47 H 6.782588 10.856082 14.515830 8.491323 9.721772 48 H 7.107830 9.839706 12.362695 6.142993 8.014931 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687306 12.755734 0.000000 10 C 3.201411 2.981322 4.423662 10.328553 0.000000 11 C 2.490732 4.472021 5.863856 10.043901 1.558509 12 C 3.544987 2.429677 3.603195 10.341659 1.548959 13 C 4.650863 3.361915 4.202140 11.775639 1.536026 14 C 3.033655 5.406670 6.925828 10.124828 2.553498 15 C 1.296962 4.929699 6.485441 8.868649 2.546496 16 C 5.508607 4.201110 4.381854 12.881046 2.574649 17 C 5.474165 3.649804 4.515842 12.163736 2.547977 18 C 1.379111 6.024216 7.797126 6.865032 4.409205 19 C 6.841469 5.096206 4.853231 14.179848 3.864427 20 C 6.813710 4.639390 4.973793 13.520316 3.842252 21 C 6.043854 2.199906 1.323092 12.288189 3.533507 22 C 2.313862 6.500658 7.980030 7.767277 4.790544 23 C 7.379791 5.254232 5.111405 14.446206 4.328700 24 C 2.457585 6.733444 8.662274 5.389543 5.512615 25 C 6.438309 1.321959 1.355228 11.791850 4.084914 26 C 3.735689 7.968375 9.812865 4.831760 6.815856 27 C 2.839507 6.454586 8.557766 4.833002 5.541303 28 C 4.873150 8.813210 10.737685 3.509157 7.908026 29 C 4.222194 7.466562 9.599648 3.510364 6.834897 30 C 5.068684 8.590554 10.641488 2.595248 7.917377 31 C 6.469992 9.720534 11.787144 1.159870 9.238568 32 H 3.327668 4.962013 5.977782 10.939024 2.141142 33 H 2.956126 2.719296 4.199487 9.354056 2.163950 34 H 3.981880 3.304716 3.917248 10.983719 2.197571 35 H 2.805748 5.332644 7.109191 9.341766 2.828503 36 H 4.067413 5.511461 6.830725 11.087165 2.770799 37 H 3.275186 6.411640 7.883451 10.193540 3.500324 38 H 3.766405 1.995269 4.085608 9.642693 1.934787 39 H 5.244080 3.549133 4.836485 11.459460 2.711753 40 H 7.577360 5.917045 5.377161 15.022870 4.726189 41 H 7.553289 5.225418 5.579011 13.927122 4.711021 42 H 6.368405 3.227686 2.152231 12.883735 3.923935 43 H 3.356289 7.348498 8.726860 7.732301 5.806786 44 H 7.160898 2.101082 2.149991 11.991534 4.924083 45 H 4.091000 8.426263 10.123786 5.633803 7.124241 46 H 2.469245 5.639967 7.809973 5.651287 4.737322 47 H 5.836275 9.794374 11.659207 3.490953 8.896554 48 H 4.854579 7.550426 9.738254 3.492781 7.147266 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526381 2.528629 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897983 3.869874 2.494855 0.000000 16 C 3.169235 3.087477 1.393743 3.845170 4.491899 17 C 3.563901 3.640751 1.394828 3.624648 4.910489 18 C 3.672388 4.405038 5.888325 4.292725 2.217552 19 C 4.449001 4.387783 2.448857 4.867454 5.831142 20 C 4.741680 4.800306 2.438388 4.687034 6.166237 21 C 4.828871 2.528657 3.455444 6.032655 5.411096 22 C 3.915542 4.546477 6.180026 4.770691 2.436423 23 C 5.074816 5.075024 2.792775 5.196194 6.528074 24 C 4.939853 5.514877 7.018394 5.351128 3.585405 25 C 5.612357 3.474526 4.081980 6.530921 6.171123 26 C 6.159701 6.694688 8.324105 6.587888 4.722646 27 C 5.222600 5.699469 7.004509 5.437909 4.124359 28 C 7.352874 7.806965 9.420986 7.672573 5.972198 29 C 6.583868 6.968974 8.272480 6.705597 5.509125 30 C 7.536220 7.927374 9.399582 7.724840 6.301895 31 C 8.916897 9.250572 10.701074 9.038750 7.719116 32 H 1.093512 2.822676 2.633235 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181557 2.622862 34 H 2.745295 1.089039 2.864456 4.224428 3.066524 35 H 2.166711 4.187895 3.544124 1.090489 2.753588 36 H 2.171135 4.245994 2.706853 1.092579 3.447191 37 H 2.163872 4.705943 4.019490 1.092498 2.726460 38 H 3.223913 2.423021 2.715567 3.777946 3.753993 39 H 3.748998 3.882327 2.129820 3.624611 4.935210 40 H 5.163145 5.067396 3.424257 5.650335 6.474469 41 H 5.621916 5.709023 3.422469 5.387512 7.021644 42 H 4.986059 2.864560 3.751020 6.271486 5.564677 43 H 4.950588 5.417272 7.179491 5.814157 3.496140 44 H 6.467927 4.457618 4.880113 7.254458 7.021477 45 H 6.339183 6.913959 8.605736 6.862256 4.846729 46 H 4.577667 5.051681 6.142372 4.721091 3.722661 47 H 8.289013 8.733379 10.412807 8.629320 6.866483 48 H 7.050430 7.368104 8.507794 7.059190 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794992 0.000000 19 C 1.383806 2.782881 7.990383 0.000000 20 C 2.755880 1.390624 8.133710 2.424378 0.000000 21 C 3.505441 4.151538 6.832453 4.226496 4.784610 22 C 6.653275 7.278616 1.367481 8.008329 8.548311 23 C 2.365040 2.384272 8.633716 1.386027 1.385010 24 C 7.897804 7.767522 1.475717 9.251498 9.140417 25 C 4.677892 4.178469 7.308251 5.290137 4.840818 26 C 9.121721 9.132127 2.510229 10.487127 10.499417 27 C 8.069249 7.525553 2.483455 9.376069 8.903918 28 C 10.310138 10.120149 3.780601 11.668337 11.500410 29 C 9.387501 8.690659 3.763103 10.676164 10.057459 30 C 10.430791 9.924643 4.269819 11.755856 11.302140 31 C 11.778245 11.143846 5.705173 13.088331 12.510927 32 H 2.753040 3.846040 4.310334 3.981406 4.815984 33 H 4.137740 4.473031 3.612483 5.461313 5.725215 34 H 2.924313 4.162987 4.688553 4.204483 5.161149 35 H 4.570979 3.833096 4.107384 5.593194 4.990914 36 H 3.385759 3.000753 5.355819 4.171956 3.851583 37 H 4.564676 4.627180 4.322432 5.532257 5.581756 38 H 3.997823 2.877095 4.909824 5.046622 4.191053 39 H 3.350239 1.082997 6.584810 3.865838 2.145907 40 H 2.151660 3.865253 8.645646 1.082425 3.409624 41 H 3.838909 2.163361 8.900471 3.399471 1.083103 42 H 3.405884 4.636699 7.082445 4.054132 5.150424 43 H 7.570228 8.315714 2.212042 8.914956 9.572480 44 H 5.562465 4.717729 8.035631 6.057829 5.271270 45 H 9.260554 9.533790 2.740513 10.626436 10.873816 46 H 7.291185 6.553950 2.671805 8.555917 7.924029 47 H 11.250147 11.155543 4.655327 12.615969 12.533508 48 H 9.712320 8.761001 4.630356 10.947193 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794157 8.841906 0.000000 24 C 7.834510 2.538384 9.781423 0.000000 25 C 2.090524 7.713351 5.337659 8.010231 0.000000 26 C 8.959556 3.032864 11.088842 1.400356 9.212528 27 C 7.902112 3.763359 9.718276 1.400137 7.715879 28 C 9.988538 4.412964 12.186723 2.421563 10.029738 29 C 9.048533 4.946545 10.948244 2.421653 8.669335 30 C 10.029726 5.208993 12.124597 2.794297 9.784498 31 C 11.260951 6.620425 13.396123 4.229674 10.864000 32 H 4.832227 4.221903 4.843593 5.693702 5.970229 33 H 3.240227 3.838551 6.111547 4.607144 3.883938 34 H 2.645197 4.510080 5.149851 5.945707 4.135851 35 H 6.341658 4.878596 5.739960 4.914657 6.512260 36 H 6.020823 5.792178 4.341061 6.411267 6.495002 37 H 6.910517 4.658426 5.957313 5.393466 7.551772 38 H 3.706803 5.654407 5.090484 5.583111 3.187848 39 H 4.603503 7.258901 3.369686 7.386740 4.193936 40 H 4.714006 8.513585 2.161183 9.971233 6.017722 41 H 5.591646 9.418313 2.143919 9.810253 5.318393 42 H 1.080340 6.927799 4.875602 8.203936 3.149902 43 H 7.620459 1.079855 9.811899 2.943062 8.517500 44 H 3.134654 8.551734 5.900648 8.601823 1.080361 45 H 9.176235 2.746017 11.343088 2.161945 9.653985 46 H 7.212771 4.024185 8.803113 2.146125 6.907812 47 H 10.888842 5.076800 13.182738 3.404427 10.992201 48 H 9.315768 5.884815 11.089132 3.404744 8.698374 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385965 2.425666 0.000000 30 C 2.408215 2.408180 1.399769 1.399223 0.000000 31 C 3.720189 3.720908 2.454007 2.454575 1.435378 32 H 6.804703 6.146853 8.074006 7.525294 8.390099 33 H 5.748107 4.814971 6.820972 6.052612 6.952385 34 H 7.012027 6.349702 8.218309 7.659128 8.504223 35 H 6.209145 4.755877 7.159593 5.936248 7.043511 36 H 7.668891 6.417813 8.736799 7.656026 8.732624 37 H 6.493871 5.651955 7.607615 6.898590 7.785599 38 H 6.942380 5.169698 7.782357 6.244716 7.480577 39 H 8.779719 6.966938 9.660038 8.039431 9.332345 40 H 11.148918 10.203319 12.378843 11.530641 12.554982 41 H 11.191962 9.446551 12.120299 10.521558 11.816795 42 H 9.260733 8.437813 10.372142 9.642075 10.546216 43 H 2.930871 4.299460 4.259558 5.300426 5.284316 44 H 9.807676 8.157074 10.517517 8.991259 10.145436 45 H 1.084345 3.401881 2.132000 3.872437 3.385286 46 H 3.391878 1.083511 3.871771 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407474 2.157076 48 H 3.872325 2.147826 3.407449 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266283 3.314922 0.000000 34 H 9.868257 2.595270 1.778605 0.000000 35 H 8.292822 3.058509 4.276896 4.727827 0.000000 36 H 10.020028 2.493837 4.742108 4.532878 1.776047 37 H 9.104514 2.475474 4.896659 4.856701 1.774497 38 H 8.646927 4.034883 2.568284 3.478304 3.477090 39 H 10.482641 4.300043 4.508523 4.619392 3.513587 40 H 13.914138 4.513233 6.141347 4.679429 6.470441 41 H 12.962090 5.791021 6.572846 6.161524 5.545200 42 H 11.825826 4.754996 3.634100 2.541514 6.740106 43 H 6.624508 5.157615 4.669507 5.284446 5.936716 44 H 11.129596 6.907422 4.773926 5.187481 7.119733 45 H 4.583949 6.830172 6.005140 7.066111 6.642472 46 H 4.598456 5.585201 4.269145 5.814520 3.952247 47 H 2.675065 8.948868 7.736526 9.076958 8.160338 48 H 2.675715 8.056737 6.502744 8.162244 6.180816 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139662 4.681523 2.399552 0.000000 40 H 4.982740 6.188881 6.023447 4.948184 0.000000 41 H 4.513145 6.280390 4.739068 2.495001 4.297511 42 H 6.247147 7.042424 4.523535 5.259588 4.309733 43 H 6.831113 5.625381 6.642810 8.316914 9.352784 44 H 7.182421 8.308147 3.712040 4.569622 6.816113 45 H 7.950324 6.657714 7.495669 9.291904 11.200528 46 H 5.623865 5.094861 4.210643 5.939486 9.435416 47 H 9.705725 8.494615 8.828952 10.721140 13.289287 48 H 7.925090 7.345233 6.299307 8.004437 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047913 0.000000 43 H 10.461519 7.598372 0.000000 44 H 5.549840 4.165656 9.358843 0.000000 45 H 11.635796 9.355361 2.296831 10.330767 0.000000 46 H 8.422865 7.817615 4.765038 7.319224 4.294303 47 H 13.173594 11.225907 4.717139 11.490065 2.455649 48 H 10.456944 10.003044 6.316370 8.897041 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199099905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777769381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2764 1525. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1349 251. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 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 0.000000089 -0.000002927 -0.000002342 2 9 0.000000219 -0.000001982 -0.000000376 3 9 -0.000000816 0.000001671 0.000000058 4 8 -0.000000488 0.000001593 0.000000142 5 7 -0.000000949 -0.000000460 0.000002813 6 7 -0.000000432 -0.000000628 -0.000000775 7 7 0.000000389 0.000000348 0.000002828 8 7 0.000000472 -0.000001049 0.000004672 9 7 -0.000000824 0.000001623 -0.000000111 10 6 0.000000114 -0.000000079 0.000000707 11 6 0.000000257 -0.000000126 -0.000001379 12 6 0.000000412 -0.000001287 0.000000657 13 6 -0.000000292 0.000000592 -0.000000060 14 6 -0.000000243 0.000000911 -0.000002824 15 6 0.000000523 -0.000000953 -0.000001739 16 6 0.000000772 -0.000000446 0.000000260 17 6 -0.000000433 0.000002270 0.000000280 18 6 0.000000164 -0.000000900 -0.000001487 19 6 -0.000000911 -0.000000138 -0.000000791 20 6 -0.000000478 0.000002326 0.000000450 21 6 0.000000644 -0.000001596 0.000003780 22 6 0.000000708 -0.000003018 -0.000001673 23 6 0.000000833 0.000001301 0.000000787 24 6 0.000000268 -0.000000884 -0.000001285 25 6 0.000000016 0.000000374 0.000005395 26 6 0.000000273 -0.000001261 -0.000001908 27 6 -0.000000268 0.000000877 -0.000000699 28 6 -0.000000401 -0.000000940 -0.000001418 29 6 0.000000046 0.000001244 0.000000010 30 6 -0.000000152 0.000000666 -0.000000887 31 6 0.000000593 0.000001442 -0.000000705 32 1 0.000000317 -0.000001444 -0.000001796 33 1 0.000000230 -0.000001173 0.000001468 34 1 0.000000154 -0.000002244 0.000000847 35 1 -0.000000384 0.000001840 -0.000002212 36 1 -0.000000368 0.000001480 -0.000002724 37 1 -0.000000143 0.000000575 -0.000003928 38 1 0.000000044 0.000001811 0.000001670 39 1 -0.000000326 0.000002902 0.000000692 40 1 0.000000360 -0.000001093 -0.000000185 41 1 -0.000000572 0.000003624 0.000000759 42 1 0.000000114 -0.000002313 0.000003217 43 1 0.000000669 -0.000003761 -0.000001944 44 1 -0.000000175 0.000001369 0.000005620 45 1 0.000000342 -0.000002644 -0.000001947 46 1 -0.000000235 0.000001408 -0.000000359 47 1 0.000000273 -0.000001489 -0.000001619 48 1 -0.000000401 0.000002590 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000161 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -1.46D-11 DEPred=-4.72D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00178 0.00289 0.00352 0.00482 0.00601 Eigenvalues --- 0.00840 0.00994 0.01195 0.01490 0.01527 Eigenvalues --- 0.01729 0.01866 0.01957 0.02089 0.02102 Eigenvalues --- 0.02151 0.02166 0.02182 0.02199 0.02208 Eigenvalues --- 0.02212 0.02213 0.02222 0.02250 0.02262 Eigenvalues --- 0.02275 0.02286 0.02293 0.02324 0.02475 Eigenvalues --- 0.02517 0.02699 0.02799 0.03537 0.03909 Eigenvalues --- 0.04948 0.05175 0.05297 0.05536 0.05618 Eigenvalues --- 0.05688 0.05953 0.06496 0.06516 0.06902 Eigenvalues --- 0.07761 0.08278 0.08410 0.09319 0.12376 Eigenvalues --- 0.14409 0.15154 0.15456 0.15905 0.15977 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16007 Eigenvalues --- 0.16025 0.16074 0.16164 0.16343 0.17079 Eigenvalues --- 0.17565 0.19510 0.20341 0.21959 0.22054 Eigenvalues --- 0.22770 0.22961 0.23309 0.23988 0.24028 Eigenvalues --- 0.24248 0.24789 0.24829 0.24986 0.25171 Eigenvalues --- 0.25328 0.25868 0.26035 0.26678 0.27370 Eigenvalues --- 0.28602 0.29083 0.29746 0.30739 0.31964 Eigenvalues --- 0.32515 0.32842 0.33105 0.34510 0.34552 Eigenvalues --- 0.34596 0.34692 0.34841 0.34904 0.35072 Eigenvalues --- 0.35480 0.35488 0.35527 0.35640 0.35657 Eigenvalues --- 0.35709 0.35734 0.36006 0.36060 0.36238 Eigenvalues --- 0.36345 0.40301 0.41732 0.42054 0.42675 Eigenvalues --- 0.43053 0.43477 0.44473 0.45873 0.46398 Eigenvalues --- 0.46758 0.46922 0.47363 0.47794 0.47802 Eigenvalues --- 0.48120 0.48987 0.49483 0.50002 0.51968 Eigenvalues --- 0.52327 0.53516 0.54933 0.56457 0.61183 Eigenvalues --- 0.64196 0.65303 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.80914673D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49128 0.50872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53341 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 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-0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 -0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 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 0.000027 0.000004 NO Predicted change in Energy=-5.949745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707114 2.595524 2 9 0 -3.549905 -0.986239 1.770205 3 9 0 -6.992732 -0.953920 -1.394679 4 8 0 -0.814903 0.232478 -1.269219 5 7 0 -2.113606 2.018085 0.699664 6 7 0 1.554232 -1.055081 0.250583 7 7 0 -1.845304 2.724887 -0.422808 8 7 0 -3.653253 3.571439 0.626058 9 7 0 8.627949 0.999011 -1.668083 10 6 0 -1.513031 -0.224058 -0.137167 11 6 0 -0.879502 -1.583704 0.285863 12 6 0 -1.361787 0.816094 1.000585 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817887 -2.562557 -0.891188 15 6 0 0.487907 -1.412391 0.896640 16 6 0 -3.943215 -0.798710 0.489567 17 6 0 -3.470735 -0.253392 -1.767725 18 6 0 2.656782 -0.986622 1.076201 19 6 0 -5.286717 -0.979868 0.211889 20 6 0 -4.810252 -0.424954 -2.099531 21 6 0 -3.197501 2.528928 1.301359 22 6 0 2.414572 -1.304188 2.384058 23 6 0 -5.696305 -0.785242 -1.097855 24 6 0 3.951399 -0.574436 0.500172 25 6 0 -2.795524 3.643938 -0.420692 26 6 0 5.149801 -0.724869 1.208833 27 6 0 3.986528 -0.017601 -0.783995 28 6 0 6.354435 -0.319881 0.656966 29 6 0 5.185955 0.388871 -1.347073 30 6 0 6.375612 0.240343 -0.625631 31 6 0 7.621256 0.659704 -1.202532 32 1 0 -1.532487 -2.000844 1.057468 33 1 0 -0.306861 1.078886 1.099836 34 1 0 -1.726897 0.428197 1.950447 35 1 0 -0.157116 -2.177661 -1.668621 36 1 0 -1.813185 -2.713652 -1.315786 37 1 0 -0.436475 -3.528706 -0.552613 38 1 0 -1.008383 1.180246 -1.368698 39 1 0 -2.756866 0.021740 -2.534261 40 1 0 -5.984099 -1.260584 0.990671 41 1 0 -5.164518 -0.283326 -3.113213 42 1 0 -3.605926 2.119128 2.213711 43 1 0 3.099178 -1.311041 3.219135 44 1 0 -2.864395 4.390466 -1.198595 45 1 0 5.151008 -1.172974 2.196256 46 1 0 3.059617 0.094018 -1.333880 47 1 0 7.278054 -0.441042 1.211293 48 1 0 5.205151 0.821750 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602033 4.266568 6.291967 0.000000 5 N 5.072401 3.497853 6.084814 2.958297 0.000000 6 N 2.560201 5.325993 8.704465 3.095224 4.806148 7 N 5.961610 4.635453 6.401107 2.826701 1.353329 8 N 7.156753 4.700232 5.976151 4.774617 2.188342 9 N 9.349085 12.808715 15.744662 9.482306 11.046527 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371219 2.391855 3.829769 12 C 3.662318 2.937444 6.370069 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126950 6.400775 2.820485 5.019161 15 C 1.745602 4.153149 7.837110 3.015602 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365404 17 C 6.249059 3.613902 3.610314 2.745546 3.617930 18 C 2.534771 6.245366 9.960895 4.363461 5.650367 19 C 6.540178 2.333433 2.343548 4.864215 4.392525 20 C 7.397005 4.108330 2.353686 4.133334 4.590843 21 C 5.939788 3.563762 5.814003 4.190265 1.340830 22 C 1.715963 6.004405 10.143909 5.112463 5.863367 23 C 7.495021 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619194 11.113436 5.147766 6.598882 25 C 7.097420 5.177611 6.301230 4.034961 2.088925 26 C 4.707195 8.721716 12.420622 6.529544 7.780754 27 C 4.968480 8.016234 11.036022 4.832362 6.599765 28 C 6.081088 9.988958 13.518806 7.444105 8.784966 29 C 6.286963 9.376758 12.252582 6.003400 7.754164 30 C 6.760401 10.283988 13.443597 7.219264 8.774029 31 C 8.191660 11.676520 14.704059 8.447234 10.011548 32 H 2.776255 2.367993 6.076458 3.303956 4.076458 33 H 3.337239 3.902751 7.419958 2.566503 2.075226 34 H 3.340741 2.314405 6.389768 3.352057 2.059550 35 H 4.386973 4.975543 6.949693 2.530015 5.200088 36 H 4.788838 3.939987 5.470885 3.111015 5.151857 37 H 3.828919 4.642528 7.093878 3.847498 5.928563 38 H 5.213371 4.583198 6.353564 0.972417 2.490304 39 H 6.455407 4.491476 4.493675 2.327222 3.854536 40 H 6.946827 2.570650 2.607926 5.835831 5.080854 41 H 8.349687 5.191227 2.597194 4.752422 5.398387 42 H 5.817869 3.137377 5.825337 4.845623 2.128278 43 H 2.453021 6.812870 11.102318 6.152057 6.678618 44 H 8.044401 6.180020 6.756040 4.636191 3.129739 45 H 4.441315 8.713338 12.665434 7.041087 8.074482 46 H 4.896154 7.381604 10.107007 3.877533 5.882141 47 H 6.782587 10.856072 14.515835 8.491321 9.721746 48 H 7.107833 9.839719 12.362704 6.143008 8.014971 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611705 10.687301 12.755720 0.000000 10 C 3.201414 2.981321 4.423671 10.328556 0.000000 11 C 2.490732 4.472018 5.863867 10.043901 1.558509 12 C 3.544992 2.429676 3.603195 10.341668 1.548958 13 C 4.650867 3.361916 4.202158 11.775643 1.536026 14 C 3.033657 5.406665 6.925839 10.124829 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201119 4.381885 12.881049 2.574649 17 C 5.474173 3.649792 4.515844 12.163741 2.547977 18 C 1.379111 6.024210 7.797120 6.865033 4.409206 19 C 6.841472 5.096212 4.853261 14.179852 3.864427 20 C 6.813718 4.639377 4.973796 13.520321 3.842252 21 C 6.043858 2.199906 1.323092 12.288186 3.533515 22 C 2.313861 6.500652 7.980025 7.767280 4.790544 23 C 7.379796 5.254228 5.111420 14.446210 4.328699 24 C 2.457585 6.733438 8.662266 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791835 4.084920 26 C 3.735693 7.968348 9.812831 4.831762 6.815853 27 C 2.839503 6.454608 8.557786 4.833002 5.541313 28 C 4.873153 8.813186 10.737651 3.509159 7.908024 29 C 4.222193 7.466581 9.599665 3.510363 6.834907 30 C 5.068685 8.590550 10.641478 2.595248 7.917382 31 C 6.469993 9.720531 11.787133 1.159870 9.238573 32 H 3.327667 4.962016 5.977801 10.939023 2.141144 33 H 2.956132 2.719296 4.199480 9.354068 2.163952 34 H 3.981891 3.304716 3.917248 10.983735 2.197568 35 H 2.805752 5.332636 7.109197 9.341768 2.828501 36 H 4.067415 5.511456 6.830738 11.087166 2.770796 37 H 3.275189 6.411636 7.883463 10.193541 3.500324 38 H 3.766398 1.995260 4.085608 9.642685 1.934789 39 H 5.244089 3.549111 4.836475 11.459465 2.711753 40 H 7.577361 5.917054 5.377196 15.022872 4.726188 41 H 7.553299 5.225400 5.579004 13.927130 4.711021 42 H 6.368415 3.227688 2.152230 12.883738 3.923947 43 H 3.356289 7.348494 8.726855 7.732306 5.806786 44 H 7.160892 2.101082 2.149991 11.991513 4.924089 45 H 4.091007 8.426221 10.123734 5.633805 7.124234 46 H 2.469238 5.640016 7.810022 5.651285 4.737341 47 H 5.836278 9.794338 11.659158 3.490957 8.896550 48 H 4.854575 7.550463 9.738289 3.492779 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845167 4.491898 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405042 5.888328 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867456 5.831144 20 C 4.741688 4.800295 2.438388 4.687047 6.166244 21 C 4.828881 2.528658 3.455456 6.032665 5.411102 22 C 3.915542 4.546480 6.180028 4.770694 2.436423 23 C 5.074821 5.075014 2.792775 5.196202 6.528078 24 C 4.939854 5.514883 7.018398 5.351131 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171122 26 C 6.159705 6.694678 8.324105 6.587905 4.722649 27 C 5.222597 5.699495 7.004518 5.437895 4.124357 28 C 7.352878 7.806959 9.420987 7.672587 5.972200 29 C 6.583866 6.968998 8.272489 6.705586 5.509124 30 C 7.536222 7.927383 9.399588 7.724843 6.301897 31 C 8.916899 9.250581 10.701080 9.038752 7.719117 32 H 1.093512 2.822678 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745298 1.089039 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705945 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715576 3.777947 3.753986 39 H 3.749006 3.882316 2.129819 3.624626 4.935217 40 H 5.163145 5.067391 3.424257 5.650333 6.474469 41 H 5.621927 5.709012 3.422468 5.387530 7.021653 42 H 4.986076 2.864565 3.751034 6.271502 5.564690 43 H 4.950588 5.417276 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021474 45 H 6.339191 6.913937 8.605734 6.862285 4.846734 46 H 4.577661 5.051726 6.142386 4.721060 3.722658 47 H 8.289018 8.733364 10.412806 8.629341 6.866486 48 H 7.050426 7.368139 8.507806 7.059168 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151535 6.832453 4.226514 4.784605 22 C 6.653274 7.278620 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251501 9.140423 25 C 4.677915 4.178468 7.308242 5.290159 4.840818 26 C 9.121718 9.132132 2.510229 10.487127 10.499423 27 C 8.069257 7.525563 2.483456 9.376077 8.903927 28 C 10.310135 10.120154 3.780601 11.668338 11.500416 29 C 9.387509 8.690669 3.763104 10.676173 10.057468 30 C 10.430794 9.924651 4.269821 11.755861 11.302148 31 C 11.778249 11.143853 5.705175 13.088337 12.510935 32 H 2.753042 3.846051 4.310333 3.981412 4.815996 33 H 4.137737 4.473028 3.612486 5.461309 5.725210 34 H 2.924301 4.162972 4.688566 4.204468 5.161131 35 H 4.570976 3.833106 4.107389 5.593195 4.990926 36 H 3.385754 3.000766 5.355823 4.171957 3.851598 37 H 4.564673 4.627192 4.322438 5.532259 5.581770 38 H 3.997831 2.877103 4.909815 5.046632 4.191061 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405909 4.636698 7.082452 4.054149 5.150419 43 H 7.570226 8.315718 2.212042 8.914957 9.572484 44 H 5.562490 4.717730 8.035619 6.057854 5.271273 45 H 9.260548 9.533794 2.740513 10.626434 10.873823 46 H 7.291199 6.553962 2.671806 8.555930 7.924039 47 H 11.250142 11.155547 4.655327 12.615967 12.533514 48 H 9.712332 8.761012 4.630356 10.947204 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834510 2.538386 9.781428 0.000000 25 C 2.090525 7.713343 5.337670 8.010221 0.000000 26 C 8.959532 3.032861 11.088845 1.400356 9.212492 27 C 7.902138 3.763364 9.718284 1.400137 7.715898 28 C 9.988515 4.412962 12.186726 2.421563 10.029704 29 C 9.048556 4.946549 10.948252 2.421653 8.669350 30 C 10.029726 5.208996 12.124603 2.794298 9.784487 31 C 11.260949 6.620428 13.396129 4.229676 10.863988 32 H 4.832244 4.221901 4.843602 5.693701 5.970241 33 H 3.240221 3.838549 6.111541 4.607152 3.883934 34 H 2.645196 4.510093 5.149833 5.945722 4.135850 35 H 6.341664 4.878600 5.739967 4.914661 6.512261 36 H 6.020833 5.792181 4.341069 6.411269 6.495008 37 H 6.910529 4.658432 5.957323 5.393469 7.551777 38 H 3.706802 5.654397 5.090493 5.583102 3.187846 39 H 4.603491 7.258906 3.369686 7.386747 4.193923 40 H 4.714028 8.513583 2.161183 9.971234 6.017749 41 H 5.591634 9.418319 2.143918 9.810262 5.318384 42 H 1.080340 6.927807 4.875604 8.203942 3.149902 43 H 7.620459 1.079855 9.811901 2.943064 8.517492 44 H 3.134654 8.551724 5.900663 8.601809 1.080361 45 H 9.176193 2.746010 11.343090 2.161946 9.653933 46 H 7.212822 4.024192 8.803124 2.146125 6.907860 47 H 10.888805 5.076796 13.182740 3.404427 10.992152 48 H 9.315806 5.884820 11.089141 3.404744 8.698408 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804704 6.146850 8.074007 7.525292 8.390099 33 H 5.748093 4.815007 6.820964 6.052644 6.952397 34 H 7.012027 6.349735 8.218311 7.659158 8.504240 35 H 6.209164 4.755861 7.159609 5.936235 7.043515 36 H 7.668907 6.417800 8.736813 7.656016 8.732627 37 H 6.493895 5.651934 7.607634 6.898572 7.785601 38 H 6.942360 5.169705 7.782338 6.244723 7.480571 39 H 8.779724 6.966946 9.660044 8.039440 9.332352 40 H 11.148915 10.203325 12.378841 11.530648 12.554985 41 H 11.191971 9.446561 12.120308 10.521567 11.816805 42 H 9.260716 8.437844 10.372127 9.642103 10.546222 43 H 2.930865 4.299468 4.259555 5.300433 5.284319 44 H 9.807635 8.157089 10.517477 8.991270 10.145420 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266296 3.314920 0.000000 34 H 9.868274 2.595273 1.778606 0.000000 35 H 8.292825 3.058508 4.276901 4.727828 0.000000 36 H 10.020031 2.493837 4.742108 4.532873 1.776047 37 H 9.104516 2.475473 4.896662 4.856704 1.774496 38 H 8.646921 4.034885 2.568281 3.478299 3.477090 39 H 10.482649 4.300054 4.508519 4.619377 3.513602 40 H 13.914141 4.513235 6.141341 4.679415 6.470440 41 H 12.962100 5.791035 6.572841 6.161506 5.545216 42 H 11.825831 4.755020 3.634096 2.541517 6.740118 43 H 6.624512 5.157612 4.669505 5.284460 5.936720 44 H 11.129577 6.907434 4.773922 5.187480 7.119732 45 H 4.583950 6.830177 6.005109 7.066098 6.642503 46 H 4.598456 5.585196 4.269205 5.814568 3.952208 47 H 2.675067 8.948870 7.736506 9.076952 8.160362 48 H 2.675715 8.056732 6.502790 8.162283 6.180791 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139678 4.681539 2.399556 0.000000 40 H 4.982738 6.188880 6.023456 4.948185 0.000000 41 H 4.513165 6.280410 4.739075 2.495003 4.297512 42 H 6.247162 7.042443 4.523537 5.259580 4.309755 43 H 6.831116 5.625387 6.642800 8.316918 9.352782 44 H 7.182428 8.308151 3.712038 4.569610 6.816143 45 H 7.950352 6.657756 7.495641 9.291910 11.200523 46 H 5.623836 5.094818 4.210669 5.939496 9.435427 47 H 9.705746 8.494645 8.828928 10.721145 13.289282 48 H 7.925069 7.345201 6.299324 8.004446 11.858922 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461525 7.598379 0.000000 44 H 5.549834 4.165655 9.358832 0.000000 45 H 11.635807 9.355327 2.296813 10.330710 0.000000 46 H 8.422874 7.817669 4.765050 7.319269 4.294303 47 H 13.173603 11.225878 4.717131 11.490009 2.455647 48 H 10.456953 10.003086 6.316380 8.897073 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191489322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770159478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.66D-15 for 1662. 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 3.66D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1458 489. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000423 -0.000003038 -0.000002002 2 9 0.000000305 -0.000002005 -0.000000439 3 9 -0.000000270 0.000001671 0.000000237 4 8 -0.000000230 0.000001467 0.000000459 5 7 0.000000152 -0.000000795 0.000002806 6 7 0.000000082 -0.000000315 -0.000001358 7 7 0.000000072 0.000000579 0.000003435 8 7 0.000000153 -0.000000731 0.000004845 9 7 -0.000000213 0.000001773 -0.000000297 10 6 0.000000004 0.000000139 0.000000093 11 6 0.000000024 -0.000000326 -0.000001495 12 6 0.000000212 -0.000001195 0.000001260 13 6 -0.000000079 0.000000562 0.000000120 14 6 -0.000000189 0.000000982 -0.000002684 15 6 0.000000126 -0.000001067 -0.000001587 16 6 0.000000049 -0.000000546 -0.000000047 17 6 -0.000000335 0.000002042 0.000000385 18 6 0.000000165 -0.000001306 -0.000001508 19 6 0.000000036 -0.000000187 -0.000000079 20 6 -0.000000374 0.000002444 0.000000472 21 6 0.000000163 -0.000001422 0.000003614 22 6 0.000000417 -0.000002775 -0.000001823 23 6 -0.000000164 0.000001320 0.000000186 24 6 0.000000057 -0.000000662 -0.000001265 25 6 -0.000000000 0.000000429 0.000004791 26 6 0.000000205 -0.000001475 -0.000001614 27 6 -0.000000119 0.000000805 -0.000000638 28 6 0.000000153 -0.000000868 -0.000001367 29 6 -0.000000246 0.000001432 -0.000000360 30 6 -0.000000088 0.000000598 -0.000000759 31 6 -0.000000284 0.000001206 -0.000000432 32 1 0.000000159 -0.000001202 -0.000001920 33 1 0.000000211 -0.000001273 0.000001389 34 1 0.000000343 -0.000002245 0.000000921 35 1 -0.000000319 0.000001885 -0.000002356 36 1 -0.000000267 0.000001509 -0.000002677 37 1 -0.000000153 0.000000614 -0.000003847 38 1 -0.000000200 0.000001547 0.000001649 39 1 -0.000000424 0.000002903 0.000000629 40 1 0.000000163 -0.000001068 -0.000000280 41 1 -0.000000549 0.000003600 0.000000691 42 1 0.000000428 -0.000002501 0.000003164 43 1 0.000000557 -0.000003758 -0.000001927 44 1 -0.000000132 0.000001369 0.000005623 45 1 0.000000377 -0.000002627 -0.000002150 46 1 -0.000000213 0.000001466 -0.000000310 47 1 0.000000208 -0.000001540 -0.000001691 48 1 -0.000000397 0.000002586 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 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= -2.23D-11 DEPred=-5.95D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00168 0.00300 0.00357 0.00482 0.00604 Eigenvalues --- 0.00841 0.00997 0.01191 0.01500 0.01522 Eigenvalues --- 0.01727 0.01866 0.01956 0.02093 0.02103 Eigenvalues --- 0.02151 0.02166 0.02188 0.02198 0.02208 Eigenvalues --- 0.02212 0.02214 0.02221 0.02250 0.02260 Eigenvalues --- 0.02276 0.02286 0.02292 0.02326 0.02474 Eigenvalues --- 0.02518 0.02692 0.02797 0.03596 0.03908 Eigenvalues --- 0.04945 0.05162 0.05336 0.05585 0.05619 Eigenvalues --- 0.05690 0.05961 0.06504 0.06514 0.06836 Eigenvalues --- 0.07751 0.08283 0.08356 0.09321 0.12388 Eigenvalues --- 0.14539 0.15146 0.15414 0.15896 0.15981 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16007 Eigenvalues --- 0.16026 0.16079 0.16164 0.16349 0.17067 Eigenvalues --- 0.17530 0.19492 0.20530 0.21980 0.22194 Eigenvalues --- 0.22763 0.23116 0.23327 0.24004 0.24067 Eigenvalues --- 0.24245 0.24795 0.24826 0.24992 0.25182 Eigenvalues --- 0.25326 0.25867 0.26088 0.26672 0.27487 Eigenvalues --- 0.28585 0.29180 0.29765 0.30598 0.31990 Eigenvalues --- 0.32516 0.32813 0.33484 0.34515 0.34552 Eigenvalues --- 0.34593 0.34694 0.34842 0.34891 0.35084 Eigenvalues --- 0.35484 0.35489 0.35525 0.35636 0.35659 Eigenvalues --- 0.35716 0.35739 0.36002 0.36055 0.36289 Eigenvalues --- 0.36312 0.40336 0.41703 0.42049 0.42665 Eigenvalues --- 0.43014 0.43480 0.44562 0.45869 0.46521 Eigenvalues --- 0.46793 0.46895 0.47376 0.47783 0.47858 Eigenvalues --- 0.48125 0.49285 0.49447 0.50044 0.51909 Eigenvalues --- 0.52332 0.53523 0.54951 0.56477 0.61186 Eigenvalues --- 0.63974 0.65456 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.67989468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86134 0.13866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A38 2.18376 0.00000 -0.00000 0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 0.00000 2.11191 A50 2.12458 0.00000 -0.00000 0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 0.00000 -0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 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2.07713 -0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 -0.00000 0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 -0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.009215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707116 2.595525 2 9 0 -3.549904 -0.986237 1.770206 3 9 0 -6.992732 -0.953917 -1.394678 4 8 0 -0.814902 0.232476 -1.269219 5 7 0 -2.113605 2.018085 0.699662 6 7 0 1.554232 -1.055081 0.250584 7 7 0 -1.845299 2.724888 -0.422809 8 7 0 -3.653254 3.571436 0.626049 9 7 0 8.627947 0.999016 -1.668083 10 6 0 -1.513030 -0.224059 -0.137166 11 6 0 -0.879502 -1.583705 0.285866 12 6 0 -1.361786 0.816094 1.000585 13 6 0 -2.998513 -0.432735 -0.467575 14 6 0 -0.817889 -2.562559 -0.891185 15 6 0 0.487907 -1.412392 0.896642 16 6 0 -3.943214 -0.798709 0.489568 17 6 0 -3.470734 -0.253393 -1.767725 18 6 0 2.656782 -0.986623 1.076201 19 6 0 -5.286717 -0.979865 0.211890 20 6 0 -4.810252 -0.424954 -2.099531 21 6 0 -3.197503 2.528926 1.301353 22 6 0 2.414573 -1.304189 2.384058 23 6 0 -5.696305 -0.785240 -1.097854 24 6 0 3.951399 -0.574436 0.500172 25 6 0 -2.795522 3.643936 -0.420697 26 6 0 5.149802 -0.724876 1.208829 27 6 0 3.986526 -0.017593 -0.783991 28 6 0 6.354436 -0.319887 0.656962 29 6 0 5.185952 0.388881 -1.347069 30 6 0 6.375610 0.240345 -0.625631 31 6 0 7.621254 0.659707 -1.202532 32 1 0 -1.532488 -2.000843 1.057471 33 1 0 -0.306860 1.078886 1.099836 34 1 0 -1.726897 0.428198 1.950447 35 1 0 -0.157117 -2.177665 -1.668618 36 1 0 -1.813186 -2.713653 -1.315783 37 1 0 -0.436477 -3.528708 -0.552609 38 1 0 -1.008380 1.180245 -1.368698 39 1 0 -2.756865 0.021738 -2.534261 40 1 0 -5.984099 -1.260581 0.990672 41 1 0 -5.164517 -0.283326 -3.113212 42 1 0 -3.605931 2.119125 2.213704 43 1 0 3.099180 -1.311043 3.219135 44 1 0 -2.864392 4.390463 -1.198601 45 1 0 5.151010 -1.172989 2.196249 46 1 0 3.059614 0.094031 -1.333873 47 1 0 7.278056 -0.441053 1.211286 48 1 0 5.205147 0.821766 -2.340781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602034 4.266568 6.291967 0.000000 5 N 5.072404 3.497853 6.084812 2.958297 0.000000 6 N 2.560201 5.325993 8.704465 3.095222 4.806147 7 N 5.961612 4.635454 6.401109 2.826702 1.353329 8 N 7.156756 4.700230 5.976142 4.774614 2.188342 9 N 9.349085 12.808713 15.744660 9.482303 11.046523 10 C 3.851484 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371219 2.391856 3.829769 12 C 3.662321 2.937443 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855175 14 C 3.921582 4.126948 6.400775 2.820486 5.019161 15 C 1.745602 4.153149 7.837110 3.015602 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245366 9.960895 4.363460 5.650366 19 C 6.540179 2.333433 2.343548 4.864215 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939792 3.563759 5.813995 4.190263 1.340830 22 C 1.715963 6.004406 10.143910 5.112463 5.863368 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619194 11.113436 5.147764 6.598881 25 C 7.097423 5.177611 6.301227 4.034959 2.088925 26 C 4.707195 8.721717 12.420621 6.529544 7.780756 27 C 4.968480 8.016232 11.036020 4.832359 6.599758 28 C 6.081088 9.988958 13.518805 7.444104 8.784967 29 C 6.286963 9.376755 12.252580 6.003397 7.754156 30 C 6.760401 10.283986 13.443595 7.219261 8.774026 31 C 8.191659 11.676519 14.704057 8.447231 10.011544 32 H 2.776255 2.367992 6.076459 3.303956 4.076457 33 H 3.337241 3.902751 7.419958 2.566503 2.075226 34 H 3.340744 2.314405 6.389767 3.352057 2.059550 35 H 4.386971 4.975542 6.949693 2.530016 5.200088 36 H 4.788837 3.939986 5.470885 3.111016 5.151856 37 H 3.828917 4.642527 7.093878 3.847498 5.928563 38 H 5.213372 4.583198 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327222 3.854535 40 H 6.946829 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398386 42 H 5.817874 3.137372 5.825327 4.845620 2.128279 43 H 2.453022 6.812871 11.102319 6.152057 6.678620 44 H 8.044402 6.180020 6.756037 4.636189 3.129739 45 H 4.441315 8.713340 12.665434 7.041087 8.074487 46 H 4.896154 7.381600 10.107005 3.877528 5.882129 47 H 6.782587 10.856073 14.515834 8.491320 9.721749 48 H 7.107833 9.839716 12.362702 6.143004 8.014961 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687293 12.755717 0.000000 10 C 3.201413 2.981321 4.423668 10.328554 0.000000 11 C 2.490732 4.472019 5.863864 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341665 1.548958 13 C 4.650866 3.361917 4.202153 11.775641 1.536026 14 C 3.033658 5.406666 6.925835 10.124831 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508607 4.201120 4.381880 12.881047 2.574649 17 C 5.474172 3.649793 4.515837 12.163739 2.547977 18 C 1.379111 6.024208 7.797121 6.865033 4.409206 19 C 6.841472 5.096213 4.853254 14.179850 3.864427 20 C 6.813718 4.639379 4.973788 13.520319 3.842252 21 C 6.043857 2.199907 1.323091 12.288184 3.533513 22 C 2.313861 6.500652 7.980028 7.767279 4.790545 23 C 7.379795 5.254229 5.111411 14.446208 4.328699 24 C 2.457585 6.733434 8.662266 5.389545 5.512617 25 C 6.438302 1.321959 1.355227 11.791828 4.084918 26 C 3.735692 7.968347 9.812835 4.831762 6.815853 27 C 2.839504 6.454598 8.557779 4.833002 5.541311 28 C 4.873152 8.813184 10.737654 3.509159 7.908024 29 C 4.222193 7.466571 9.599658 3.510363 6.834904 30 C 5.068685 8.590544 10.641475 2.595248 7.917380 31 C 6.469993 9.720524 11.787130 1.159870 9.238571 32 H 3.327667 4.962016 5.977798 10.939023 2.141144 33 H 2.956131 2.719295 4.199481 9.354065 2.163952 34 H 3.981891 3.304716 3.917248 10.983733 2.197568 35 H 2.805752 5.332637 7.109194 9.341769 2.828502 36 H 4.067416 5.511457 6.830733 11.087168 2.770796 37 H 3.275190 6.411637 7.883460 10.193545 3.500324 38 H 3.766396 1.995260 4.085605 9.642680 1.934789 39 H 5.244088 3.549112 4.836469 11.459462 2.711752 40 H 7.577360 5.917056 5.377190 15.022871 4.726188 41 H 7.553299 5.225402 5.578995 13.927127 4.711021 42 H 6.368415 3.227688 2.152230 12.883738 3.923944 43 H 3.356289 7.348494 8.726859 7.732305 5.806787 44 H 7.160889 2.101082 2.149991 11.991505 4.924087 45 H 4.091006 8.426224 10.123743 5.633805 7.124235 46 H 2.469239 5.640002 7.810009 5.651285 4.737337 47 H 5.836278 9.794338 11.659164 3.490957 8.896550 48 H 4.854576 7.550449 9.738277 3.492779 7.147277 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845167 4.491899 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405042 5.888328 4.292729 2.217553 19 C 4.449004 4.387777 2.448857 4.867455 5.831145 20 C 4.741689 4.800295 2.438388 4.687048 6.166244 21 C 4.828879 2.528658 3.455451 6.032662 5.411102 22 C 3.915542 4.546481 6.180028 4.770694 2.436423 23 C 5.074822 5.075014 2.792775 5.196202 6.528078 24 C 4.939854 5.514882 7.018397 5.351132 3.585405 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159704 6.694680 8.324105 6.587903 4.722648 27 C 5.222598 5.699490 7.004515 5.437899 4.124357 28 C 7.352877 7.806959 9.420986 7.672586 5.972200 29 C 6.583867 6.968993 8.272487 6.705589 5.509124 30 C 7.536222 7.927381 9.399586 7.724844 6.301897 31 C 8.916899 9.250579 10.701078 9.038754 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066534 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777947 3.753985 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163145 5.067391 3.424257 5.650333 6.474469 41 H 5.621928 5.709011 3.422468 5.387531 7.021653 42 H 4.986073 2.864565 3.751027 6.271498 5.564690 43 H 4.950588 5.417278 7.179493 5.814160 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021473 45 H 6.339190 6.913941 8.605734 6.862281 4.846733 46 H 4.577662 5.051718 6.142383 4.721067 3.722659 47 H 8.289017 8.733366 10.412805 8.629339 6.866485 48 H 7.050426 7.368132 8.507803 7.059174 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505458 4.151529 6.832454 4.226507 4.784598 22 C 6.653274 7.278620 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251501 9.140422 25 C 4.677914 4.178465 7.308241 5.290157 4.840814 26 C 9.121718 9.132131 2.510229 10.487127 10.499422 27 C 8.069255 7.525560 2.483456 9.376075 8.903925 28 C 10.310135 10.120153 3.780601 11.668338 11.500415 29 C 9.387507 8.690666 3.763104 10.676171 10.057465 30 C 10.430793 9.924649 4.269820 11.755860 11.302146 31 C 11.778248 11.143851 5.705175 13.088335 12.510933 32 H 2.753042 3.846051 4.310333 3.981412 4.815996 33 H 4.137737 4.473028 3.612486 5.461308 5.725209 34 H 2.924300 4.162972 4.688567 4.204467 5.161130 35 H 4.570976 3.833106 4.107389 5.593195 4.990926 36 H 3.385753 3.000766 5.355823 4.171957 3.851598 37 H 4.564672 4.627193 4.322438 5.532259 5.581770 38 H 3.997832 2.877104 4.909813 5.046632 4.191063 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405901 4.636690 7.082454 4.054139 5.150410 43 H 7.570227 8.315718 2.212042 8.914958 9.572485 44 H 5.562489 4.717728 8.035617 6.057852 5.271270 45 H 9.260549 9.533793 2.740513 10.626435 10.873822 46 H 7.291196 6.553959 2.671806 8.555927 7.924037 47 H 11.250142 11.155546 4.655327 12.615967 12.533513 48 H 9.712329 8.761008 4.630356 10.947201 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794153 8.841909 0.000000 24 C 7.834510 2.538385 9.781427 0.000000 25 C 2.090525 7.713344 5.337667 8.010218 0.000000 26 C 8.959536 3.032861 11.088844 1.400356 9.212494 27 C 7.902132 3.763363 9.718282 1.400137 7.715889 28 C 9.988519 4.412962 12.186726 2.421563 10.029704 29 C 9.048550 4.946548 10.948250 2.421653 8.669341 30 C 10.029724 5.208995 12.124601 2.794298 9.784482 31 C 11.260947 6.620427 13.396127 4.229675 10.863982 32 H 4.832242 4.221901 4.843603 5.693701 5.970240 33 H 3.240223 3.838550 6.111541 4.607150 3.883934 34 H 2.645197 4.510094 5.149832 5.945722 4.135850 35 H 6.341662 4.878599 5.739967 4.914661 6.512259 36 H 6.020828 5.792181 4.341069 6.411270 6.495006 37 H 6.910526 4.658431 5.957323 5.393471 7.551776 38 H 3.706800 5.654396 5.090494 5.583098 3.187844 39 H 4.603486 7.258906 3.369686 7.386745 4.193919 40 H 4.714022 8.513584 2.161183 9.971234 6.017747 41 H 5.591627 9.418320 2.143918 9.810261 5.318380 42 H 1.080340 6.927811 4.875594 8.203944 3.149902 43 H 7.620464 1.079855 9.811902 2.943064 8.517494 44 H 3.134654 8.551724 5.900660 8.601805 1.080361 45 H 9.176202 2.746011 11.343090 2.161945 9.653939 46 H 7.212811 4.024191 8.803121 2.146125 6.907845 47 H 10.888812 5.076797 13.182740 3.404427 10.992155 48 H 9.315796 5.884819 11.089138 3.404744 8.698394 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804704 6.146851 8.074006 7.525292 8.390099 33 H 5.748095 4.815001 6.820965 6.052638 6.952395 34 H 7.012030 6.349730 8.218313 7.659153 8.504239 35 H 6.209161 4.755865 7.159607 5.936239 7.043516 36 H 7.668905 6.417804 8.736812 7.656019 8.732628 37 H 6.493894 5.651940 7.607634 6.898578 7.785604 38 H 6.942358 5.169698 7.782336 6.244716 7.480566 39 H 8.779723 6.966944 9.660042 8.039438 9.332350 40 H 11.148916 10.203323 12.378841 11.530646 12.554984 41 H 11.191970 9.446559 12.120306 10.521565 11.816803 42 H 9.260723 8.437840 10.372133 9.642098 10.546222 43 H 2.930866 4.299467 4.259555 5.300432 5.284319 44 H 9.807636 8.157079 10.517476 8.991259 10.145413 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266293 3.314919 0.000000 34 H 9.868272 2.595272 1.778606 0.000000 35 H 8.292827 3.058508 4.276902 4.727828 0.000000 36 H 10.020033 2.493837 4.742108 4.532872 1.776047 37 H 9.104519 2.475473 4.896662 4.856704 1.774496 38 H 8.646916 4.034885 2.568281 3.478299 3.477091 39 H 10.482646 4.300054 4.508519 4.619377 3.513602 40 H 13.914140 4.513235 6.141341 4.679414 6.470439 41 H 12.962097 5.791036 6.572841 6.161505 5.545217 42 H 11.825831 4.755016 3.634098 2.541518 6.740115 43 H 6.624512 5.157612 4.669507 5.284462 5.936719 44 H 11.129570 6.907432 4.773922 5.187480 7.119731 45 H 4.583950 6.830176 6.005115 7.066103 6.642498 46 H 4.598456 5.585197 4.269195 5.814560 3.952217 47 H 2.675066 8.948870 7.736509 9.076955 8.160359 48 H 2.675715 8.056733 6.502782 8.162276 6.180798 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139679 4.681540 2.399557 0.000000 40 H 4.982737 6.188879 6.023457 4.948185 0.000000 41 H 4.513165 6.280410 4.739076 2.495003 4.297512 42 H 6.247156 7.042439 4.523535 5.259574 4.309745 43 H 6.831115 5.625386 6.642799 8.316918 9.352783 44 H 7.182426 8.308150 3.712037 4.569607 6.816142 45 H 7.950348 6.657751 7.495641 9.291909 11.200524 46 H 5.623842 5.094828 4.210659 5.939494 9.435424 47 H 9.705744 8.494643 8.828927 10.721144 13.289283 48 H 7.925075 7.345210 6.299315 8.004443 11.858919 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461526 7.598385 0.000000 44 H 5.549831 4.165655 9.358833 0.000000 45 H 11.635806 9.355337 2.296815 10.330715 0.000000 46 H 8.422873 7.817660 4.765048 7.319254 4.294303 47 H 13.173602 11.225886 4.717132 11.490011 2.455647 48 H 10.456950 10.003078 6.316378 8.897057 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193762947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772432941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002984 -0.000001968 2 9 0.000000286 -0.000001998 -0.000000425 3 9 -0.000000286 0.000001659 0.000000229 4 8 -0.000000235 0.000001436 0.000000491 5 7 0.000000188 -0.000000801 0.000002840 6 7 0.000000124 -0.000000310 -0.000001380 7 7 -0.000000139 0.000000397 0.000003459 8 7 0.000000197 -0.000000627 0.000004833 9 7 -0.000000287 0.000001736 -0.000000261 10 6 -0.000000005 0.000000142 0.000000101 11 6 0.000000011 -0.000000340 -0.000001563 12 6 0.000000177 -0.000001164 0.000001275 13 6 -0.000000127 0.000000531 0.000000136 14 6 -0.000000192 0.000000989 -0.000002674 15 6 0.000000084 -0.000001106 -0.000001572 16 6 0.000000132 -0.000000533 -0.000000124 17 6 -0.000000295 0.000002049 0.000000444 18 6 0.000000226 -0.000001263 -0.000001435 19 6 0.000000029 -0.000000201 -0.000000074 20 6 -0.000000337 0.000002456 0.000000442 21 6 0.000000299 -0.000001460 0.000003541 22 6 0.000000422 -0.000002806 -0.000001882 23 6 -0.000000195 0.000001309 0.000000223 24 6 0.000000024 -0.000000655 -0.000001277 25 6 -0.000000000 0.000000541 0.000004815 26 6 0.000000163 -0.000001442 -0.000001621 27 6 -0.000000127 0.000000744 -0.000000589 28 6 0.000000123 -0.000000868 -0.000001276 29 6 -0.000000309 0.000001389 -0.000000415 30 6 -0.000000152 0.000000576 -0.000000730 31 6 -0.000000063 0.000001287 -0.000000540 32 1 0.000000164 -0.000001202 -0.000001917 33 1 0.000000217 -0.000001270 0.000001392 34 1 0.000000360 -0.000002230 0.000000898 35 1 -0.000000317 0.000001890 -0.000002363 36 1 -0.000000268 0.000001505 -0.000002681 37 1 -0.000000142 0.000000607 -0.000003855 38 1 -0.000000208 0.000001537 0.000001638 39 1 -0.000000438 0.000002915 0.000000622 40 1 0.000000160 -0.000001079 -0.000000282 41 1 -0.000000553 0.000003609 0.000000684 42 1 0.000000441 -0.000002494 0.000003173 43 1 0.000000538 -0.000003763 -0.000001947 44 1 -0.000000141 0.000001380 0.000005635 45 1 0.000000377 -0.000002568 -0.000002122 46 1 -0.000000198 0.000001417 -0.000000340 47 1 0.000000219 -0.000001478 -0.000001660 48 1 -0.000000375 0.000002533 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000077 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= 1.82D-12 DEPred=-2.01D-12 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00289 0.00358 0.00518 0.00601 Eigenvalues --- 0.00858 0.00999 0.01206 0.01485 0.01547 Eigenvalues --- 0.01726 0.01862 0.01954 0.02090 0.02102 Eigenvalues --- 0.02151 0.02166 0.02184 0.02199 0.02207 Eigenvalues --- 0.02211 0.02214 0.02220 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02300 0.02323 0.02474 Eigenvalues --- 0.02518 0.02710 0.02807 0.03515 0.03919 Eigenvalues --- 0.04955 0.05136 0.05282 0.05547 0.05619 Eigenvalues --- 0.05684 0.05895 0.06483 0.06497 0.06794 Eigenvalues --- 0.07792 0.08270 0.08355 0.09318 0.12357 Eigenvalues --- 0.14368 0.15157 0.15411 0.15901 0.15975 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16025 0.16072 0.16164 0.16352 0.17066 Eigenvalues --- 0.17636 0.19418 0.19912 0.21968 0.22046 Eigenvalues --- 0.22766 0.22976 0.23307 0.23980 0.24018 Eigenvalues --- 0.24327 0.24794 0.24830 0.24978 0.25159 Eigenvalues --- 0.25293 0.25872 0.26054 0.26723 0.27359 Eigenvalues --- 0.28594 0.29127 0.29717 0.30591 0.32023 Eigenvalues --- 0.32511 0.32681 0.33196 0.34509 0.34550 Eigenvalues --- 0.34589 0.34700 0.34778 0.34900 0.35048 Eigenvalues --- 0.35481 0.35488 0.35528 0.35640 0.35657 Eigenvalues --- 0.35723 0.35730 0.36009 0.36055 0.36242 Eigenvalues --- 0.36367 0.40295 0.41602 0.42050 0.42672 Eigenvalues --- 0.42994 0.43482 0.44440 0.45855 0.46381 Eigenvalues --- 0.46730 0.46875 0.47354 0.47778 0.47819 Eigenvalues --- 0.48119 0.49004 0.49457 0.50032 0.51942 Eigenvalues --- 0.52331 0.53524 0.54921 0.56449 0.61149 Eigenvalues --- 0.63981 0.65344 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.36938066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15165914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.249559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760040 -1.707115 2.595513 2 9 0 -3.549907 -0.986252 1.770192 3 9 0 -6.992726 -0.953912 -1.394701 4 8 0 -0.814902 0.232506 -1.269211 5 7 0 -2.113615 2.018081 0.699701 6 7 0 1.554235 -1.055079 0.250575 7 7 0 -1.845326 2.724899 -0.422765 8 7 0 -3.653278 3.571421 0.626120 9 7 0 8.627961 0.998968 -1.668101 10 6 0 -1.513030 -0.224047 -0.137167 11 6 0 -0.879500 -1.583698 0.285847 12 6 0 -1.361789 0.816089 1.000600 13 6 0 -2.998513 -0.432723 -0.467581 14 6 0 -0.817881 -2.562536 -0.891216 15 6 0 0.487908 -1.412390 0.896628 16 6 0 -3.943215 -0.798711 0.489555 17 6 0 -3.470730 -0.253370 -1.767730 18 6 0 2.656783 -0.986619 1.076196 19 6 0 -5.286716 -0.979870 0.211871 20 6 0 -4.810246 -0.424932 -2.099542 21 6 0 -3.197512 2.528906 1.301407 22 6 0 2.414568 -1.304187 2.384052 23 6 0 -5.696301 -0.785232 -1.097872 24 6 0 3.951402 -0.574439 0.500168 25 6 0 -2.795554 3.643940 -0.420633 26 6 0 5.149789 -0.724756 1.208880 27 6 0 3.986550 -0.017727 -0.784052 28 6 0 6.354425 -0.319778 0.657010 29 6 0 5.185979 0.388733 -1.347134 30 6 0 6.375620 0.240319 -0.625642 31 6 0 7.621266 0.659669 -1.202547 32 1 0 -1.532486 -2.000847 1.057445 33 1 0 -0.306863 1.078885 1.099850 34 1 0 -1.726891 0.428177 1.950459 35 1 0 -0.157105 -2.177632 -1.668641 36 1 0 -1.813176 -2.713625 -1.315820 37 1 0 -0.436471 -3.528690 -0.552650 38 1 0 -1.008392 1.180273 -1.368682 39 1 0 -2.756860 0.021772 -2.534261 40 1 0 -5.984100 -1.260597 0.990648 41 1 0 -5.164509 -0.283295 -3.113223 42 1 0 -3.605928 2.119091 2.213757 43 1 0 3.099170 -1.311048 3.219133 44 1 0 -2.864437 4.390477 -1.198527 45 1 0 5.150984 -1.172758 2.196349 46 1 0 3.059653 0.093805 -1.333976 47 1 0 7.278031 -0.440848 1.211378 48 1 0 5.205189 0.821514 -2.340891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602028 4.266567 6.291966 0.000000 5 N 5.072384 3.497843 6.084816 2.958301 0.000000 6 N 2.560200 5.325997 8.704465 3.095229 4.806158 7 N 5.961599 4.635439 6.401096 2.826705 1.353329 8 N 7.156732 4.700209 5.976142 4.774621 2.188342 9 N 9.349089 12.808725 15.744661 9.482312 11.046562 10 C 3.851477 2.892722 5.669317 1.406182 2.467425 11 C 2.835115 3.113085 6.371217 2.391856 3.829768 12 C 3.662303 2.937442 6.370073 2.406595 1.449333 13 C 5.013316 2.370245 4.133392 2.419359 2.855177 14 C 3.921588 4.126953 6.400772 2.820488 5.019163 15 C 1.745602 4.153151 7.837109 3.015602 4.309853 16 C 5.232672 1.352736 3.588039 3.734034 3.365400 17 C 6.249054 3.613901 3.610313 2.745545 3.617937 18 C 2.534772 6.245369 9.960894 4.363462 5.650369 19 C 6.540175 2.333433 2.343548 4.864214 4.392523 20 C 7.397001 4.108330 2.353686 4.133334 4.590849 21 C 5.939765 3.563745 5.814006 4.190270 1.340831 22 C 1.715963 6.004404 10.143907 5.112459 5.863355 23 C 7.495018 3.587925 1.340626 4.989309 4.891367 24 C 3.982237 7.619199 11.113436 5.147769 6.598894 25 C 7.097406 5.177590 6.301214 4.034966 2.088925 26 C 4.707194 8.721707 12.420621 6.529535 7.780710 27 C 4.968486 8.016258 11.036024 4.832385 6.599852 28 C 6.081089 9.988952 13.518805 7.444098 8.784936 29 C 6.286969 9.376781 12.252584 6.003420 7.754249 30 C 6.760405 10.283997 13.443597 7.219269 8.774057 31 C 8.191663 11.676530 14.704058 8.447239 10.011580 32 H 2.776258 2.367995 6.076455 3.303955 4.076453 33 H 3.337227 3.902754 7.419960 2.566497 2.075225 34 H 3.340717 2.314410 6.389780 3.352057 2.059550 35 H 4.386975 4.975547 6.949694 2.530022 5.200094 36 H 4.788844 3.939991 5.470882 3.111015 5.151857 37 H 3.828930 4.642529 7.093871 3.847501 5.928563 38 H 5.213367 4.583193 6.353556 0.972417 2.490310 39 H 6.455402 4.491476 4.493675 2.327222 3.854546 40 H 6.946826 2.570651 2.607925 5.835831 5.080850 41 H 8.349683 5.191227 2.597195 4.752422 5.398396 42 H 5.817840 3.137362 5.825352 4.845626 2.128278 43 H 2.453019 6.812867 11.102314 6.152053 6.678605 44 H 8.044388 6.179998 6.756015 4.636195 3.129738 45 H 4.441313 8.713318 12.665435 7.041071 8.074392 46 H 4.896162 7.381644 10.107013 3.877577 5.882293 47 H 6.782586 10.856058 14.515832 8.491307 9.721685 48 H 7.107840 9.839753 12.362707 6.143039 8.015102 6 7 8 9 10 6 N 0.000000 7 N 5.128220 0.000000 8 N 6.975940 2.255094 0.000000 9 N 7.611703 10.687350 12.755775 0.000000 10 C 3.201418 2.981320 4.423669 10.328564 0.000000 11 C 2.490732 4.472019 5.863862 10.043898 1.558509 12 C 3.544998 2.429677 3.603194 10.341689 1.548958 13 C 4.650870 3.361908 4.202151 11.775648 1.536026 14 C 3.033653 5.406668 6.925837 10.124811 2.553499 15 C 1.296962 4.929699 6.485443 8.868650 2.546497 16 C 5.508611 4.201107 4.381869 12.881056 2.574649 17 C 5.474173 3.649788 4.515846 12.163742 2.547977 18 C 1.379111 6.024220 7.797125 6.865035 4.409207 19 C 6.841474 5.096198 4.853243 14.179857 3.864427 20 C 6.813719 4.639372 4.973796 13.520320 3.842252 21 C 6.043865 2.199906 1.323091 12.288227 3.533515 22 C 2.313860 6.500649 7.980014 7.767286 4.790540 23 C 7.379797 5.254217 5.111411 14.446211 4.328699 24 C 2.457585 6.733460 8.662285 5.389546 5.512621 25 C 6.438321 1.321959 1.355227 11.791894 4.084917 26 C 3.735702 7.968313 9.812784 4.831762 6.815843 27 C 2.839491 6.454711 8.557894 4.833002 5.541337 28 C 4.873159 8.813165 10.737621 3.509159 7.908017 29 C 4.222183 7.466684 9.599776 3.510363 6.834928 30 C 5.068684 8.590590 10.641519 2.595248 7.917389 31 C 6.469992 9.720576 11.787182 1.159870 9.238580 32 H 3.327667 4.962011 5.977789 10.939021 2.141143 33 H 2.956139 2.719298 4.199482 9.354091 2.163950 34 H 3.981889 3.304716 3.917247 10.983749 2.197570 35 H 2.805744 5.332645 7.109203 9.341744 2.828505 36 H 4.067411 5.511454 6.830733 11.087146 2.770796 37 H 3.275184 6.411639 7.883459 10.193520 3.500324 38 H 3.766411 1.995266 4.085614 9.642708 1.934788 39 H 5.244089 3.549113 4.836485 11.459463 2.711752 40 H 7.577364 5.917040 5.377175 15.022879 4.726189 41 H 7.553298 5.225397 5.579010 13.927125 4.711021 42 H 6.368416 3.227688 2.152230 12.883771 3.923947 43 H 3.356289 7.348491 8.726842 7.732319 5.806782 44 H 7.160911 2.101082 2.149991 11.991582 4.924085 45 H 4.091025 8.426140 10.123630 5.633803 7.124215 46 H 2.469214 5.640193 7.810200 5.651285 4.737384 47 H 5.836288 9.794285 11.659089 3.490957 8.896535 48 H 4.854561 7.550618 9.738458 3.492779 7.147312 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528627 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897983 3.869876 2.494856 0.000000 16 C 3.169235 3.087476 1.393743 3.845169 4.491899 17 C 3.563906 3.640746 1.394828 3.624657 4.910494 18 C 3.672390 4.405041 5.888329 4.292728 2.217553 19 C 4.449004 4.387780 2.448857 4.867455 5.831144 20 C 4.741686 4.800299 2.438388 4.687044 6.166242 21 C 4.828877 2.528657 3.455455 6.032663 5.411098 22 C 3.915542 4.546469 6.180024 4.770697 2.436423 23 C 5.074820 5.075018 2.792775 5.196200 6.528078 24 C 4.939853 5.514889 7.018400 5.351125 3.585406 25 C 5.612359 3.474526 4.081983 6.530926 6.171124 26 C 6.159716 6.694642 8.324099 6.587938 4.722656 27 C 5.222585 5.699558 7.004533 5.437839 4.124351 28 C 7.352885 7.806933 9.420982 7.672610 5.972206 29 C 6.583855 6.969057 8.272503 6.705534 5.509118 30 C 7.536220 7.927400 9.399592 7.724829 6.301897 31 C 8.916896 9.250600 10.701084 9.038735 7.719117 32 H 1.093512 2.822675 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622863 34 H 2.745294 1.089039 2.864453 4.224426 3.066525 35 H 2.166711 4.187897 3.544129 1.090489 2.753587 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726465 38 H 3.223913 2.423018 2.715570 3.777948 3.753991 39 H 3.749003 3.882320 2.129819 3.624622 4.935214 40 H 5.163146 5.067394 3.424257 5.650334 6.474470 41 H 5.621924 5.709017 3.422469 5.387526 7.021651 42 H 4.986070 2.864563 3.751038 6.271499 5.564681 43 H 4.950588 5.417265 7.179488 5.814162 3.496139 44 H 6.467929 4.457618 4.880114 7.254462 7.021478 45 H 6.339213 6.913866 8.605724 6.862353 4.846749 46 H 4.577637 5.051840 6.142413 4.720958 3.722645 47 H 8.289030 8.733316 10.412796 8.629383 6.866494 48 H 7.050406 7.368228 8.507827 7.059088 6.142035 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782881 7.990386 0.000000 20 C 2.755881 1.390624 8.133715 2.424379 0.000000 21 C 3.505455 4.151543 6.832453 4.226508 4.784613 22 C 6.653272 7.278616 1.367481 8.008328 8.548312 23 C 2.365041 2.384272 8.633721 1.386027 1.385010 24 C 7.897810 7.767529 1.475717 9.251504 9.140423 25 C 4.677897 4.178463 7.308253 5.290139 4.840810 26 C 9.121712 9.132128 2.510231 10.487123 10.499422 27 C 8.069274 7.525569 2.483457 9.376089 8.903929 28 C 10.310132 10.120151 3.780602 11.668335 11.500414 29 C 9.387526 8.690674 3.763105 10.676184 10.057469 30 C 10.430801 9.924651 4.269822 11.755865 11.302147 31 C 11.778256 11.143853 5.705176 13.088341 12.510933 32 H 2.753042 3.846048 4.310334 3.981410 4.815993 33 H 4.137739 4.473027 3.612487 5.461311 5.725210 34 H 2.924310 4.162981 4.688558 4.204478 5.161142 35 H 4.570980 3.833108 4.107384 5.593198 4.990927 36 H 3.385756 3.000761 5.355821 4.171957 3.851592 37 H 4.564671 4.627188 4.322439 5.532255 5.581764 38 H 3.997826 2.877096 4.909822 5.046625 4.191054 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838910 2.163362 8.900478 3.399471 1.083103 42 H 3.405908 4.636711 7.082445 4.054153 5.150436 43 H 7.570223 8.315713 2.212044 8.914953 9.572480 44 H 5.562469 4.717721 8.035633 6.057828 5.271258 45 H 9.260536 9.533791 2.740517 10.626427 10.873823 46 H 7.291228 6.553974 2.671806 8.555950 7.924045 47 H 11.250132 11.155541 4.655328 12.615959 12.533511 48 H 9.712356 8.761019 4.630357 10.947221 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881872 0.000000 23 C 4.794163 8.841906 0.000000 24 C 7.834521 2.538388 9.781429 0.000000 25 C 2.090524 7.713338 5.337654 8.010245 0.000000 26 C 8.959482 3.032855 11.088843 1.400356 9.212454 27 C 7.902230 3.763375 9.718290 1.400137 7.716011 28 C 9.988481 4.412960 12.186725 2.421563 10.029681 29 C 9.048648 4.946559 10.948257 2.421653 8.669467 30 C 10.029756 5.209001 12.124604 2.794299 9.784534 31 C 11.260986 6.620433 13.396130 4.229677 10.864042 32 H 4.832234 4.221902 4.843600 5.693701 5.970232 33 H 3.240222 3.838540 6.111543 4.607159 3.883936 34 H 2.645196 4.510073 5.149845 5.945721 4.135850 35 H 6.341669 4.878599 5.739969 4.914651 6.512269 36 H 6.020830 5.792184 4.341066 6.411263 6.495003 37 H 6.910524 4.658439 5.957318 5.393465 7.551776 38 H 3.706809 5.654397 5.090486 5.583115 3.187852 39 H 4.603504 7.258900 3.369686 7.386746 4.193927 40 H 4.714019 8.513583 2.161183 9.971238 6.017725 41 H 5.591647 9.418315 2.143918 9.810260 5.318380 42 H 1.080340 6.927784 4.875617 8.203946 3.149902 43 H 7.620442 1.079855 9.811897 2.943070 8.517487 44 H 3.134653 8.551722 5.900640 8.601838 1.080361 45 H 9.176090 2.745994 11.343089 2.161947 9.653841 46 H 7.212979 4.024208 8.803134 2.146125 6.908046 47 H 10.888735 5.076790 13.182736 3.404427 10.992092 48 H 9.315949 5.884833 11.089148 3.404744 8.698584 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804715 6.146840 8.074015 7.525282 8.390098 33 H 5.748048 4.815084 6.820933 6.052714 6.952416 34 H 7.011984 6.349786 8.218279 7.659206 8.504250 35 H 6.209195 4.755793 7.159630 5.936173 7.043496 36 H 7.668937 6.417746 8.736834 7.655964 8.732612 37 H 6.493947 5.651861 7.607671 6.898504 7.785586 38 H 6.942345 5.169762 7.782330 6.244776 7.480591 39 H 8.779721 6.966949 9.660040 8.039441 9.332351 40 H 11.148912 10.203340 12.378839 11.530662 12.554991 41 H 11.191971 9.446557 12.120306 10.521563 11.816802 42 H 9.260660 8.437925 10.372087 9.642184 10.546244 43 H 2.930852 4.299489 4.259551 5.300454 5.284331 44 H 9.807600 8.157210 10.517458 8.991397 10.145474 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391876 1.083511 3.871770 2.146723 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872323 2.147825 3.407448 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266317 3.314921 0.000000 34 H 9.868286 2.595269 1.778605 0.000000 35 H 8.292803 3.058508 4.276900 4.727827 0.000000 36 H 10.020012 2.493838 4.742106 4.532873 1.776047 37 H 9.104496 2.475472 4.896662 4.856699 1.774497 38 H 8.646943 4.034884 2.568281 3.478302 3.477096 39 H 10.482646 4.300050 4.508518 4.619385 3.513602 40 H 13.914148 4.513235 6.141345 4.679425 6.470443 41 H 12.962095 5.791032 6.572841 6.161517 5.545216 42 H 11.825859 4.755008 3.634095 2.541515 6.740121 43 H 6.624525 5.157612 4.669497 5.284439 5.936719 44 H 11.129641 6.907425 4.773925 5.187480 7.119741 45 H 4.583948 6.830199 6.005023 7.066019 6.642570 46 H 4.598456 5.585177 4.269346 5.814663 3.952082 47 H 2.675067 8.948883 7.736449 9.076897 8.160403 48 H 2.675715 8.056716 6.502895 8.162360 6.180695 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813246 0.000000 39 H 3.139671 4.681535 2.399550 0.000000 40 H 4.982739 6.188877 6.023450 4.948184 0.000000 41 H 4.513158 6.280403 4.739068 2.495002 4.297511 42 H 6.247161 7.042435 4.523543 5.259595 4.309755 43 H 6.831118 5.625393 6.642800 8.316913 9.352780 44 H 7.182421 8.308151 3.712043 4.569610 6.816114 45 H 7.950417 6.657858 7.495606 9.291909 11.200515 46 H 5.623740 5.094685 4.210772 5.939502 9.435451 47 H 9.705787 8.494711 8.828904 10.721141 13.289275 48 H 7.924987 7.345094 6.299403 8.004449 11.858942 41 42 43 44 45 41 H 0.000000 42 H 6.047922 0.000000 43 H 10.461520 7.598353 0.000000 44 H 5.549823 4.165655 9.358830 0.000000 45 H 11.635811 9.355217 2.296770 10.330621 0.000000 46 H 8.422871 7.817810 4.765078 7.319465 4.294304 47 H 13.173602 11.225801 4.717118 11.489952 2.455644 48 H 10.456947 10.003214 6.316407 8.897266 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627751 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189696986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768367080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2816 2624. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000380 -0.000002959 -0.000002030 2 9 0.000000292 -0.000002013 -0.000000262 3 9 -0.000000516 0.000001659 0.000000143 4 8 -0.000000244 0.000001384 0.000000494 5 7 -0.000000472 -0.000000724 0.000002795 6 7 -0.000000314 -0.000000475 -0.000001240 7 7 0.000000063 0.000000509 0.000003471 8 7 0.000000362 -0.000000795 0.000004818 9 7 -0.000000509 0.000001687 -0.000000203 10 6 -0.000000021 0.000000169 0.000000273 11 6 0.000000180 -0.000000389 -0.000001549 12 6 0.000000404 -0.000001267 0.000001050 13 6 -0.000000143 0.000000498 0.000000259 14 6 -0.000000255 0.000001138 -0.000002627 15 6 0.000000341 -0.000000910 -0.000001750 16 6 0.000000453 -0.000000406 -0.000000206 17 6 -0.000000358 0.000002110 0.000000300 18 6 0.000000272 -0.000001258 -0.000001437 19 6 -0.000000505 -0.000000203 -0.000000455 20 6 -0.000000359 0.000002417 0.000000429 21 6 0.000000452 -0.000001530 0.000003592 22 6 0.000000378 -0.000002809 -0.000001716 23 6 0.000000253 0.000001296 0.000000633 24 6 0.000000212 -0.000000728 -0.000001253 25 6 0.000000042 0.000000449 0.000004763 26 6 0.000000218 -0.000001446 -0.000001740 27 6 -0.000000140 0.000000865 -0.000000571 28 6 -0.000000020 -0.000000806 -0.000001702 29 6 -0.000000004 0.000001425 -0.000000226 30 6 -0.000000124 0.000000564 -0.000000676 31 6 -0.000000008 0.000001287 -0.000000526 32 1 0.000000196 -0.000001326 -0.000001852 33 1 0.000000265 -0.000001230 0.000001457 34 1 0.000000257 -0.000002207 0.000000860 35 1 -0.000000349 0.000001846 -0.000002339 36 1 -0.000000304 0.000001481 -0.000002712 37 1 -0.000000114 0.000000595 -0.000003908 38 1 -0.000000118 0.000001639 0.000001661 39 1 -0.000000482 0.000002889 0.000000622 40 1 0.000000260 -0.000001065 -0.000000236 41 1 -0.000000540 0.000003612 0.000000720 42 1 0.000000326 -0.000002485 0.000003131 43 1 0.000000601 -0.000003731 -0.000001950 44 1 -0.000000194 0.000001404 0.000005637 45 1 0.000000371 -0.000002695 -0.000002076 46 1 -0.000000281 0.000001481 -0.000000368 47 1 0.000000211 -0.000001545 -0.000001654 48 1 -0.000000414 0.000002599 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001552 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 0.000000090 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= 4.09D-12 DEPred=-7.25D-11 R=-5.65D-02 Trust test=-5.65D-02 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00225 0.00298 0.00349 0.00454 0.00606 Eigenvalues --- 0.00844 0.01009 0.01181 0.01486 0.01542 Eigenvalues --- 0.01721 0.01862 0.01954 0.02093 0.02103 Eigenvalues --- 0.02150 0.02166 0.02182 0.02198 0.02208 Eigenvalues --- 0.02212 0.02213 0.02220 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02298 0.02325 0.02472 Eigenvalues --- 0.02516 0.02703 0.02804 0.03555 0.03907 Eigenvalues --- 0.04948 0.05130 0.05288 0.05565 0.05619 Eigenvalues --- 0.05690 0.05933 0.06491 0.06505 0.06804 Eigenvalues --- 0.07785 0.08231 0.08303 0.09324 0.12351 Eigenvalues --- 0.14544 0.14892 0.15398 0.15898 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16084 0.16165 0.16339 0.17091 Eigenvalues --- 0.17591 0.19415 0.20177 0.21980 0.22202 Eigenvalues --- 0.22774 0.23139 0.23316 0.23983 0.24046 Eigenvalues --- 0.24297 0.24772 0.24827 0.24982 0.25179 Eigenvalues --- 0.25277 0.25871 0.26125 0.26710 0.27507 Eigenvalues --- 0.28535 0.29295 0.29762 0.30544 0.31993 Eigenvalues --- 0.32538 0.32724 0.33589 0.34514 0.34540 Eigenvalues --- 0.34548 0.34666 0.34725 0.34896 0.35044 Eigenvalues --- 0.35476 0.35489 0.35525 0.35641 0.35670 Eigenvalues --- 0.35716 0.35755 0.36002 0.36053 0.36288 Eigenvalues --- 0.36339 0.40241 0.41550 0.42031 0.42679 Eigenvalues --- 0.42914 0.43482 0.44636 0.45859 0.46545 Eigenvalues --- 0.46808 0.46915 0.47406 0.47792 0.47816 Eigenvalues --- 0.48114 0.49253 0.49443 0.50132 0.51947 Eigenvalues --- 0.52355 0.53532 0.54937 0.56439 0.61205 Eigenvalues --- 0.63676 0.65476 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.04361509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61373 0.38627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 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3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02467 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13631 0.00000 -0.00000 0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 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 0.000029 0.000004 NO Predicted change in Energy=-3.015763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707112 2.595518 2 9 0 -3.549906 -0.986256 1.770197 3 9 0 -6.992730 -0.953914 -1.394692 4 8 0 -0.814903 0.232492 -1.269214 5 7 0 -2.113613 2.018081 0.699683 6 7 0 1.554234 -1.055081 0.250578 7 7 0 -1.845313 2.724892 -0.422784 8 7 0 -3.653260 3.571436 0.626093 9 7 0 8.627955 0.998989 -1.668094 10 6 0 -1.513031 -0.224054 -0.137167 11 6 0 -0.879501 -1.583702 0.285855 12 6 0 -1.361792 0.816089 1.000594 13 6 0 -2.998514 -0.432731 -0.467579 14 6 0 -0.817884 -2.562547 -0.891204 15 6 0 0.487908 -1.412391 0.896633 16 6 0 -3.943215 -0.798717 0.489560 17 6 0 -3.470734 -0.253377 -1.767727 18 6 0 2.656782 -0.986620 1.076198 19 6 0 -5.286717 -0.979873 0.211878 20 6 0 -4.810251 -0.424938 -2.099536 21 6 0 -3.197506 2.528919 1.301385 22 6 0 2.414569 -1.304185 2.384055 23 6 0 -5.696304 -0.785236 -1.097864 24 6 0 3.951401 -0.574437 0.500169 25 6 0 -2.795533 3.643942 -0.420659 26 6 0 5.149794 -0.724801 1.208860 27 6 0 3.986541 -0.017675 -0.784029 28 6 0 6.354429 -0.319819 0.656991 29 6 0 5.185969 0.388791 -1.347109 30 6 0 6.375616 0.240330 -0.625637 31 6 0 7.621262 0.659686 -1.202541 32 1 0 -1.532486 -2.000848 1.057456 33 1 0 -0.306865 1.078883 1.099848 34 1 0 -1.726901 0.428183 1.950453 35 1 0 -0.157112 -2.177645 -1.668633 36 1 0 -1.813181 -2.713639 -1.315804 37 1 0 -0.436472 -3.528698 -0.552635 38 1 0 -1.008384 1.180261 -1.368685 39 1 0 -2.756864 0.021763 -2.534260 40 1 0 -5.984099 -1.260599 0.990657 41 1 0 -5.164515 -0.283302 -3.113217 42 1 0 -3.605929 2.119112 2.213735 43 1 0 3.099174 -1.311041 3.219134 44 1 0 -2.864407 4.390476 -1.198556 45 1 0 5.150994 -1.172846 2.196310 46 1 0 3.059638 0.093892 -1.333937 47 1 0 7.278040 -0.440926 1.211343 48 1 0 5.205173 0.821612 -2.340848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072390 3.497853 6.084813 2.958298 0.000000 6 N 2.560200 5.325995 8.704467 3.095226 4.806154 7 N 5.961600 4.635452 6.401103 2.826702 1.353329 8 N 7.156740 4.700235 5.976154 4.774620 2.188342 9 N 9.349087 12.808722 15.744662 9.482310 11.046547 10 C 3.851478 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662308 2.937445 6.370068 2.406595 1.449334 13 C 5.013317 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126947 6.400775 2.820486 5.019162 15 C 1.745602 4.153149 7.837111 3.015601 4.309853 16 C 5.232673 1.352736 3.588040 3.734034 3.365404 17 C 6.249057 3.613902 3.610313 2.745546 3.617930 18 C 2.534771 6.245368 9.960896 4.363461 5.650368 19 C 6.540176 2.333433 2.343548 4.864215 4.392525 20 C 7.397003 4.108330 2.353686 4.133334 4.590842 21 C 5.939775 3.563766 5.814007 4.190268 1.340830 22 C 1.715963 6.004404 10.143909 5.112460 5.863360 23 C 7.495020 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619198 11.113438 5.147767 6.598890 25 C 7.097409 5.177612 6.301229 4.034964 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780729 27 C 4.968484 8.016249 11.036025 4.832376 6.599817 28 C 6.081088 9.988955 13.518807 7.444101 8.784949 29 C 6.286966 9.376772 12.252585 6.003413 7.754214 30 C 6.760403 10.283994 13.443599 7.219268 8.774046 31 C 8.191662 11.676527 14.704060 8.447238 10.011567 32 H 2.776256 2.367991 6.076460 3.303956 4.076457 33 H 3.337227 3.902753 7.419958 2.566503 2.075225 34 H 3.340730 2.314407 6.389768 3.352057 2.059550 35 H 4.386975 4.975541 6.949693 2.530017 5.200090 36 H 4.788842 3.939983 5.470885 3.111015 5.151856 37 H 3.828927 4.642525 7.093877 3.847499 5.928563 38 H 5.213364 4.583199 6.353564 0.972417 2.490305 39 H 6.455405 4.491476 4.493675 2.327222 3.854536 40 H 6.946826 2.570650 2.607926 5.835831 5.080853 41 H 8.349686 5.191227 2.597194 4.752422 5.398386 42 H 5.817856 3.137384 5.825346 4.845626 2.128279 43 H 2.453020 6.812868 11.102317 6.152054 6.678610 44 H 8.044390 6.180020 6.756036 4.636193 3.129738 45 H 4.441314 8.713326 12.665436 7.041077 8.074430 46 H 4.896159 7.381629 10.107012 3.877560 5.882231 47 H 6.782586 10.856064 14.515835 8.491313 9.721710 48 H 7.107837 9.839740 12.362708 6.143027 8.015048 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687324 12.755745 0.000000 10 C 3.201417 2.981320 4.423673 10.328562 0.000000 11 C 2.490733 4.472018 5.863868 10.043900 1.558509 12 C 3.544997 2.429676 3.603195 10.341682 1.548958 13 C 4.650869 3.361913 4.202161 11.775647 1.536027 14 C 3.033655 5.406666 6.925842 10.124820 2.553498 15 C 1.296962 4.929695 6.485444 8.868650 2.546496 16 C 5.508610 4.201117 4.381889 12.881054 2.574649 17 C 5.474175 3.649788 4.515848 12.163743 2.547977 18 C 1.379111 6.024212 7.797121 6.865034 4.409207 19 C 6.841474 5.096209 4.853264 14.179856 3.864428 20 C 6.813720 4.639373 4.973800 13.520321 3.842252 21 C 6.043864 2.199907 1.323091 12.288207 3.533518 22 C 2.313861 6.500646 7.980016 7.767283 4.790541 23 C 7.379798 5.254223 5.111423 14.446212 4.328699 24 C 2.457585 6.733447 8.662273 5.389545 5.512621 25 C 6.438312 1.321959 1.355227 11.791860 4.084921 26 C 3.735698 7.968323 9.812799 4.831762 6.815848 27 C 2.839497 6.454664 8.557845 4.833002 5.541328 28 C 4.873156 8.813169 10.737628 3.509159 7.908021 29 C 4.222188 7.466637 9.599725 3.510362 6.834921 30 C 5.068685 8.590569 10.641496 2.595248 7.917387 31 C 6.469993 9.720552 11.787155 1.159870 9.238578 32 H 3.327667 4.962015 5.977801 10.939022 2.141144 33 H 2.956138 2.719297 4.199478 9.354085 2.163952 34 H 3.981895 3.304716 3.917247 10.983749 2.197568 35 H 2.805749 5.332638 7.109202 9.341756 2.828502 36 H 4.067413 5.511455 6.830741 11.087156 2.770796 37 H 3.275186 6.411637 7.883465 10.193529 3.500324 38 H 3.766402 1.995260 4.085611 9.642694 1.934789 39 H 5.244091 3.549107 4.836479 11.459465 2.711752 40 H 7.577362 5.917052 5.377200 15.022877 4.726188 41 H 7.553301 5.225396 5.579008 13.927128 4.711021 42 H 6.368420 3.227688 2.152230 12.883757 3.923951 43 H 3.356289 7.348488 8.726844 7.732313 5.806783 44 H 7.160899 2.101082 2.149991 11.991540 4.924089 45 H 4.091017 8.426169 10.123669 5.633804 7.124223 46 H 2.469225 5.640116 7.810123 5.651285 4.737368 47 H 5.836284 9.794302 11.659111 3.490958 8.896542 48 H 4.854567 7.550550 9.738383 3.492778 7.147300 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491899 17 C 3.563910 3.640742 1.394828 3.624661 4.910496 18 C 3.672390 4.405044 5.888329 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867455 5.831145 20 C 4.741690 4.800294 2.438388 4.687049 6.166245 21 C 4.828883 2.528658 3.455460 6.032667 5.411102 22 C 3.915542 4.546474 6.180026 4.770697 2.436423 23 C 5.074822 5.075014 2.792774 5.196203 6.528079 24 C 4.939854 5.514889 7.018400 5.351129 3.585406 25 C 5.612362 3.474526 4.081993 6.530928 6.171122 26 C 6.159711 6.694659 8.324102 6.587925 4.722653 27 C 5.222591 5.699535 7.004528 5.437863 4.124354 28 C 7.352882 7.806946 9.420985 7.672601 5.972203 29 C 6.583860 6.969036 8.272499 6.705557 5.509121 30 C 7.536221 7.927396 9.399591 7.724836 6.301897 31 C 8.916898 9.250595 10.701083 9.038744 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864446 4.224427 3.066533 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753985 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163145 5.067391 3.424257 5.650332 6.474469 41 H 5.621929 5.709011 3.422469 5.387532 7.021654 42 H 4.986078 2.864565 3.751040 6.271505 5.564690 43 H 4.950588 5.417270 7.179490 5.814163 3.496140 44 H 6.467932 4.457618 4.880127 7.254464 7.021474 45 H 6.339204 6.913897 8.605728 6.862326 4.846743 46 H 4.577648 5.051796 6.142403 4.721002 3.722651 47 H 8.289025 8.733338 10.412801 8.629367 6.866490 48 H 7.050415 7.368194 8.507820 7.059123 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794999 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505468 4.151539 6.832453 4.226518 4.784609 22 C 6.653272 7.278618 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767530 1.475717 9.251504 9.140424 25 C 4.677915 4.178468 7.308244 5.290158 4.840817 26 C 9.121714 9.132131 2.510230 10.487126 10.499423 27 C 8.069268 7.525568 2.483457 9.376085 8.903930 28 C 10.310134 10.120153 3.780602 11.668337 11.500416 29 C 9.387520 8.690673 3.763105 10.676181 10.057470 30 C 10.430799 9.924653 4.269822 11.755865 11.302149 31 C 11.778254 11.143854 5.705176 13.088341 12.510935 32 H 2.753043 3.846052 4.310334 3.981413 4.815998 33 H 4.137738 4.473027 3.612488 5.461309 5.725209 34 H 2.924302 4.162973 4.688567 4.204469 5.161131 35 H 4.570976 3.833108 4.107388 5.593195 4.990928 36 H 3.385752 3.000767 5.355823 4.171956 3.851599 37 H 4.564671 4.627194 4.322439 5.532257 5.581771 38 H 3.997832 2.877103 4.909814 5.046632 4.191061 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405917 4.636705 7.082451 4.054157 5.150427 43 H 7.570224 8.315716 2.212043 8.914955 9.572483 44 H 5.562489 4.717729 8.035621 6.057852 5.271271 45 H 9.260541 9.533793 2.740515 10.626431 10.873824 46 H 7.291217 6.553971 2.671807 8.555943 7.924044 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712347 8.761018 4.630357 10.947215 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881879 0.000000 23 C 4.794165 8.841908 0.000000 24 C 7.834516 2.538387 9.781429 0.000000 25 C 2.090525 7.713336 5.337668 8.010229 0.000000 26 C 8.959502 3.032857 11.088844 1.400356 9.212463 27 C 7.902191 3.763371 9.718289 1.400137 7.715958 28 C 9.988494 4.412960 12.186726 2.421563 10.029683 29 C 9.048609 4.946555 10.948257 2.421653 8.669411 30 C 10.029742 5.208999 12.124605 2.794299 9.784507 31 C 11.260968 6.620431 13.396131 4.229676 10.864011 32 H 4.832244 4.221901 4.843604 5.693701 5.970240 33 H 3.240220 3.838542 6.111541 4.607159 3.883933 34 H 2.645196 4.510087 5.149833 5.945728 4.135850 35 H 6.341668 4.878602 5.739968 4.914657 6.512264 36 H 6.020835 5.792183 4.341069 6.411267 6.495009 37 H 6.910530 4.658438 5.957323 5.393467 7.551779 38 H 3.706805 5.654391 5.090493 5.583104 3.187849 39 H 4.603495 7.258904 3.369686 7.386747 4.193923 40 H 4.714032 8.513583 2.161183 9.971236 6.017748 41 H 5.591638 9.418318 2.143918 9.810263 5.318382 42 H 1.080340 6.927797 4.875612 8.203947 3.149902 43 H 7.620448 1.079855 9.811899 2.943067 8.517483 44 H 3.134654 8.551717 5.900660 8.601818 1.080361 45 H 9.176133 2.746000 11.343090 2.161946 9.653873 46 H 7.212914 4.024202 8.803131 2.146125 6.907964 47 H 10.888763 5.076792 13.182739 3.404427 10.992109 48 H 9.315888 5.884827 11.089147 3.404744 8.698504 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146844 8.074011 7.525286 8.390099 33 H 5.748069 4.815057 6.820948 6.052690 6.952412 34 H 7.012008 6.349771 8.218299 7.659192 8.504252 35 H 6.209184 4.755823 7.159624 5.936201 7.043506 36 H 7.668926 6.417771 8.736827 7.655988 8.732620 37 H 6.493926 5.651891 7.607656 6.898532 7.785592 38 H 6.942346 5.169734 7.782328 6.244750 7.480578 39 H 8.779724 6.966949 9.660043 8.039443 9.332353 40 H 11.148913 10.203335 12.378840 11.530657 12.554989 41 H 11.191973 9.446561 12.120309 10.521567 11.816805 42 H 9.260686 8.437894 10.372105 9.642152 10.546237 43 H 2.930857 4.299480 4.259552 5.300445 5.284326 44 H 9.807606 8.157151 10.517456 8.991335 10.145441 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266312 3.314918 0.000000 34 H 9.868288 2.595271 1.778606 0.000000 35 H 8.292815 3.058508 4.276902 4.727828 0.000000 36 H 10.020023 2.493837 4.742108 4.532871 1.776047 37 H 9.104505 2.475473 4.896662 4.856703 1.774496 38 H 8.646930 4.034885 2.568280 3.478299 3.477092 39 H 10.482649 4.300056 4.508518 4.619377 3.513605 40 H 13.914146 4.513235 6.141342 4.679415 6.470439 41 H 12.962099 5.791038 6.572840 6.161506 5.545219 42 H 11.825848 4.755021 3.634094 2.541517 6.740122 43 H 6.624519 5.157611 4.669498 5.284453 5.936722 44 H 11.129603 6.907433 4.773922 5.187480 7.119736 45 H 4.583949 6.830189 6.005060 7.066058 6.642544 46 H 4.598456 5.585186 4.269293 5.814630 3.952137 47 H 2.675067 8.948877 7.736475 9.076926 8.160389 48 H 2.675714 8.056724 6.502857 8.162334 6.180738 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139681 4.681541 2.399555 0.000000 40 H 4.982735 6.188877 6.023457 4.948185 0.000000 41 H 4.513167 6.280412 4.739075 2.495003 4.297512 42 H 6.247166 7.042445 4.523540 5.259586 4.309763 43 H 6.831118 5.625392 6.642794 8.316916 9.352780 44 H 7.182428 8.308153 3.712041 4.569609 6.816141 45 H 7.950391 6.657816 7.495615 9.291911 11.200518 46 H 5.623782 5.094740 4.210726 5.939502 9.435442 47 H 9.705771 8.494684 8.828908 10.721144 13.289278 48 H 7.925024 7.345139 6.299367 8.004449 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047909 0.000000 43 H 10.461524 7.598367 0.000000 44 H 5.549831 4.165655 9.358824 0.000000 45 H 11.635811 9.355266 2.296788 10.330650 0.000000 46 H 8.422874 7.817754 4.765067 7.319376 4.294304 47 H 13.173604 11.225835 4.717123 11.489965 2.455645 48 H 10.456951 10.003162 6.316395 8.897176 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187880089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766550451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3060 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000447 -0.000003001 -0.000001982 2 9 0.000000314 -0.000001997 -0.000000380 3 9 -0.000000225 0.000001673 0.000000256 4 8 -0.000000191 0.000001403 0.000000550 5 7 0.000000221 -0.000000813 0.000002755 6 7 -0.000000032 -0.000000348 -0.000001376 7 7 -0.000000061 0.000000520 0.000003646 8 7 0.000000137 -0.000000678 0.000004828 9 7 -0.000000253 0.000001760 -0.000000279 10 6 -0.000000047 0.000000181 0.000000127 11 6 0.000000067 -0.000000379 -0.000001563 12 6 0.000000192 -0.000001132 0.000001297 13 6 -0.000000028 0.000000557 0.000000131 14 6 -0.000000187 0.000001026 -0.000002666 15 6 0.000000181 -0.000001046 -0.000001614 16 6 0.000000008 -0.000000544 -0.000000115 17 6 -0.000000311 0.000002038 0.000000415 18 6 0.000000165 -0.000001312 -0.000001540 19 6 0.000000047 -0.000000190 -0.000000089 20 6 -0.000000414 0.000002429 0.000000494 21 6 0.000000246 -0.000001471 0.000003525 22 6 0.000000387 -0.000002786 -0.000001767 23 6 -0.000000194 0.000001319 0.000000187 24 6 0.000000114 -0.000000647 -0.000001223 25 6 0.000000031 0.000000466 0.000004685 26 6 0.000000245 -0.000001519 -0.000001626 27 6 -0.000000145 0.000000836 -0.000000610 28 6 0.000000113 -0.000000861 -0.000001440 29 6 -0.000000161 0.000001458 -0.000000354 30 6 -0.000000068 0.000000602 -0.000000750 31 6 -0.000000296 0.000001199 -0.000000441 32 1 0.000000154 -0.000001212 -0.000001914 33 1 0.000000209 -0.000001293 0.000001389 34 1 0.000000359 -0.000002228 0.000000896 35 1 -0.000000323 0.000001876 -0.000002361 36 1 -0.000000267 0.000001499 -0.000002681 37 1 -0.000000140 0.000000611 -0.000003854 38 1 -0.000000236 0.000001566 0.000001615 39 1 -0.000000445 0.000002908 0.000000602 40 1 0.000000161 -0.000001067 -0.000000290 41 1 -0.000000537 0.000003604 0.000000692 42 1 0.000000428 -0.000002525 0.000003168 43 1 0.000000562 -0.000003750 -0.000001937 44 1 -0.000000149 0.000001396 0.000005620 45 1 0.000000369 -0.000002613 -0.000002147 46 1 -0.000000246 0.000001443 -0.000000335 47 1 0.000000200 -0.000001513 -0.000001676 48 1 -0.000000401 0.000002557 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001545 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 0.000000023 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= 4.59D-11 DEPred=-3.02D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00231 0.00294 0.00342 0.00489 0.00606 Eigenvalues --- 0.00852 0.01000 0.01200 0.01493 0.01536 Eigenvalues --- 0.01718 0.01861 0.01953 0.02092 0.02102 Eigenvalues --- 0.02151 0.02166 0.02184 0.02198 0.02208 Eigenvalues --- 0.02211 0.02213 0.02220 0.02250 0.02262 Eigenvalues --- 0.02276 0.02286 0.02298 0.02326 0.02474 Eigenvalues --- 0.02518 0.02692 0.02800 0.03554 0.03900 Eigenvalues --- 0.04945 0.05161 0.05280 0.05554 0.05619 Eigenvalues --- 0.05689 0.05942 0.06495 0.06500 0.06795 Eigenvalues --- 0.07780 0.08259 0.08310 0.09320 0.12366 Eigenvalues --- 0.14449 0.15053 0.15420 0.15907 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16081 0.16166 0.16349 0.17098 Eigenvalues --- 0.17610 0.19509 0.20388 0.21967 0.22137 Eigenvalues --- 0.22776 0.23024 0.23308 0.24020 0.24038 Eigenvalues --- 0.24281 0.24772 0.24826 0.24987 0.25205 Eigenvalues --- 0.25344 0.25871 0.26135 0.26695 0.27429 Eigenvalues --- 0.28612 0.29170 0.29736 0.30635 0.31970 Eigenvalues --- 0.32539 0.32761 0.33451 0.34513 0.34548 Eigenvalues --- 0.34579 0.34691 0.34753 0.34895 0.35067 Eigenvalues --- 0.35476 0.35489 0.35520 0.35640 0.35666 Eigenvalues --- 0.35714 0.35741 0.36004 0.36055 0.36285 Eigenvalues --- 0.36322 0.40221 0.41562 0.42044 0.42679 Eigenvalues --- 0.42913 0.43507 0.44525 0.45885 0.46480 Eigenvalues --- 0.46789 0.46911 0.47434 0.47785 0.47808 Eigenvalues --- 0.48118 0.49113 0.49461 0.50098 0.51932 Eigenvalues --- 0.52330 0.53529 0.54955 0.56441 0.61190 Eigenvalues --- 0.63853 0.65395 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.05338500D-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= 2.31115111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35949 -0.00000 0.00000 0.00000 0.00000 1.35949 D8 3.03701 -0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000008 0.000004 NO Predicted change in Energy=-2.135715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707111 2.595522 2 9 0 -3.549909 -0.986255 1.770197 3 9 0 -6.992728 -0.953913 -1.394696 4 8 0 -0.814901 0.232491 -1.269209 5 7 0 -2.113612 2.018082 0.699683 6 7 0 1.554234 -1.055082 0.250581 7 7 0 -1.845305 2.724894 -0.422782 8 7 0 -3.653264 3.571431 0.626079 9 7 0 8.627952 0.998992 -1.668098 10 6 0 -1.513031 -0.224054 -0.137163 11 6 0 -0.879501 -1.583702 0.285860 12 6 0 -1.361793 0.816089 1.000597 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817885 -2.562548 -0.891197 15 6 0 0.487908 -1.412391 0.896637 16 6 0 -3.943216 -0.798716 0.489560 17 6 0 -3.470731 -0.253378 -1.767726 18 6 0 2.656783 -0.986621 1.076199 19 6 0 -5.286717 -0.979873 0.211876 20 6 0 -4.810247 -0.424938 -2.099537 21 6 0 -3.197513 2.528916 1.301375 22 6 0 2.414571 -1.304184 2.384057 23 6 0 -5.696302 -0.785236 -1.097866 24 6 0 3.951401 -0.574438 0.500169 25 6 0 -2.795528 3.643941 -0.420665 26 6 0 5.149796 -0.724814 1.208853 27 6 0 3.986537 -0.017662 -0.784024 28 6 0 6.354431 -0.319831 0.656983 29 6 0 5.185964 0.388804 -1.347105 30 6 0 6.375614 0.240332 -0.625640 31 6 0 7.621259 0.659689 -1.202544 32 1 0 -1.532486 -2.000847 1.057462 33 1 0 -0.306867 1.078883 1.099854 34 1 0 -1.726904 0.428185 1.950456 35 1 0 -0.157115 -2.177647 -1.668628 36 1 0 -1.813182 -2.713642 -1.315796 37 1 0 -0.436472 -3.528699 -0.552628 38 1 0 -1.008380 1.180260 -1.368681 39 1 0 -2.756860 0.021763 -2.534258 40 1 0 -5.984101 -1.260597 0.990654 41 1 0 -5.164510 -0.283301 -3.113218 42 1 0 -3.605943 2.119107 2.213721 43 1 0 3.099177 -1.311039 3.219135 44 1 0 -2.864398 4.390475 -1.198562 45 1 0 5.150999 -1.172870 2.196298 46 1 0 3.059633 0.093914 -1.333927 47 1 0 7.278044 -0.440947 1.211330 48 1 0 5.205166 0.821636 -2.340840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602027 4.266568 6.291967 0.000000 5 N 5.072392 3.497855 6.084812 2.958297 0.000000 6 N 2.560201 5.325997 8.704465 3.095223 4.806155 7 N 5.961599 4.635457 6.401109 2.826702 1.353329 8 N 7.156745 4.700234 5.976143 4.774615 2.188342 9 N 9.349087 12.808723 15.744657 9.482305 11.046544 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371220 2.391855 3.829769 12 C 3.662310 2.937445 6.370068 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126945 6.400773 2.820487 5.019161 15 C 1.745602 4.153151 7.837112 3.015599 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245371 9.960896 4.363457 5.650369 19 C 6.540181 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590841 21 C 5.939781 3.563763 5.813996 4.190264 1.340830 22 C 1.715963 6.004409 10.143911 5.112456 5.863362 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619200 11.113436 5.147763 6.598890 25 C 7.097410 5.177614 6.301228 4.034960 2.088925 26 C 4.707195 8.721716 12.420622 6.529536 7.780735 27 C 4.968483 8.016248 11.036020 4.832369 6.599808 28 C 6.081089 9.988959 13.518805 7.444097 8.784953 29 C 6.286966 9.376771 12.252579 6.003406 7.754206 30 C 6.760403 10.283995 13.443594 7.219262 8.774044 31 C 8.191661 11.676528 14.704055 8.447232 10.011564 32 H 2.776257 2.367991 6.076462 3.303956 4.076457 33 H 3.337227 3.902753 7.419958 2.566503 2.075225 34 H 3.340735 2.314407 6.389767 3.352057 2.059550 35 H 4.386976 4.975539 6.949689 2.530017 5.200089 36 H 4.788842 3.939979 5.470883 3.111018 5.151856 37 H 3.828927 4.642524 7.093877 3.847499 5.928563 38 H 5.213361 4.583199 6.353565 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854534 40 H 6.946831 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398385 42 H 5.817865 3.137376 5.825327 4.845621 2.128278 43 H 2.453020 6.812873 11.102320 6.152050 6.678612 44 H 8.044390 6.180024 6.756039 4.636190 3.129739 45 H 4.441315 8.713333 12.665436 7.041075 8.074441 46 H 4.896158 7.381625 10.107006 3.877551 5.882215 47 H 6.782586 10.856069 14.515833 8.491310 9.721718 48 H 7.107836 9.839737 12.362701 6.143019 8.015034 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687313 12.755742 0.000000 10 C 3.201416 2.981322 4.423669 10.328559 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544999 2.429676 3.603195 10.341682 1.548958 13 C 4.650868 3.361918 4.202154 11.775643 1.536026 14 C 3.033654 5.406667 6.925836 10.124820 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508610 4.201122 4.381883 12.881052 2.574649 17 C 5.474172 3.649793 4.515837 12.163736 2.547977 18 C 1.379111 6.024208 7.797124 6.865034 4.409206 19 C 6.841474 5.096215 4.853257 14.179853 3.864428 20 C 6.813718 4.639378 4.973787 13.520315 3.842252 21 C 6.043865 2.199906 1.323091 12.288208 3.533513 22 C 2.313861 6.500643 7.980021 7.767283 4.790541 23 C 7.379796 5.254229 5.111413 14.446207 4.328699 24 C 2.457585 6.733441 8.662275 5.389545 5.512619 25 C 6.438309 1.321959 1.355227 11.791851 4.084919 26 C 3.735697 7.968323 9.812809 4.831762 6.815848 27 C 2.839498 6.454650 8.557836 4.833002 5.541325 28 C 4.873156 8.813167 10.737636 3.509159 7.908020 29 C 4.222188 7.466622 9.599715 3.510362 6.834917 30 C 5.068685 8.590560 10.641495 2.595248 7.917385 31 C 6.469993 9.720542 11.787153 1.159870 9.238576 32 H 3.327667 4.962016 5.977798 10.939022 2.141144 33 H 2.956140 2.719295 4.199480 9.354086 2.163952 34 H 3.981899 3.304716 3.917248 10.983752 2.197569 35 H 2.805749 5.332638 7.109194 9.341758 2.828501 36 H 4.067413 5.511459 6.830733 11.087157 2.770796 37 H 3.275184 6.411638 7.883461 10.193529 3.500324 38 H 3.766398 1.995260 4.085606 9.642686 1.934789 39 H 5.244087 3.549110 4.836467 11.459457 2.711753 40 H 7.577363 5.917057 5.377194 15.022876 4.726188 41 H 7.553298 5.225400 5.578994 13.927120 4.711021 42 H 6.368423 3.227688 2.152230 12.883763 3.923945 43 H 3.356289 7.348484 8.726850 7.732312 5.806783 44 H 7.160895 2.101082 2.149991 11.991527 4.924088 45 H 4.091016 8.426174 10.123686 5.633804 7.124225 46 H 2.469227 5.640094 7.810105 5.651285 4.737362 47 H 5.836283 9.794302 11.659124 3.490957 8.896542 48 H 4.854569 7.550529 9.738366 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845164 4.491900 17 C 3.563910 3.640741 1.394828 3.624660 4.910496 18 C 3.672389 4.405046 5.888328 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867452 5.831146 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828880 2.528658 3.455452 6.032662 5.411103 22 C 3.915542 4.546476 6.180027 4.770696 2.436423 23 C 5.074823 5.075014 2.792775 5.196201 6.528080 24 C 4.939853 5.514891 7.018398 5.351128 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159710 6.694666 8.324102 6.587921 4.722652 27 C 5.222591 5.699531 7.004524 5.437868 4.124354 28 C 7.352881 7.806951 9.420984 7.672598 5.972203 29 C 6.583861 6.969032 8.272494 6.705561 5.509121 30 C 7.536221 7.927396 9.399588 7.724836 6.301897 31 C 8.916898 9.250595 10.701080 9.038744 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066536 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777948 3.753982 39 H 3.749008 3.882315 2.129819 3.624629 4.935216 40 H 5.163145 5.067392 3.424257 5.650329 6.474471 41 H 5.621929 5.709011 3.422469 5.387531 7.021654 42 H 4.986074 2.864565 3.751028 6.271497 5.564692 43 H 4.950588 5.417272 7.179491 5.814162 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021472 45 H 6.339202 6.913907 8.605729 6.862318 4.846742 46 H 4.577650 5.051786 6.142397 4.721011 3.722652 47 H 8.289024 8.733345 10.412800 8.629361 6.866489 48 H 7.050417 7.368187 8.507814 7.059130 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505460 4.151528 6.832458 4.226509 4.784597 22 C 6.653275 7.278618 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897809 7.767526 1.475717 9.251504 9.140421 25 C 4.677916 4.178465 7.308242 5.290159 4.840814 26 C 9.121717 9.132128 2.510230 10.487127 10.499421 27 C 8.069266 7.525562 2.483457 9.376082 8.903924 28 C 10.310135 10.120150 3.780602 11.668338 11.500412 29 C 9.387517 8.690667 3.763104 10.676177 10.057464 30 C 10.430798 9.924647 4.269821 11.755863 11.302144 31 C 11.778253 11.143848 5.705175 13.088338 12.510929 32 H 2.753044 3.846054 4.310334 3.981414 4.816000 33 H 4.137738 4.473027 3.612490 5.461309 5.725209 34 H 2.924301 4.162972 4.688573 4.204468 5.161130 35 H 4.570972 3.833104 4.107388 5.593191 4.990923 36 H 3.385748 3.000768 5.355822 4.171952 3.851599 37 H 4.564670 4.627194 4.322437 5.532257 5.581771 38 H 3.997833 2.877104 4.909809 5.046633 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405903 4.636690 7.082460 4.054141 5.150409 43 H 7.570228 8.315715 2.212043 8.914959 9.572483 44 H 5.562492 4.717728 8.035617 6.057855 5.271270 45 H 9.260544 9.533791 2.740515 10.626434 10.873823 46 H 7.291212 6.553964 2.671807 8.555938 7.924038 47 H 11.250138 11.155542 4.655327 12.615965 12.533510 48 H 9.712342 8.761010 4.630357 10.947210 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794153 8.841909 0.000000 24 C 7.834520 2.538387 9.781427 0.000000 25 C 2.090525 7.713336 5.337668 8.010225 0.000000 26 C 8.959514 3.032858 11.088844 1.400356 9.212466 27 C 7.902185 3.763369 9.718284 1.400137 7.715944 28 C 9.988505 4.412961 12.186725 2.421563 10.029684 29 C 9.048603 4.946554 10.948252 2.421653 8.669396 30 C 10.029744 5.208998 12.124601 2.794299 9.784499 31 C 11.260970 6.620430 13.396126 4.229676 10.864003 32 H 4.832242 4.221901 4.843606 5.693701 5.970240 33 H 3.240223 3.838543 6.111540 4.607161 3.883933 34 H 2.645197 4.510092 5.149832 5.945732 4.135850 35 H 6.341662 4.878602 5.739963 4.914658 6.512260 36 H 6.020828 5.792183 4.341067 6.411267 6.495008 37 H 6.910526 4.658436 5.957322 5.393465 7.551776 38 H 3.706801 5.654388 5.090494 5.583098 3.187845 39 H 4.603485 7.258902 3.369686 7.386743 4.193918 40 H 4.714025 8.513587 2.161183 9.971238 6.017750 41 H 5.591625 9.418318 2.143918 9.810258 5.318379 42 H 1.080340 6.927808 4.875594 8.203956 3.149902 43 H 7.620457 1.079855 9.811902 2.943067 8.517483 44 H 3.134654 8.551714 5.900662 8.601811 1.080361 45 H 9.176151 2.746003 11.343091 2.161946 9.653883 46 H 7.212900 4.024200 8.803126 2.146125 6.907941 47 H 10.888778 5.076793 13.182737 3.404427 10.992114 48 H 9.315876 5.884826 11.089140 3.404744 8.698482 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748076 4.815052 6.820954 6.052686 6.952413 34 H 7.012018 6.349770 8.218307 7.659191 8.504256 35 H 6.209181 4.755829 7.159621 5.936206 7.043507 36 H 7.668922 6.417775 8.736824 7.655992 8.732621 37 H 6.493918 5.651896 7.607651 6.898537 7.785592 38 H 6.942343 5.169724 7.782324 6.244739 7.480571 39 H 8.779719 6.966942 9.660038 8.039435 9.332346 40 H 11.148916 10.203332 12.378842 11.530655 12.554989 41 H 11.191968 9.446554 12.120303 10.521559 11.816798 42 H 9.260703 8.437892 10.372121 9.642150 10.546243 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807606 8.157134 10.517453 8.991316 10.145430 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266313 3.314917 0.000000 34 H 9.868290 2.595271 1.778606 0.000000 35 H 8.292816 3.058508 4.276904 4.727829 0.000000 36 H 10.020023 2.493837 4.742109 4.532871 1.776047 37 H 9.104505 2.475474 4.896663 4.856704 1.774496 38 H 8.646922 4.034885 2.568280 3.478299 3.477091 39 H 10.482641 4.300057 4.508519 4.619377 3.513602 40 H 13.914145 4.513237 6.141342 4.679415 6.470435 41 H 12.962091 5.791040 6.572840 6.161505 5.545214 42 H 11.825854 4.755016 3.634098 2.541518 6.740115 43 H 6.624518 5.157612 4.669498 5.284459 5.936722 44 H 11.129590 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830187 6.005071 7.066071 6.642537 46 H 4.598456 5.585187 4.269282 5.814623 3.952148 47 H 2.675067 8.948876 7.736483 9.076937 8.160384 48 H 2.675714 8.056725 6.502850 8.162329 6.180746 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139684 4.681542 2.399556 0.000000 40 H 4.982731 6.188876 6.023458 4.948185 0.000000 41 H 4.513167 6.280412 4.739076 2.495002 4.297512 42 H 6.247155 7.042439 4.523536 5.259572 4.309748 43 H 6.831118 5.625391 6.642789 8.316914 9.352786 44 H 7.182428 8.308151 3.712038 4.569606 6.816145 45 H 7.950384 6.657804 7.495615 9.291907 11.200523 46 H 5.623791 5.094752 4.210710 5.939494 9.435438 47 H 9.705766 8.494675 8.828906 10.721139 13.289281 48 H 7.925031 7.345147 6.299354 8.004441 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047891 0.000000 43 H 10.461523 7.598381 0.000000 44 H 5.549830 4.165655 9.358821 0.000000 45 H 11.635808 9.355289 2.296793 10.330657 0.000000 46 H 8.422867 7.817743 4.765063 7.319351 4.294304 47 H 13.173599 11.225855 4.717125 11.489967 2.455646 48 H 10.456942 10.003154 6.316392 8.897150 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190611373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769281514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2444 948. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000398 -0.000003009 -0.000001997 2 9 0.000000296 -0.000001995 -0.000000409 3 9 -0.000000254 0.000001667 0.000000248 4 8 -0.000000218 0.000001444 0.000000499 5 7 0.000000135 -0.000000795 0.000002760 6 7 0.000000065 -0.000000347 -0.000001319 7 7 0.000000001 0.000000447 0.000003370 8 7 0.000000247 -0.000000714 0.000004851 9 7 -0.000000332 0.000001731 -0.000000244 10 6 0.000000023 0.000000119 0.000000116 11 6 0.000000036 -0.000000341 -0.000001552 12 6 0.000000210 -0.000001191 0.000001262 13 6 -0.000000078 0.000000577 0.000000110 14 6 -0.000000190 0.000000978 -0.000002701 15 6 0.000000156 -0.000001054 -0.000001579 16 6 0.000000070 -0.000000555 -0.000000031 17 6 -0.000000327 0.000002059 0.000000410 18 6 0.000000145 -0.000001273 -0.000001535 19 6 0.000000016 -0.000000184 -0.000000104 20 6 -0.000000387 0.000002435 0.000000474 21 6 0.000000223 -0.000001348 0.000003579 22 6 0.000000444 -0.000002782 -0.000001812 23 6 -0.000000182 0.000001318 0.000000190 24 6 0.000000103 -0.000000664 -0.000001235 25 6 -0.000000083 0.000000463 0.000004890 26 6 0.000000182 -0.000001443 -0.000001632 27 6 -0.000000151 0.000000777 -0.000000632 28 6 0.000000074 -0.000000905 -0.000001254 29 6 -0.000000312 0.000001407 -0.000000390 30 6 -0.000000160 0.000000584 -0.000000744 31 6 0.000000014 0.000001303 -0.000000578 32 1 0.000000171 -0.000001217 -0.000001917 33 1 0.000000211 -0.000001260 0.000001392 34 1 0.000000344 -0.000002238 0.000000905 35 1 -0.000000320 0.000001883 -0.000002345 36 1 -0.000000271 0.000001502 -0.000002677 37 1 -0.000000148 0.000000610 -0.000003849 38 1 -0.000000225 0.000001565 0.000001637 39 1 -0.000000427 0.000002902 0.000000611 40 1 0.000000166 -0.000001075 -0.000000280 41 1 -0.000000543 0.000003604 0.000000692 42 1 0.000000429 -0.000002485 0.000003165 43 1 0.000000560 -0.000003755 -0.000001940 44 1 -0.000000131 0.000001360 0.000005630 45 1 0.000000375 -0.000002603 -0.000002137 46 1 -0.000000210 0.000001438 -0.000000323 47 1 0.000000236 -0.000001506 -0.000001674 48 1 -0.000000384 0.000002566 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 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= -6.28D-11 DEPred=-2.14D-12 R= 2.94D+01 Trust test= 2.94D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00293 0.00364 0.00510 0.00610 Eigenvalues --- 0.00853 0.00999 0.01196 0.01488 0.01547 Eigenvalues --- 0.01730 0.01865 0.01953 0.02093 0.02102 Eigenvalues --- 0.02151 0.02166 0.02186 0.02199 0.02209 Eigenvalues --- 0.02211 0.02214 0.02221 0.02250 0.02262 Eigenvalues --- 0.02275 0.02286 0.02298 0.02324 0.02470 Eigenvalues --- 0.02517 0.02712 0.02806 0.03520 0.03913 Eigenvalues --- 0.04955 0.05144 0.05275 0.05550 0.05619 Eigenvalues --- 0.05688 0.05909 0.06486 0.06491 0.06760 Eigenvalues --- 0.07792 0.08269 0.08376 0.09317 0.12353 Eigenvalues --- 0.14423 0.15114 0.15478 0.15899 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16026 0.16081 0.16166 0.16360 0.17098 Eigenvalues --- 0.17702 0.19531 0.20048 0.21970 0.22109 Eigenvalues --- 0.22778 0.23027 0.23310 0.24006 0.24077 Eigenvalues --- 0.24305 0.24784 0.24827 0.24980 0.25180 Eigenvalues --- 0.25315 0.25874 0.26138 0.26704 0.27421 Eigenvalues --- 0.28590 0.29165 0.29736 0.30679 0.32008 Eigenvalues --- 0.32531 0.32706 0.33392 0.34514 0.34548 Eigenvalues --- 0.34596 0.34699 0.34778 0.34894 0.35060 Eigenvalues --- 0.35480 0.35489 0.35523 0.35640 0.35666 Eigenvalues --- 0.35715 0.35741 0.36010 0.36059 0.36293 Eigenvalues --- 0.36306 0.40332 0.41581 0.42083 0.42689 Eigenvalues --- 0.42933 0.43513 0.44522 0.45890 0.46448 Eigenvalues --- 0.46777 0.46905 0.47406 0.47785 0.47825 Eigenvalues --- 0.48109 0.49155 0.49473 0.50055 0.51944 Eigenvalues --- 0.52326 0.53548 0.54944 0.56440 0.61153 Eigenvalues --- 0.63946 0.65302 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.45190081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07041958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 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D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.566217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760039 -1.707117 2.595512 2 9 0 -3.549906 -0.986255 1.770194 3 9 0 -6.992730 -0.953905 -1.394693 4 8 0 -0.814903 0.232498 -1.269215 5 7 0 -2.113612 2.018078 0.699693 6 7 0 1.554235 -1.055084 0.250574 7 7 0 -1.845322 2.724891 -0.422775 8 7 0 -3.653262 3.571431 0.626117 9 7 0 8.627958 0.998984 -1.668093 10 6 0 -1.513031 -0.224053 -0.137169 11 6 0 -0.879500 -1.583703 0.285847 12 6 0 -1.361788 0.816086 1.000596 13 6 0 -2.998514 -0.432727 -0.467581 14 6 0 -0.817882 -2.562542 -0.891216 15 6 0 0.487907 -1.412394 0.896627 16 6 0 -3.943215 -0.798713 0.489557 17 6 0 -3.470733 -0.253372 -1.767729 18 6 0 2.656782 -0.986622 1.076196 19 6 0 -5.286717 -0.979868 0.211876 20 6 0 -4.810250 -0.424931 -2.099538 21 6 0 -3.197502 2.528914 1.301404 22 6 0 2.414567 -1.304188 2.384052 23 6 0 -5.696304 -0.785229 -1.097866 24 6 0 3.951401 -0.574439 0.500169 25 6 0 -2.795544 3.643940 -0.420641 26 6 0 5.149789 -0.724763 1.208877 27 6 0 3.986548 -0.017717 -0.784047 28 6 0 6.354424 -0.319782 0.657009 29 6 0 5.185976 0.388747 -1.347127 30 6 0 6.375618 0.240326 -0.625638 31 6 0 7.621264 0.659681 -1.202541 32 1 0 -1.532486 -2.000851 1.057445 33 1 0 -0.306862 1.078880 1.099847 34 1 0 -1.726893 0.428176 1.950454 35 1 0 -0.157107 -2.177639 -1.668642 36 1 0 -1.813178 -2.713631 -1.315820 37 1 0 -0.436473 -3.528696 -0.552650 38 1 0 -1.008390 1.180266 -1.368685 39 1 0 -2.756864 0.021768 -2.534261 40 1 0 -5.984100 -1.260594 0.990654 41 1 0 -5.164515 -0.283293 -3.113219 42 1 0 -3.605917 2.119105 2.213757 43 1 0 3.099169 -1.311047 3.219133 44 1 0 -2.864425 4.390475 -1.198537 45 1 0 5.150985 -1.172774 2.196343 46 1 0 3.059649 0.093820 -1.333969 47 1 0 7.278031 -0.440857 1.211375 48 1 0 5.205185 0.821536 -2.340880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447068 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072384 3.497846 6.084811 2.958300 0.000000 6 N 2.560200 5.325996 8.704467 3.095229 4.806156 7 N 5.961599 4.635442 6.401091 2.826702 1.353329 8 N 7.156732 4.700223 5.976151 4.774624 2.188342 9 N 9.349089 12.808722 15.744663 9.482311 11.046551 10 C 3.851476 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371220 2.391856 3.829769 12 C 3.662303 2.937443 6.370069 2.406595 1.449333 13 C 5.013315 2.370245 4.133392 2.419359 2.855176 14 C 3.921589 4.126952 6.400777 2.820486 5.019162 15 C 1.745602 4.153149 7.837111 3.015602 4.309852 16 C 5.232671 1.352736 3.588039 3.734034 3.365400 17 C 6.249055 3.613902 3.610313 2.745546 3.617933 18 C 2.534772 6.245366 9.960896 4.363462 5.650366 19 C 6.540174 2.333433 2.343548 4.864214 4.392521 20 C 7.397001 4.108330 2.353686 4.133334 4.590844 21 C 5.939765 3.563757 5.814011 4.190272 1.340830 22 C 1.715963 6.004401 10.143907 5.112459 5.863354 23 C 7.495017 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619197 11.113438 5.147768 6.598889 25 C 7.097405 5.177598 6.301216 4.034966 2.088925 26 C 4.707194 8.721705 12.420622 6.529536 7.780709 27 C 4.968486 8.016255 11.036026 4.832383 6.599841 28 C 6.081088 9.988950 13.518806 7.444099 8.784933 29 C 6.286968 9.376777 12.252586 6.003419 7.754236 30 C 6.760404 10.283994 13.443599 7.219269 8.774048 31 C 8.191663 11.676527 14.704060 8.447238 10.011570 32 H 2.776257 2.367994 6.076458 3.303956 4.076456 33 H 3.337225 3.902753 7.419958 2.566500 2.075226 34 H 3.340719 2.314407 6.389773 3.352057 2.059550 35 H 4.386975 4.975547 6.949699 2.530019 5.200092 36 H 4.788844 3.939991 5.470888 3.111013 5.151856 37 H 3.828931 4.642529 7.093877 3.847500 5.928563 38 H 5.213366 4.583195 6.353557 0.972417 2.490308 39 H 6.455403 4.491476 4.493675 2.327222 3.854541 40 H 6.946824 2.570651 2.607925 5.835831 5.080849 41 H 8.349684 5.191227 2.597195 4.752422 5.398390 42 H 5.817842 3.137379 5.825359 4.845630 2.128278 43 H 2.453019 6.812864 11.102314 6.152053 6.678603 44 H 8.044388 6.180006 6.756018 4.636195 3.129738 45 H 4.441313 8.713316 12.665435 7.041072 8.074396 46 H 4.896162 7.381640 10.107015 3.877574 5.882277 47 H 6.782585 10.856056 14.515834 8.491308 9.721684 48 H 7.107839 9.839749 12.362710 6.143036 8.015085 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611704 10.687337 12.755754 0.000000 10 C 3.201417 2.981318 4.423674 10.328562 0.000000 11 C 2.490732 4.472017 5.863868 10.043899 1.558509 12 C 3.544996 2.429677 3.603195 10.341682 1.548958 13 C 4.650870 3.361906 4.202160 11.775647 1.536027 14 C 3.033654 5.406665 6.925843 10.124816 2.553498 15 C 1.296962 4.929697 6.485443 8.868650 2.546496 16 C 5.508611 4.201106 4.381881 12.881054 2.574649 17 C 5.474175 3.649783 4.515853 12.163743 2.547977 18 C 1.379111 6.024216 7.797119 6.865035 4.409206 19 C 6.841475 5.096197 4.853256 14.179856 3.864427 20 C 6.813721 4.639366 4.973804 13.520322 3.842253 21 C 6.043863 2.199907 1.323091 12.288210 3.533519 22 C 2.313861 6.500647 7.980009 7.767285 4.790539 23 C 7.379798 5.254213 5.111421 14.446213 4.328699 24 C 2.457585 6.733454 8.662275 5.389546 5.512620 25 C 6.438317 1.321959 1.355227 11.791875 4.084919 26 C 3.735701 7.968311 9.812778 4.831762 6.815843 27 C 2.839493 6.454698 8.557876 4.833002 5.541334 28 C 4.873159 8.813161 10.737611 3.509159 7.908017 29 C 4.222185 7.466670 9.599755 3.510363 6.834926 30 C 5.068685 8.590580 10.641503 2.595248 7.917387 31 C 6.469992 9.720565 11.787163 1.159870 9.238578 32 H 3.327666 4.962012 5.977798 10.939022 2.141144 33 H 2.956137 2.719300 4.199479 9.354084 2.163951 34 H 3.981890 3.304716 3.917247 10.983745 2.197569 35 H 2.805746 5.332640 7.109206 9.341750 2.828504 36 H 4.067412 5.511450 6.830741 11.087151 2.770795 37 H 3.275186 6.411636 7.883465 10.193528 3.500324 38 H 3.766409 1.995262 4.085616 9.642702 1.934788 39 H 5.244091 3.549106 4.836489 11.459466 2.711753 40 H 7.577363 5.917039 5.377188 15.022878 4.726189 41 H 7.553301 5.225390 5.579015 13.927129 4.711021 42 H 6.368416 3.227688 2.152230 12.883754 3.923953 43 H 3.356289 7.348489 8.726835 7.732317 5.806781 44 H 7.160906 2.101082 2.149991 11.991562 4.924087 45 H 4.091024 8.426143 10.123629 5.633804 7.124215 46 H 2.469217 5.640174 7.810179 5.651285 4.737381 47 H 5.836288 9.794283 11.659080 3.490957 8.896535 48 H 4.854563 7.550599 9.738433 3.492779 7.147309 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528626 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169236 3.087475 1.393743 3.845170 4.491899 17 C 3.563908 3.640744 1.394828 3.624660 4.910495 18 C 3.672390 4.405040 5.888328 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867459 5.831145 20 C 4.741689 4.800296 2.438388 4.687049 6.166244 21 C 4.828883 2.528658 3.455463 6.032669 5.411099 22 C 3.915542 4.546468 6.180024 4.770698 2.436423 23 C 5.074822 5.075015 2.792775 5.196205 6.528079 24 C 4.939854 5.514886 7.018400 5.351128 3.585406 25 C 5.612361 3.474526 4.081987 6.530927 6.171123 26 C 6.159715 6.694642 8.324099 6.587938 4.722655 27 C 5.222586 5.699551 7.004532 5.437846 4.124352 28 C 7.352885 7.806932 9.420982 7.672611 5.972205 29 C 6.583856 6.969049 8.272502 6.705541 5.509119 30 C 7.536221 7.927395 9.399592 7.724833 6.301897 31 C 8.916897 9.250594 10.701084 9.038741 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181559 2.622862 34 H 2.745296 1.089039 2.864449 4.224427 3.066527 35 H 2.166711 4.187896 3.544129 1.090488 2.753588 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726466 38 H 3.223913 2.423017 2.715572 3.777947 3.753989 39 H 3.749005 3.882318 2.129819 3.624625 4.935216 40 H 5.163147 5.067392 3.424257 5.650337 6.474470 41 H 5.621927 5.709013 3.422469 5.387531 7.021653 42 H 4.986078 2.864565 3.751048 6.271508 5.564684 43 H 4.950588 5.417263 7.179487 5.814164 3.496139 44 H 6.467930 4.457618 4.880119 7.254463 7.021476 45 H 6.339212 6.913869 8.605724 6.862350 4.846748 46 H 4.577640 5.051829 6.142412 4.720968 3.722647 47 H 8.289029 8.733316 10.412796 8.629383 6.866493 48 H 7.050409 7.368218 8.507826 7.059097 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782881 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505466 4.151548 6.832448 4.226517 4.784618 22 C 6.653270 7.278616 1.367481 8.008327 8.548313 23 C 2.365040 2.384272 8.633721 1.386027 1.385010 24 C 7.897808 7.767530 1.475717 9.251503 9.140425 25 C 4.677903 4.178465 7.308247 5.290144 4.840811 26 C 9.121711 9.132130 2.510231 10.487123 10.499423 27 C 8.069273 7.525570 2.483457 9.376089 8.903932 28 C 10.310130 10.120152 3.780602 11.668334 11.500416 29 C 9.387524 8.690676 3.763105 10.676184 10.057472 30 C 10.430799 9.924653 4.269822 11.755865 11.302150 31 C 11.778254 11.143855 5.705176 13.088341 12.510936 32 H 2.753043 3.846049 4.310334 3.981412 4.815995 33 H 4.137738 4.473027 3.612484 5.461309 5.725209 34 H 2.924305 4.162977 4.688559 4.204472 5.161136 35 H 4.570981 3.833111 4.107386 5.593201 4.990931 36 H 3.385757 3.000764 5.355823 4.171961 3.851597 37 H 4.564673 4.627191 4.322442 5.532259 5.581769 38 H 3.997827 2.877098 4.909820 5.046626 4.191056 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838910 2.163361 8.900480 3.399471 1.083103 42 H 3.405921 4.636718 7.082441 4.054165 5.150442 43 H 7.570221 8.315713 2.212044 8.914952 9.572480 44 H 5.562475 4.717722 8.035627 6.057834 5.271259 45 H 9.260535 9.533792 2.740516 10.626426 10.873825 46 H 7.291226 6.553975 2.671807 8.555950 7.924047 47 H 11.250131 11.155543 4.655328 12.615959 12.533513 48 H 9.712354 8.761021 4.630357 10.947220 10.095587 21 22 23 24 25 21 C 0.000000 22 C 6.881868 0.000000 23 C 4.794169 8.841906 0.000000 24 C 7.834513 2.538388 9.781429 0.000000 25 C 2.090524 7.713334 5.337657 8.010236 0.000000 26 C 8.959478 3.032855 11.088843 1.400356 9.212449 27 C 7.902215 3.763374 9.718291 1.400137 7.715994 28 C 9.988474 4.412959 12.186725 2.421563 10.029673 29 C 9.048632 4.946558 10.948259 2.421653 8.669448 30 C 10.029743 5.209000 12.124605 2.794299 9.784519 31 C 11.260970 6.620433 13.396131 4.229677 10.864025 32 H 4.832243 4.221901 4.843602 5.693701 5.970237 33 H 3.240219 3.838538 6.111541 4.607156 3.883935 34 H 2.645196 4.510075 5.149838 5.945720 4.135849 35 H 6.341672 4.878601 5.739973 4.914654 6.512268 36 H 6.020838 5.792185 4.341071 6.411266 6.495005 37 H 6.910531 4.658442 5.957322 5.393468 7.551778 38 H 3.706810 5.654395 5.090487 5.583111 3.187851 39 H 4.603506 7.258902 3.369686 7.386748 4.193926 40 H 4.714028 8.513581 2.161183 9.971237 6.017731 41 H 5.591649 9.418317 2.143918 9.810263 5.318379 42 H 1.080340 6.927781 4.875625 8.203939 3.149901 43 H 7.620437 1.079855 9.811897 2.943069 8.517482 44 H 3.134653 8.551718 5.900643 8.601828 1.080361 45 H 9.176091 2.745995 11.343089 2.161946 9.653842 46 H 7.212962 4.024207 8.803135 2.146125 6.908025 47 H 10.888729 5.076790 13.182737 3.404427 10.992086 48 H 9.315928 5.884832 11.089150 3.404744 8.698560 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804714 6.146841 8.074014 7.525283 8.390099 33 H 5.748048 4.815076 6.820931 6.052705 6.952410 34 H 7.011987 6.349782 8.218280 7.659201 8.504247 35 H 6.209195 4.755801 7.159631 5.936181 7.043501 36 H 7.668937 6.417753 8.736835 7.655971 8.732616 37 H 6.493946 5.651870 7.607673 6.898513 7.785592 38 H 6.942343 5.169755 7.782327 6.244769 7.480586 39 H 8.779724 6.966951 9.660043 8.039445 9.332354 40 H 11.148911 10.203338 12.378837 11.530661 12.554990 41 H 11.191973 9.446561 12.120310 10.521568 11.816806 42 H 9.260656 8.437912 10.372079 9.642169 10.546232 43 H 2.930853 4.299487 4.259550 5.300452 5.284329 44 H 9.807595 8.157192 10.517449 8.991377 10.145458 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266311 3.314921 0.000000 34 H 9.868283 2.595271 1.778606 0.000000 35 H 8.292809 3.058508 4.276900 4.727828 0.000000 36 H 10.020018 2.493838 4.742106 4.532873 1.776047 37 H 9.104503 2.475472 4.896663 4.856701 1.774497 38 H 8.646938 4.034885 2.568282 3.478301 3.477094 39 H 10.482649 4.300052 4.508519 4.619381 3.513605 40 H 13.914146 4.513237 6.141342 4.679419 6.470446 41 H 12.962099 5.791034 6.572840 6.161511 5.545221 42 H 11.825844 4.755020 3.634092 2.541515 6.740127 43 H 6.624523 5.157612 4.669494 5.284441 5.936721 44 H 11.129622 6.907428 4.773924 5.187479 7.119739 45 H 4.583948 6.830196 6.005026 7.066025 6.642567 46 H 4.598456 5.585179 4.269333 5.814656 3.952095 47 H 2.675067 8.948882 7.736449 9.076900 8.160403 48 H 2.675714 8.056718 6.502884 8.162353 6.180707 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813245 0.000000 39 H 3.139673 4.681537 2.399551 0.000000 40 H 4.982743 6.188880 6.023451 4.948185 0.000000 41 H 4.513163 6.280409 4.739069 2.495003 4.297511 42 H 6.247172 7.042445 4.523545 5.259600 4.309768 43 H 6.831119 5.625396 6.642797 8.316914 9.352777 44 H 7.182422 8.308152 3.712042 4.569609 6.816121 45 H 7.950414 6.657853 7.495606 9.291911 11.200513 46 H 5.623749 5.094698 4.210762 5.939505 9.435449 47 H 9.705787 8.494710 8.828902 10.721144 13.289273 48 H 7.924997 7.345107 6.299394 8.004452 11.858941 41 42 43 44 45 41 H 0.000000 42 H 6.047926 0.000000 43 H 10.461521 7.598349 0.000000 44 H 5.549822 4.165655 9.358825 0.000000 45 H 11.635813 9.355217 2.296773 10.330621 0.000000 46 H 8.422875 7.817794 4.765076 7.319442 4.294304 47 H 13.173606 11.225796 4.717118 11.489945 2.455644 48 H 10.456952 10.003196 6.316404 8.897240 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189374092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768044407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000447 -0.000002972 -0.000001965 2 9 0.000000304 -0.000002014 -0.000000314 3 9 -0.000000388 0.000001660 0.000000192 4 8 -0.000000255 0.000001413 0.000000516 5 7 0.000000041 -0.000000761 0.000002839 6 7 -0.000000073 -0.000000385 -0.000001325 7 7 -0.000000179 0.000000495 0.000003751 8 7 0.000000235 -0.000000630 0.000004711 9 7 -0.000000380 0.000001719 -0.000000243 10 6 -0.000000071 0.000000181 0.000000189 11 6 0.000000099 -0.000000369 -0.000001567 12 6 0.000000229 -0.000001137 0.000001189 13 6 -0.000000128 0.000000480 0.000000241 14 6 -0.000000227 0.000001102 -0.000002610 15 6 0.000000140 -0.000001019 -0.000001685 16 6 0.000000286 -0.000000435 -0.000000294 17 6 -0.000000296 0.000002059 0.000000410 18 6 0.000000334 -0.000001287 -0.000001368 19 6 -0.000000214 -0.000000204 -0.000000251 20 6 -0.000000342 0.000002437 0.000000433 21 6 0.000000413 -0.000001714 0.000003531 22 6 0.000000367 -0.000002775 -0.000001879 23 6 -0.000000006 0.000001284 0.000000461 24 6 0.000000073 -0.000000691 -0.000001294 25 6 0.000000072 0.000000574 0.000004582 26 6 0.000000166 -0.000001460 -0.000001723 27 6 -0.000000107 0.000000804 -0.000000507 28 6 0.000000098 -0.000000829 -0.000001600 29 6 -0.000000156 0.000001448 -0.000000306 30 6 -0.000000146 0.000000539 -0.000000628 31 6 -0.000000076 0.000001273 -0.000000522 32 1 0.000000176 -0.000001266 -0.000001880 33 1 0.000000241 -0.000001277 0.000001409 34 1 0.000000333 -0.000002208 0.000000870 35 1 -0.000000329 0.000001865 -0.000002366 36 1 -0.000000287 0.000001488 -0.000002700 37 1 -0.000000119 0.000000589 -0.000003880 38 1 -0.000000156 0.000001559 0.000001632 39 1 -0.000000465 0.000002907 0.000000617 40 1 0.000000203 -0.000001066 -0.000000264 41 1 -0.000000543 0.000003607 0.000000697 42 1 0.000000373 -0.000002533 0.000003190 43 1 0.000000553 -0.000003744 -0.000001949 44 1 -0.000000181 0.000001420 0.000005634 45 1 0.000000386 -0.000002679 -0.000002102 46 1 -0.000000255 0.000001496 -0.000000342 47 1 0.000000204 -0.000001554 -0.000001687 48 1 -0.000000396 0.000002609 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000071 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= 6.46D-11 DEPred=-1.57D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00241 0.00299 0.00346 0.00456 0.00606 Eigenvalues --- 0.00848 0.01011 0.01180 0.01490 0.01545 Eigenvalues --- 0.01722 0.01860 0.01952 0.02094 0.02103 Eigenvalues --- 0.02150 0.02166 0.02186 0.02198 0.02208 Eigenvalues --- 0.02212 0.02214 0.02220 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02298 0.02325 0.02472 Eigenvalues --- 0.02516 0.02705 0.02811 0.03575 0.03907 Eigenvalues --- 0.04949 0.05135 0.05290 0.05564 0.05619 Eigenvalues --- 0.05690 0.05926 0.06496 0.06510 0.06766 Eigenvalues --- 0.07782 0.08237 0.08311 0.09323 0.12353 Eigenvalues --- 0.14503 0.14819 0.15395 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16087 0.16167 0.16347 0.17081 Eigenvalues --- 0.17617 0.19443 0.20208 0.21972 0.22197 Eigenvalues --- 0.22767 0.23140 0.23308 0.23972 0.24053 Eigenvalues --- 0.24303 0.24757 0.24828 0.24981 0.25201 Eigenvalues --- 0.25294 0.25875 0.26144 0.26691 0.27546 Eigenvalues --- 0.28551 0.29289 0.29760 0.30506 0.31988 Eigenvalues --- 0.32546 0.32700 0.33754 0.34501 0.34531 Eigenvalues --- 0.34550 0.34666 0.34725 0.34895 0.35068 Eigenvalues --- 0.35481 0.35489 0.35523 0.35641 0.35664 Eigenvalues --- 0.35713 0.35750 0.36005 0.36054 0.36280 Eigenvalues --- 0.36401 0.40289 0.41523 0.42056 0.42677 Eigenvalues --- 0.42933 0.43501 0.44598 0.45886 0.46555 Eigenvalues --- 0.46803 0.46870 0.47405 0.47780 0.47829 Eigenvalues --- 0.48108 0.49378 0.49474 0.50110 0.51888 Eigenvalues --- 0.52339 0.53542 0.54948 0.56419 0.61186 Eigenvalues --- 0.63729 0.65562 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.13196913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40641079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 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0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12317 0.00000 0.00000 0.00001 0.00001 -3.12316 D87 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92763 0.00000 0.00000 0.00008 0.00008 -2.92755 D90 0.21564 0.00000 0.00000 0.00008 0.00008 0.21572 D91 0.22888 0.00000 0.00000 0.00009 0.00009 0.22897 D92 -2.91103 0.00000 0.00000 0.00008 0.00008 -2.91094 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00001 0.00001 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11860 0.00000 0.00000 0.00001 0.00001 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.105717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707108 2.595524 2 9 0 -3.549907 -0.986238 1.770202 3 9 0 -6.992728 -0.953920 -1.394689 4 8 0 -0.814901 0.232485 -1.269214 5 7 0 -2.113607 2.018085 0.699676 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845307 2.724892 -0.422794 8 7 0 -3.653263 3.571431 0.626071 9 7 0 8.627952 0.998999 -1.668089 10 6 0 -1.513030 -0.224054 -0.137165 11 6 0 -0.879502 -1.583702 0.285862 12 6 0 -1.361787 0.816094 1.000591 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817887 -2.562552 -0.891192 15 6 0 0.487907 -1.412390 0.896639 16 6 0 -3.943215 -0.798709 0.489563 17 6 0 -3.470731 -0.253388 -1.767728 18 6 0 2.656782 -0.986621 1.076200 19 6 0 -5.286717 -0.979867 0.211882 20 6 0 -4.810247 -0.424951 -2.099536 21 6 0 -3.197507 2.528920 1.301370 22 6 0 2.414570 -1.304182 2.384058 23 6 0 -5.696302 -0.785241 -1.097862 24 6 0 3.951400 -0.574437 0.500171 25 6 0 -2.795532 3.643937 -0.420678 26 6 0 5.149799 -0.724848 1.208840 27 6 0 3.986532 -0.017626 -0.784007 28 6 0 6.354433 -0.319863 0.656972 29 6 0 5.185959 0.388843 -1.347086 30 6 0 6.375613 0.240336 -0.625635 31 6 0 7.621258 0.659694 -1.202538 32 1 0 -1.532488 -2.000842 1.057465 33 1 0 -0.306860 1.078886 1.099841 34 1 0 -1.726894 0.428193 1.950452 35 1 0 -0.157115 -2.177655 -1.668624 36 1 0 -1.813184 -2.713646 -1.315791 37 1 0 -0.436475 -3.528702 -0.552619 38 1 0 -1.008384 1.180253 -1.368693 39 1 0 -2.756861 0.021745 -2.534262 40 1 0 -5.984100 -1.260585 0.990662 41 1 0 -5.164511 -0.283323 -3.113219 42 1 0 -3.605930 2.119114 2.213720 43 1 0 3.099176 -1.311033 3.219136 44 1 0 -2.864406 4.390468 -1.198578 45 1 0 5.151004 -1.172934 2.196272 46 1 0 3.059623 0.093976 -1.333899 47 1 0 7.278050 -0.441006 1.211307 48 1 0 5.205157 0.821702 -2.340809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602029 4.266567 6.291967 0.000000 5 N 5.072393 3.497848 6.084817 2.958299 0.000000 6 N 2.560201 5.325995 8.704463 3.095223 4.806152 7 N 5.961604 4.635448 6.401108 2.826704 1.353329 8 N 7.156744 4.700220 5.976145 4.774617 2.188342 9 N 9.349085 12.808718 15.744658 9.482305 11.046535 10 C 3.851480 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371217 2.391856 3.829769 12 C 3.662311 2.937443 6.370071 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855177 14 C 3.921586 4.126950 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837109 3.015600 4.309853 16 C 5.232676 1.352736 3.588039 3.734034 3.365404 17 C 6.249057 3.613901 3.610313 2.745546 3.617935 18 C 2.534771 6.245368 9.960893 4.363458 5.650366 19 C 6.540178 2.333433 2.343548 4.864215 4.392526 20 C 7.397003 4.108330 2.353686 4.133334 4.590848 21 C 5.939779 3.563752 5.814002 4.190265 1.340830 22 C 1.715963 6.004406 10.143908 5.112458 5.863360 23 C 7.495020 3.587925 1.340626 4.989309 4.891368 24 C 3.982236 7.619197 11.113434 5.147763 6.598885 25 C 7.097413 5.177602 6.301226 4.034962 2.088925 26 C 4.707195 8.721716 12.420620 6.529540 7.780745 27 C 4.968481 8.016240 11.036019 4.832364 6.599782 28 C 6.081088 9.988958 13.518804 7.444101 8.784961 29 C 6.286964 9.376763 12.252579 6.003401 7.754181 30 C 6.760401 10.283990 13.443594 7.219262 8.774035 31 C 8.191660 11.676523 14.704055 8.447232 10.011555 32 H 2.776257 2.367993 6.076456 3.303955 4.076455 33 H 3.337232 3.902752 7.419960 2.566500 2.075225 34 H 3.340731 2.314407 6.389774 3.352057 2.059550 35 H 4.386975 4.975543 6.949688 2.530017 5.200090 36 H 4.788841 3.939987 5.470880 3.111017 5.151857 37 H 3.828924 4.642529 7.093872 3.847499 5.928563 38 H 5.213368 4.583195 6.353561 0.972417 2.490307 39 H 6.455405 4.491476 4.493675 2.327223 3.854543 40 H 6.946829 2.570651 2.607925 5.835831 5.080853 41 H 8.349685 5.191226 2.597195 4.752422 5.398394 42 H 5.817858 3.137365 5.825338 4.845621 2.128278 43 H 2.453021 6.812871 11.102317 6.152051 6.678609 44 H 8.044394 6.180011 6.756033 4.636192 3.129739 45 H 4.441315 8.713336 12.665433 7.041081 8.074464 46 H 4.896155 7.381612 10.107005 3.877539 5.882171 47 H 6.782587 10.856071 14.515832 8.491315 9.721734 48 H 7.107834 9.839726 12.362701 6.143012 8.014998 6 7 8 9 10 6 N 0.000000 7 N 5.128208 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611705 10.687311 12.755736 0.000000 10 C 3.201414 2.981321 4.423668 10.328557 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.544994 2.429677 3.603195 10.341672 1.548958 13 C 4.650867 3.361915 4.202152 11.775642 1.536026 14 C 3.033655 5.406668 6.925835 10.124825 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508609 4.201116 4.381875 12.881050 2.574649 17 C 5.474171 3.649795 4.515843 12.163738 2.547977 18 C 1.379111 6.024211 7.797122 6.865033 4.409205 19 C 6.841472 5.096210 4.853251 14.179852 3.864427 20 C 6.813716 4.639380 4.973794 13.520317 3.842252 21 C 6.043861 2.199906 1.323092 12.288198 3.533513 22 C 2.313861 6.500647 7.980020 7.767280 4.790541 23 C 7.379795 5.254228 5.111414 14.446208 4.328699 24 C 2.457585 6.733443 8.662273 5.389545 5.512618 25 C 6.438310 1.321959 1.355228 11.791850 4.084918 26 C 3.735694 7.968341 9.812825 4.831761 6.815850 27 C 2.839501 6.454629 8.557810 4.833002 5.541317 28 C 4.873154 8.813182 10.737649 3.509158 7.908022 29 C 4.222191 7.466602 9.599690 3.510363 6.834910 30 C 5.068685 8.590558 10.641490 2.595248 7.917382 31 C 6.469993 9.720540 11.787147 1.159870 9.238573 32 H 3.327667 4.962014 5.977794 10.939023 2.141143 33 H 2.956134 2.719296 4.199482 9.354073 2.163951 34 H 3.981891 3.304716 3.917248 10.983737 2.197569 35 H 2.805749 5.332640 7.109196 9.341763 2.828502 36 H 4.067413 5.511458 6.830733 11.087162 2.770797 37 H 3.275186 6.411638 7.883459 10.193537 3.500324 38 H 3.766401 1.995263 4.085609 9.642690 1.934788 39 H 5.244086 3.549117 4.836477 11.459461 2.711753 40 H 7.577362 5.917051 5.377185 15.022874 4.726189 41 H 7.553296 5.225405 5.579004 13.927124 4.711021 42 H 6.368416 3.227687 2.152230 12.883748 3.923944 43 H 3.356289 7.348487 8.726848 7.732307 5.806783 44 H 7.160897 2.101082 2.149991 11.991530 4.924087 45 H 4.091010 8.426205 10.123717 5.633804 7.124230 46 H 2.469234 5.640051 7.810059 5.651286 4.737349 47 H 5.836280 9.794327 11.659149 3.490956 8.896546 48 H 4.854573 7.550495 9.738326 3.492779 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532122 3.910232 3.077452 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169235 3.087476 1.393743 3.845166 4.491899 17 C 3.563907 3.640745 1.394828 3.624656 4.910494 18 C 3.672389 4.405041 5.888327 4.292728 2.217553 19 C 4.449003 4.387780 2.448857 4.867453 5.831144 20 C 4.741686 4.800298 2.438388 4.687043 6.166242 21 C 4.828878 2.528658 3.455452 6.032661 5.411100 22 C 3.915542 4.546474 6.180025 4.770696 2.436423 23 C 5.074820 5.075017 2.792775 5.196199 6.528077 24 C 4.939854 5.514884 7.018397 5.351129 3.585406 25 C 5.612360 3.474526 4.081988 6.530924 6.171122 26 C 6.159707 6.694671 8.324103 6.587911 4.722650 27 C 5.222595 5.699508 7.004519 5.437884 4.124356 28 C 7.352879 7.806954 9.420985 7.672591 5.972201 29 C 6.583864 6.969010 8.272490 6.705575 5.509123 30 C 7.536221 7.927387 9.399587 7.724839 6.301897 31 C 8.916898 9.250585 10.701079 9.038748 7.719117 32 H 1.093512 2.822676 2.633240 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864449 4.224428 3.066531 35 H 2.166711 4.187896 3.544123 1.090489 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223912 2.423017 2.715573 3.777947 3.753986 39 H 3.749005 3.882319 2.129819 3.624623 4.935215 40 H 5.163145 5.067393 3.424257 5.650331 6.474470 41 H 5.621925 5.709015 3.422469 5.387525 7.021650 42 H 4.986070 2.864564 3.751030 6.271496 5.564686 43 H 4.950588 5.417269 7.179490 5.814162 3.496140 44 H 6.467930 4.457618 4.880123 7.254461 7.021474 45 H 6.339195 6.913923 8.605731 6.862298 4.846737 46 H 4.577656 5.051749 6.142389 4.721040 3.722656 47 H 8.289020 8.733355 10.412803 8.629349 6.866487 48 H 7.050422 7.368157 8.507808 7.059153 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794996 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505456 4.151536 6.832454 4.226508 4.784606 22 C 6.653273 7.278617 1.367481 8.008330 8.548313 23 C 2.365040 2.384272 8.633719 1.386027 1.385010 24 C 7.897807 7.767526 1.475717 9.251501 9.140420 25 C 4.677908 4.178467 7.308245 5.290151 4.840816 26 C 9.121717 9.132128 2.510230 10.487126 10.499420 27 C 8.069260 7.525560 2.483456 9.376078 8.903924 28 C 10.310135 10.120150 3.780601 11.668337 11.500412 29 C 9.387512 8.690666 3.763104 10.676173 10.057464 30 C 10.430795 9.924647 4.269821 11.755860 11.302144 31 C 11.778250 11.143849 5.705175 13.088336 12.510931 32 H 2.753042 3.846049 4.310334 3.981411 4.815994 33 H 4.137738 4.473028 3.612486 5.461310 5.725211 34 H 2.924306 4.162978 4.688563 4.204474 5.161137 35 H 4.570975 3.833102 4.107388 5.593193 4.990921 36 H 3.385752 3.000762 5.355822 4.171954 3.851593 37 H 4.564672 4.627189 4.322437 5.532256 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191059 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405902 4.636699 7.082450 4.054144 5.150421 43 H 7.570226 8.315714 2.212042 8.914956 9.572481 44 H 5.562482 4.717728 8.035622 6.057845 5.271270 45 H 9.260546 9.533791 2.740514 10.626433 10.873821 46 H 7.291204 6.553961 2.671806 8.555932 7.924037 47 H 11.250140 11.155543 4.655327 12.615965 12.533510 48 H 9.712335 8.761009 4.630356 10.947205 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881881 0.000000 23 C 4.794158 8.841907 0.000000 24 C 7.834514 2.538386 9.781426 0.000000 25 C 2.090525 7.713339 5.337665 8.010227 0.000000 26 C 8.959525 3.032860 11.088843 1.400356 9.212487 27 C 7.902158 3.763366 9.718282 1.400137 7.715922 28 C 9.988512 4.412961 12.186724 2.421563 10.029702 29 C 9.048577 4.946551 10.948251 2.421653 8.669375 30 C 10.029734 5.208996 12.124600 2.794298 9.784498 31 C 11.260960 6.620428 13.396126 4.229675 10.864001 32 H 4.832238 4.221902 4.843601 5.693701 5.970236 33 H 3.240223 3.838543 6.111543 4.607153 3.883935 34 H 2.645197 4.510084 5.149839 5.945721 4.135851 35 H 6.341663 4.878601 5.739963 4.914659 6.512262 36 H 6.020828 5.792182 4.341065 6.411268 6.495006 37 H 6.910525 4.658435 5.957319 5.393468 7.551776 38 H 3.706804 5.654394 5.090490 5.583103 3.187848 39 H 4.603495 7.258902 3.369686 7.386743 4.193926 40 H 4.714021 8.513584 2.161183 9.971235 6.017740 41 H 5.591637 9.418316 2.143918 9.810257 5.318384 42 H 1.080340 6.927799 4.875604 8.203944 3.149902 43 H 7.620452 1.079855 9.811899 2.943065 8.517486 44 H 3.134654 8.551720 5.900656 8.601816 1.080361 45 H 9.176176 2.746007 11.343089 2.161946 9.653917 46 H 7.212854 4.024194 8.803123 2.146125 6.907898 47 H 10.888795 5.076795 13.182738 3.404427 10.992143 48 H 9.315837 5.884822 11.089139 3.404744 8.698445 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146849 8.074009 7.525290 8.390099 33 H 5.748084 4.815022 6.820958 6.052658 6.952401 34 H 7.012018 6.349744 8.218304 7.659167 8.504241 35 H 6.209170 4.755847 7.159613 5.936223 7.043511 36 H 7.668912 6.417789 8.736817 7.656005 8.732624 37 H 6.493904 5.651919 7.607641 6.898558 7.785597 38 H 6.942356 5.169716 7.782336 6.244732 7.480574 39 H 8.779720 6.966943 9.660039 8.039436 9.332348 40 H 11.148916 10.203328 12.378841 11.530650 12.554986 41 H 11.191967 9.446555 12.120303 10.521561 11.816799 42 H 9.260707 8.437861 10.372122 9.642120 10.546229 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807630 8.157114 10.517476 8.991298 10.145433 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266300 3.314919 0.000000 34 H 9.868276 2.595271 1.778606 0.000000 35 H 8.292821 3.058508 4.276901 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532873 1.776046 37 H 9.104511 2.475474 4.896661 4.856702 1.774496 38 H 8.646925 4.034884 2.568281 3.478301 3.477091 39 H 10.482644 4.300052 4.508520 4.619382 3.513598 40 H 13.914142 4.513235 6.141344 4.679420 6.470438 41 H 12.962093 5.791033 6.572842 6.161512 5.545210 42 H 11.825839 4.755011 3.634097 2.541516 6.740114 43 H 6.624514 5.157613 4.669498 5.284450 5.936721 44 H 11.129593 6.907429 4.773923 5.187480 7.119733 45 H 4.583949 6.830181 6.005092 7.066081 6.642515 46 H 4.598456 5.585193 4.269233 5.814586 3.952184 47 H 2.675066 8.948874 7.736495 9.076941 8.160370 48 H 2.675715 8.056730 6.502811 8.162298 6.180772 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139675 4.681535 2.399555 0.000000 40 H 4.982735 6.188878 6.023454 4.948185 0.000000 41 H 4.513159 6.280404 4.739073 2.495002 4.297511 42 H 6.247156 7.042436 4.523537 5.259583 4.309749 43 H 6.831117 5.625390 6.642796 8.316914 9.352783 44 H 7.182425 8.308150 3.712039 4.569612 6.816133 45 H 7.950364 6.657775 7.495634 9.291907 11.200523 46 H 5.623817 5.094792 4.210688 5.939493 9.435431 47 H 9.705754 8.494657 8.828923 10.721141 13.289282 48 H 7.925053 7.345180 6.299339 8.004442 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047905 0.000000 43 H 10.461521 7.598370 0.000000 44 H 5.549833 4.165656 9.358826 0.000000 45 H 11.635804 9.355307 2.296806 10.330695 0.000000 46 H 8.422869 7.817697 4.765054 7.319309 4.294303 47 H 13.173599 11.225866 4.717129 11.490000 2.455647 48 H 10.456946 10.003113 6.316384 8.897114 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193577087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772247047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000002981 -0.000002126 2 9 0.000000249 -0.000001994 -0.000000385 3 9 -0.000000449 0.000001668 0.000000184 4 8 -0.000000293 0.000001496 0.000000418 5 7 -0.000000354 -0.000000612 0.000002699 6 7 -0.000000106 -0.000000438 -0.000001151 7 7 0.000000198 0.000000340 0.000003274 8 7 0.000000178 -0.000000912 0.000004826 9 7 -0.000000463 0.000001709 -0.000000215 10 6 -0.000000008 0.000000043 0.000000316 11 6 0.000000078 -0.000000222 -0.000001527 12 6 0.000000294 -0.000001158 0.000001049 13 6 -0.000000205 0.000000601 -0.000000010 14 6 -0.000000200 0.000000934 -0.000002772 15 6 0.000000284 -0.000001013 -0.000001601 16 6 0.000000346 -0.000000501 0.000000021 17 6 -0.000000302 0.000002132 0.000000469 18 6 0.000000144 -0.000001133 -0.000001498 19 6 -0.000000258 -0.000000172 -0.000000279 20 6 -0.000000411 0.000002394 0.000000456 21 6 0.000000507 -0.000001477 0.000003641 22 6 0.000000530 -0.000002902 -0.000001740 23 6 0.000000129 0.000001317 0.000000349 24 6 0.000000153 -0.000000746 -0.000001255 25 6 0.000000052 0.000000450 0.000005075 26 6 0.000000261 -0.000001415 -0.000001733 27 6 -0.000000196 0.000000860 -0.000000690 28 6 -0.000000120 -0.000000933 -0.000001362 29 6 -0.000000097 0.000001362 -0.000000180 30 6 -0.000000074 0.000000662 -0.000000865 31 6 0.000000039 0.000001290 -0.000000553 32 1 0.000000231 -0.000001302 -0.000001864 33 1 0.000000221 -0.000001242 0.000001429 34 1 0.000000279 -0.000002246 0.000000877 35 1 -0.000000343 0.000001869 -0.000002292 36 1 -0.000000284 0.000001495 -0.000002677 37 1 -0.000000141 0.000000596 -0.000003877 38 1 -0.000000134 0.000001650 0.000001632 39 1 -0.000000402 0.000002893 0.000000643 40 1 0.000000224 -0.000001084 -0.000000247 41 1 -0.000000564 0.000003609 0.000000713 42 1 0.000000297 -0.000002397 0.000003131 43 1 0.000000585 -0.000003758 -0.000001947 44 1 -0.000000157 0.000001383 0.000005607 45 1 0.000000365 -0.000002606 -0.000002075 46 1 -0.000000233 0.000001423 -0.000000334 47 1 0.000000241 -0.000001504 -0.000001654 48 1 -0.000000400 0.000002570 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000001549 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 0.000000065 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -4.00D-11 DEPred=-4.11D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00219 0.00295 0.00348 0.00488 0.00605 Eigenvalues --- 0.00851 0.01001 0.01198 0.01494 0.01539 Eigenvalues --- 0.01719 0.01861 0.01952 0.02093 0.02102 Eigenvalues --- 0.02151 0.02166 0.02184 0.02198 0.02208 Eigenvalues --- 0.02211 0.02214 0.02220 0.02250 0.02262 Eigenvalues --- 0.02276 0.02286 0.02300 0.02325 0.02473 Eigenvalues --- 0.02517 0.02697 0.02807 0.03563 0.03908 Eigenvalues --- 0.04949 0.05175 0.05284 0.05550 0.05619 Eigenvalues --- 0.05690 0.05945 0.06496 0.06504 0.06775 Eigenvalues --- 0.07781 0.08274 0.08363 0.09319 0.12372 Eigenvalues --- 0.14426 0.15104 0.15398 0.15909 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16085 0.16167 0.16350 0.17076 Eigenvalues --- 0.17619 0.19539 0.20376 0.21968 0.22113 Eigenvalues --- 0.22779 0.23024 0.23297 0.24014 0.24036 Eigenvalues --- 0.24292 0.24759 0.24832 0.24994 0.25221 Eigenvalues --- 0.25363 0.25874 0.26194 0.26688 0.27480 Eigenvalues --- 0.28617 0.29194 0.29733 0.30702 0.31991 Eigenvalues --- 0.32555 0.32776 0.33471 0.34514 0.34547 Eigenvalues --- 0.34595 0.34698 0.34799 0.34895 0.35066 Eigenvalues --- 0.35479 0.35488 0.35520 0.35640 0.35668 Eigenvalues --- 0.35708 0.35737 0.36005 0.36057 0.36287 Eigenvalues --- 0.36336 0.40222 0.41628 0.42052 0.42680 Eigenvalues --- 0.43001 0.43503 0.44512 0.45897 0.46481 Eigenvalues --- 0.46785 0.46929 0.47443 0.47792 0.47823 Eigenvalues --- 0.48119 0.49124 0.49506 0.50104 0.51926 Eigenvalues --- 0.52330 0.53531 0.54948 0.56427 0.61189 Eigenvalues --- 0.64003 0.65411 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.44958650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19261227D-03 Quartic linear search produced a step of -0.17524. Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 0.00000 -0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 -0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 0.00000 3.12243 D5 -2.84004 0.00000 -0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 -0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 -0.00000 0.00001 0.00001 1.35949 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 -0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.027718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707110 2.595523 2 9 0 -3.549907 -0.986251 1.770200 3 9 0 -6.992730 -0.953913 -1.394689 4 8 0 -0.814901 0.232485 -1.269213 5 7 0 -2.113609 2.018082 0.699676 6 7 0 1.554233 -1.055084 0.250581 7 7 0 -1.845303 2.724891 -0.422791 8 7 0 -3.653259 3.571433 0.626071 9 7 0 8.627951 0.999001 -1.668092 10 6 0 -1.513030 -0.224057 -0.137165 11 6 0 -0.879501 -1.583704 0.285861 12 6 0 -1.361790 0.816090 1.000593 13 6 0 -2.998513 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891194 15 6 0 0.487908 -1.412392 0.896638 16 6 0 -3.943215 -0.798715 0.489562 17 6 0 -3.470732 -0.253382 -1.767726 18 6 0 2.656782 -0.986621 1.076200 19 6 0 -5.286717 -0.979871 0.211881 20 6 0 -4.810249 -0.424942 -2.099535 21 6 0 -3.197508 2.528919 1.301369 22 6 0 2.414571 -1.304183 2.384057 23 6 0 -5.696303 -0.785236 -1.097862 24 6 0 3.951400 -0.574437 0.500170 25 6 0 -2.795525 3.643939 -0.420675 26 6 0 5.149798 -0.724834 1.208845 27 6 0 3.986534 -0.017641 -0.784014 28 6 0 6.354432 -0.319848 0.656977 29 6 0 5.185961 0.388828 -1.347093 30 6 0 6.375613 0.240336 -0.625636 31 6 0 7.621258 0.659695 -1.202540 32 1 0 -1.532486 -2.000846 1.057464 33 1 0 -0.306864 1.078883 1.099847 34 1 0 -1.726901 0.428188 1.950452 35 1 0 -0.157116 -2.177654 -1.668625 36 1 0 -1.813184 -2.713646 -1.315792 37 1 0 -0.436474 -3.528703 -0.552622 38 1 0 -1.008380 1.180254 -1.368687 39 1 0 -2.756863 0.021756 -2.534259 40 1 0 -5.984100 -1.260593 0.990660 41 1 0 -5.164514 -0.283307 -3.113216 42 1 0 -3.605937 2.119113 2.213717 43 1 0 3.099177 -1.311036 3.219136 44 1 0 -2.864395 4.390471 -1.198574 45 1 0 5.151002 -1.172907 2.196283 46 1 0 3.059627 0.093950 -1.333911 47 1 0 7.278047 -0.440979 1.211317 48 1 0 5.205161 0.821676 -2.340821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497855 6.084812 2.958297 0.000000 6 N 2.560201 5.325995 8.704466 3.095223 4.806153 7 N 5.961601 4.635456 6.401108 2.826702 1.353329 8 N 7.156745 4.700234 5.976143 4.774615 2.188342 9 N 9.349086 12.808719 15.744658 9.482305 11.046536 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662311 2.937445 6.370068 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126945 6.400775 2.820487 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245368 9.960896 4.363458 5.650367 19 C 6.540179 2.333433 2.343548 4.864215 4.392525 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939781 3.563763 5.813996 4.190264 1.340830 22 C 1.715963 6.004406 10.143910 5.112458 5.863361 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619197 11.113436 5.147763 6.598886 25 C 7.097411 5.177614 6.301227 4.034960 2.088925 26 C 4.707195 8.721715 12.420622 6.529538 7.780740 27 C 4.968482 8.016243 11.036021 4.832366 6.599792 28 C 6.081088 9.988958 13.518805 7.444100 8.784956 29 C 6.286965 9.376766 12.252580 6.003404 7.754190 30 C 6.760402 10.283992 13.443595 7.219262 8.774037 31 C 8.191661 11.676525 14.704056 8.447232 10.011557 32 H 2.776256 2.367991 6.076461 3.303956 4.076457 33 H 3.337228 3.902752 7.419957 2.566503 2.075225 34 H 3.340735 2.314406 6.389767 3.352057 2.059550 35 H 4.386975 4.975539 6.949691 2.530017 5.200089 36 H 4.788841 3.939980 5.470885 3.111018 5.151856 37 H 3.828926 4.642524 7.093878 3.847499 5.928563 38 H 5.213363 4.583199 6.353565 0.972417 2.490304 39 H 6.455406 4.491476 4.493675 2.327222 3.854534 40 H 6.946829 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398384 42 H 5.817864 3.137377 5.825328 4.845621 2.128279 43 H 2.453021 6.812871 11.102319 6.152051 6.678610 44 H 8.044391 6.180023 6.756038 4.636190 3.129739 45 H 4.441315 8.713334 12.665435 7.041079 8.074454 46 H 4.896157 7.381617 10.107007 3.877544 5.882188 47 H 6.782587 10.856070 14.515834 8.491313 9.721726 48 H 7.107835 9.839731 12.362702 6.143015 8.015011 6 7 8 9 10 6 N 0.000000 7 N 5.128205 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611705 10.687307 12.755733 0.000000 10 C 3.201415 2.981322 4.423669 10.328558 0.000000 11 C 2.490732 4.472019 5.863865 10.043901 1.558510 12 C 3.544997 2.429676 3.603195 10.341676 1.548958 13 C 4.650868 3.361917 4.202155 11.775643 1.536026 14 C 3.033656 5.406667 6.925837 10.124825 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508609 4.201121 4.381883 12.881051 2.574649 17 C 5.474173 3.649792 4.515837 12.163738 2.547977 18 C 1.379111 6.024207 7.797121 6.865033 4.409206 19 C 6.841474 5.096214 4.853257 14.179853 3.864428 20 C 6.813719 4.639377 4.973788 13.520317 3.842252 21 C 6.043863 2.199907 1.323091 12.288199 3.533514 22 C 2.313861 6.500643 7.980020 7.767281 4.790541 23 C 7.379797 5.254228 5.111413 14.446208 4.328699 24 C 2.457585 6.733438 8.662271 5.389545 5.512618 25 C 6.438307 1.321959 1.355227 11.791843 4.084919 26 C 3.735695 7.968330 9.812816 4.831762 6.815849 27 C 2.839500 6.454633 8.557817 4.833002 5.541320 28 C 4.873155 8.813172 10.737640 3.509159 7.908021 29 C 4.222190 7.466606 9.599696 3.510363 6.834913 30 C 5.068686 8.590554 10.641488 2.595248 7.917383 31 C 6.469993 9.720536 11.787144 1.159870 9.238575 32 H 3.327667 4.962016 5.977799 10.939023 2.141144 33 H 2.956138 2.719295 4.199480 9.354078 2.163952 34 H 3.981897 3.304716 3.917248 10.983745 2.197568 35 H 2.805750 5.332638 7.109195 9.341763 2.828502 36 H 4.067414 5.511458 6.830734 11.087162 2.770796 37 H 3.275186 6.411637 7.883461 10.193536 3.500324 38 H 3.766398 1.995260 4.085607 9.642684 1.934789 39 H 5.244088 3.549109 4.836468 11.459460 2.711753 40 H 7.577362 5.917057 5.377194 15.022874 4.726188 41 H 7.553299 5.225399 5.578994 13.927123 4.711021 42 H 6.368421 3.227688 2.152230 12.883753 3.923945 43 H 3.356289 7.348484 8.726848 7.732309 5.806783 44 H 7.160894 2.101082 2.149991 11.991519 4.924088 45 H 4.091012 8.426189 10.123702 5.633805 7.124227 46 H 2.469231 5.640065 7.810074 5.651285 4.737354 47 H 5.836281 9.794313 11.659135 3.490957 8.896544 48 H 4.854571 7.550504 9.738337 3.492778 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845164 4.491899 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405044 5.888328 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867454 5.831146 20 C 4.741690 4.800294 2.438388 4.687049 6.166245 21 C 4.828880 2.528658 3.455452 6.032662 5.411103 22 C 3.915542 4.546475 6.180026 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196202 6.528079 24 C 4.939854 5.514887 7.018398 5.351130 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159708 6.694669 8.324103 6.587916 4.722651 27 C 5.222594 5.699517 7.004521 5.437879 4.124355 28 C 7.352880 7.806953 9.420984 7.672595 5.972202 29 C 6.583863 6.969019 8.272492 6.705571 5.509122 30 C 7.536221 7.927391 9.399588 7.724840 6.301897 31 C 8.916898 9.250589 10.701080 9.038749 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089039 2.864445 4.224428 3.066535 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753983 39 H 3.749008 3.882315 2.129819 3.624630 4.935217 40 H 5.163145 5.067391 3.424257 5.650330 6.474470 41 H 5.621929 5.709010 3.422469 5.387533 7.021654 42 H 4.986074 2.864565 3.751029 6.271498 5.564691 43 H 4.950588 5.417271 7.179491 5.814163 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021472 45 H 6.339198 6.913917 8.605731 6.862307 4.846739 46 H 4.577654 5.051764 6.142393 4.721029 3.722654 47 H 8.289022 8.733351 10.412802 8.629355 6.866488 48 H 7.050420 7.368170 8.507811 7.059145 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151529 6.832455 4.226510 4.784597 22 C 6.653274 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251502 9.140422 25 C 4.677916 4.178464 7.308241 5.290159 4.840814 26 C 9.121716 9.132129 2.510230 10.487127 10.499422 27 C 8.069262 7.525562 2.483456 9.376080 8.903925 28 C 10.310135 10.120151 3.780601 11.668337 11.500413 29 C 9.387514 8.690668 3.763104 10.676176 10.057465 30 C 10.430796 9.924648 4.269821 11.755862 11.302145 31 C 11.778251 11.143850 5.705175 13.088338 12.510931 32 H 2.753043 3.846054 4.310333 3.981414 4.815999 33 H 4.137737 4.473027 3.612487 5.461308 5.725209 34 H 2.924301 4.162972 4.688570 4.204468 5.161130 35 H 4.570973 3.833106 4.107389 5.593193 4.990925 36 H 3.385750 3.000769 5.355823 4.171954 3.851600 37 H 4.564671 4.627195 4.322439 5.532257 5.581772 38 H 3.997833 2.877104 4.909810 5.046633 4.191063 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405905 4.636691 7.082456 4.054142 5.150410 43 H 7.570226 8.315716 2.212043 8.914958 9.572483 44 H 5.562491 4.717727 8.035616 6.057854 5.271270 45 H 9.260545 9.533792 2.740514 10.626434 10.873823 46 H 7.291207 6.553963 2.671806 8.555935 7.924038 47 H 11.250139 11.155543 4.655327 12.615965 12.533511 48 H 9.712338 8.761011 4.630357 10.947208 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794154 8.841909 0.000000 24 C 7.834515 2.538386 9.781427 0.000000 25 C 2.090525 7.713335 5.337667 8.010222 0.000000 26 C 8.959519 3.032859 11.088844 1.400356 9.212474 27 C 7.902167 3.763367 9.718284 1.400137 7.715926 28 C 9.988507 4.412961 12.186725 2.421563 10.029689 29 C 9.048585 4.946552 10.948252 2.421653 8.669378 30 C 10.029736 5.208997 12.124602 2.794299 9.784493 31 C 11.260961 6.620429 13.396127 4.229676 10.863995 32 H 4.832242 4.221901 4.843605 5.693701 5.970240 33 H 3.240222 3.838542 6.111540 4.607157 3.883933 34 H 2.645197 4.510090 5.149832 5.945728 4.135850 35 H 6.341663 4.878602 5.739965 4.914660 6.512261 36 H 6.020829 5.792183 4.341068 6.411268 6.495008 37 H 6.910527 4.658437 5.957323 5.393468 7.551777 38 H 3.706801 5.654389 5.090494 5.583098 3.187846 39 H 4.603485 7.258903 3.369686 7.386744 4.193918 40 H 4.714025 8.513585 2.161183 9.971236 6.017749 41 H 5.591626 9.418318 2.143918 9.810260 5.318378 42 H 1.080340 6.927805 4.875596 8.203950 3.149902 43 H 7.620454 1.079855 9.811901 2.943066 8.517482 44 H 3.134654 8.551715 5.900661 8.601809 1.080361 45 H 9.176165 2.746005 11.343091 2.161946 9.653899 46 H 7.212871 4.024197 8.803125 2.146125 6.907911 47 H 10.888786 5.076794 13.182738 3.404427 10.992125 48 H 9.315850 5.884823 11.089140 3.404744 8.698454 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748081 4.815035 6.820956 6.052670 6.952406 34 H 7.012020 6.349757 8.218308 7.659179 8.504249 35 H 6.209175 4.755842 7.159618 5.936218 7.043511 36 H 7.668917 6.417785 8.736821 7.656001 8.732624 37 H 6.493912 5.651911 7.607646 6.898551 7.785597 38 H 6.942347 5.169715 7.782327 6.244732 7.480569 39 H 8.779721 6.966944 9.660040 8.039437 9.332348 40 H 11.148916 10.203330 12.378841 11.530652 12.554987 41 H 11.191969 9.446557 12.120305 10.521562 11.816801 42 H 9.260707 8.437874 10.372122 9.642133 10.546235 43 H 2.930861 4.299474 4.259553 5.300439 5.284322 44 H 9.807615 8.157116 10.517459 8.991298 10.145424 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266306 3.314917 0.000000 34 H 9.868284 2.595271 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104511 2.475473 4.896662 4.856704 1.774496 38 H 8.646920 4.034885 2.568280 3.478299 3.477091 39 H 10.482644 4.300057 4.508518 4.619376 3.513603 40 H 13.914143 4.513236 6.141341 4.679414 6.470436 41 H 12.962094 5.791039 6.572840 6.161504 5.545217 42 H 11.825845 4.755017 3.634098 2.541518 6.740116 43 H 6.624516 5.157612 4.669497 5.284457 5.936723 44 H 11.129583 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830183 6.005083 7.066080 6.642525 46 H 4.598456 5.585190 4.269254 5.814603 3.952171 47 H 2.675067 8.948874 7.736490 9.076941 8.160377 48 H 2.675714 8.056728 6.502828 8.162312 6.180764 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139684 4.681543 2.399556 0.000000 40 H 4.982733 6.188877 6.023458 4.948185 0.000000 41 H 4.513169 6.280413 4.739076 2.495003 4.297512 42 H 6.247156 7.042440 4.523536 5.259573 4.309749 43 H 6.831118 5.625392 6.642790 8.316915 9.352783 44 H 7.182428 8.308151 3.712038 4.569605 6.816145 45 H 7.950373 6.657788 7.495623 9.291908 11.200522 46 H 5.623808 5.094777 4.210694 5.939495 9.435434 47 H 9.705760 8.494666 8.828912 10.721141 13.289281 48 H 7.925046 7.345168 6.299342 8.004443 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461524 7.598377 0.000000 44 H 5.549829 4.165655 9.358821 0.000000 45 H 11.635808 9.355302 2.296800 10.330674 0.000000 46 H 8.422870 7.817717 4.765058 7.319320 4.294303 47 H 13.173601 11.225862 4.717127 11.489979 2.455646 48 H 10.456946 10.003130 6.316387 8.897121 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192064631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770734731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 909. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000431 -0.000002997 -0.000001985 2 9 0.000000294 -0.000001980 -0.000000399 3 9 -0.000000247 0.000001657 0.000000244 4 8 -0.000000199 0.000001432 0.000000514 5 7 0.000000204 -0.000000848 0.000002794 6 7 0.000000081 -0.000000299 -0.000001368 7 7 -0.000000027 0.000000487 0.000003493 8 7 0.000000191 -0.000000710 0.000004777 9 7 -0.000000197 0.000001770 -0.000000293 10 6 -0.000000006 0.000000139 0.000000107 11 6 0.000000015 -0.000000331 -0.000001569 12 6 0.000000226 -0.000001161 0.000001304 13 6 -0.000000080 0.000000570 0.000000120 14 6 -0.000000191 0.000000997 -0.000002681 15 6 0.000000115 -0.000001065 -0.000001564 16 6 0.000000047 -0.000000542 -0.000000086 17 6 -0.000000296 0.000002034 0.000000430 18 6 0.000000167 -0.000001304 -0.000001469 19 6 0.000000045 -0.000000175 -0.000000074 20 6 -0.000000387 0.000002422 0.000000467 21 6 0.000000257 -0.000001377 0.000003558 22 6 0.000000421 -0.000002805 -0.000001847 23 6 -0.000000196 0.000001321 0.000000187 24 6 0.000000071 -0.000000675 -0.000001257 25 6 -0.000000091 0.000000516 0.000004818 26 6 0.000000220 -0.000001472 -0.000001628 27 6 -0.000000114 0.000000817 -0.000000648 28 6 0.000000144 -0.000000872 -0.000001497 29 6 -0.000000158 0.000001467 -0.000000285 30 6 -0.000000009 0.000000621 -0.000000775 31 6 -0.000000436 0.000001160 -0.000000385 32 1 0.000000159 -0.000001212 -0.000001918 33 1 0.000000216 -0.000001270 0.000001394 34 1 0.000000351 -0.000002234 0.000000903 35 1 -0.000000313 0.000001886 -0.000002358 36 1 -0.000000269 0.000001504 -0.000002680 37 1 -0.000000145 0.000000611 -0.000003849 38 1 -0.000000229 0.000001541 0.000001634 39 1 -0.000000439 0.000002887 0.000000606 40 1 0.000000161 -0.000001062 -0.000000284 41 1 -0.000000542 0.000003587 0.000000686 42 1 0.000000426 -0.000002510 0.000003166 43 1 0.000000549 -0.000003757 -0.000001940 44 1 -0.000000142 0.000001357 0.000005627 45 1 0.000000377 -0.000002670 -0.000002151 46 1 -0.000000238 0.000001508 -0.000000297 47 1 0.000000198 -0.000001580 -0.000001704 48 1 -0.000000416 0.000002618 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000076 Search for a local minimum. Step number 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= -1.91D-11 DEPred=-8.03D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00302 0.00381 0.00490 0.00610 Eigenvalues --- 0.00850 0.01013 0.01181 0.01503 0.01541 Eigenvalues --- 0.01738 0.01867 0.01955 0.02095 0.02103 Eigenvalues --- 0.02150 0.02167 0.02185 0.02197 0.02208 Eigenvalues --- 0.02211 0.02215 0.02221 0.02250 0.02261 Eigenvalues --- 0.02276 0.02286 0.02305 0.02330 0.02472 Eigenvalues --- 0.02519 0.02700 0.02820 0.03688 0.03912 Eigenvalues --- 0.04945 0.05152 0.05350 0.05590 0.05619 Eigenvalues --- 0.05694 0.05977 0.06515 0.06528 0.06776 Eigenvalues --- 0.07757 0.08238 0.08328 0.09324 0.12361 Eigenvalues --- 0.14491 0.14839 0.15402 0.15909 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16087 0.16170 0.16353 0.17055 Eigenvalues --- 0.17534 0.19450 0.20826 0.21974 0.22230 Eigenvalues --- 0.22765 0.23158 0.23329 0.23982 0.24072 Eigenvalues --- 0.24311 0.24777 0.24834 0.24994 0.25219 Eigenvalues --- 0.25369 0.25876 0.26160 0.26671 0.27584 Eigenvalues --- 0.28625 0.29248 0.29780 0.30498 0.31982 Eigenvalues --- 0.32568 0.32757 0.33732 0.34516 0.34550 Eigenvalues --- 0.34591 0.34692 0.34766 0.34893 0.35100 Eigenvalues --- 0.35480 0.35489 0.35518 0.35640 0.35662 Eigenvalues --- 0.35716 0.35756 0.36001 0.36054 0.36295 Eigenvalues --- 0.36392 0.40217 0.41629 0.42062 0.42671 Eigenvalues --- 0.43007 0.43500 0.44671 0.45912 0.46571 Eigenvalues --- 0.46784 0.46879 0.47430 0.47779 0.47810 Eigenvalues --- 0.48112 0.49391 0.49574 0.50090 0.51910 Eigenvalues --- 0.52330 0.53527 0.54926 0.56434 0.61201 Eigenvalues --- 0.63886 0.65703 1.28119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.39832886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35646 0.64354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.814290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707115 2.595522 2 9 0 -3.549905 -0.986240 1.770203 3 9 0 -6.992731 -0.953916 -1.394683 4 8 0 -0.814902 0.232482 -1.269217 5 7 0 -2.113607 2.018084 0.699670 6 7 0 1.554233 -1.055083 0.250581 7 7 0 -1.845306 2.724888 -0.422800 8 7 0 -3.653256 3.571436 0.626068 9 7 0 8.627950 0.999008 -1.668086 10 6 0 -1.513030 -0.224057 -0.137167 11 6 0 -0.879502 -1.583704 0.285861 12 6 0 -1.361787 0.816092 1.000588 13 6 0 -2.998514 -0.432733 -0.467576 14 6 0 -0.817887 -2.562554 -0.891193 15 6 0 0.487907 -1.412392 0.896638 16 6 0 -3.943215 -0.798710 0.489565 17 6 0 -3.470734 -0.253389 -1.767726 18 6 0 2.656782 -0.986623 1.076200 19 6 0 -5.286717 -0.979866 0.211886 20 6 0 -4.810251 -0.424950 -2.099533 21 6 0 -3.197503 2.528924 1.301367 22 6 0 2.414571 -1.304188 2.384057 23 6 0 -5.696304 -0.785238 -1.097858 24 6 0 3.951399 -0.574437 0.500171 25 6 0 -2.795527 3.643937 -0.420683 26 6 0 5.149799 -0.724849 1.208841 27 6 0 3.986532 -0.017624 -0.784005 28 6 0 6.354433 -0.319862 0.656974 29 6 0 5.185958 0.388847 -1.347084 30 6 0 6.375612 0.240340 -0.625633 31 6 0 7.621257 0.659701 -1.202534 32 1 0 -1.532487 -2.000845 1.057465 33 1 0 -0.306861 1.078885 1.099840 34 1 0 -1.726896 0.428192 1.950449 35 1 0 -0.157115 -2.177657 -1.668624 36 1 0 -1.813185 -2.713647 -1.315792 37 1 0 -0.436476 -3.528705 -0.552620 38 1 0 -1.008383 1.180250 -1.368694 39 1 0 -2.756864 0.021744 -2.534261 40 1 0 -5.984100 -1.260584 0.990667 41 1 0 -5.164516 -0.283320 -3.113215 42 1 0 -3.605927 2.119121 2.213719 43 1 0 3.099177 -1.311042 3.219134 44 1 0 -2.864400 4.390467 -1.198584 45 1 0 5.151004 -1.172936 2.196272 46 1 0 3.059623 0.093978 -1.333898 47 1 0 7.278049 -0.441005 1.211309 48 1 0 5.205157 0.821708 -2.340806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602032 4.266568 6.291967 0.000000 5 N 5.072398 3.497850 6.084813 2.958297 0.000000 6 N 2.560201 5.325994 8.704465 3.095224 4.806150 7 N 5.961608 4.635450 6.401104 2.826702 1.353329 8 N 7.156749 4.700228 5.976147 4.774617 2.188342 9 N 9.349085 12.808716 15.744660 9.482306 11.046530 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371219 2.391856 3.829769 12 C 3.662315 2.937443 6.370069 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126950 6.400774 2.820486 5.019161 15 C 1.745602 4.153150 7.837110 3.015601 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365403 17 C 6.249058 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245367 9.960895 4.363460 5.650367 19 C 6.540178 2.333433 2.343548 4.864215 4.392524 20 C 7.397004 4.108330 2.353686 4.133334 4.590843 21 C 5.939784 3.563759 5.814002 4.190266 1.340830 22 C 1.715963 6.004406 10.143909 5.112462 5.863365 23 C 7.495021 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619195 11.113436 5.147765 6.598884 25 C 7.097418 5.177607 6.301226 4.034961 2.088925 26 C 4.707195 8.721715 12.420621 6.529542 7.780745 27 C 4.968481 8.016239 11.036021 4.832365 6.599780 28 C 6.081088 9.988957 13.518805 7.444103 8.784959 29 C 6.286964 9.376762 12.252581 6.003403 7.754178 30 C 6.760401 10.283989 13.443596 7.219263 8.774032 31 C 8.191660 11.676522 14.704058 8.447233 10.011551 32 H 2.776256 2.367994 6.076459 3.303956 4.076457 33 H 3.337236 3.902751 7.419958 2.566502 2.075226 34 H 3.340737 2.314405 6.389769 3.352057 2.059550 35 H 4.386973 4.975544 6.949692 2.530016 5.200089 36 H 4.788840 3.939987 5.470885 3.111015 5.151856 37 H 3.828922 4.642529 7.093877 3.847498 5.928563 38 H 5.213369 4.583197 6.353563 0.972417 2.490305 39 H 6.455406 4.491476 4.493675 2.327222 3.854538 40 H 6.946828 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398388 42 H 5.817865 3.137374 5.825338 4.845623 2.128279 43 H 2.453021 6.812870 11.102318 6.152056 6.678615 44 H 8.044398 6.180016 6.756034 4.636191 3.129739 45 H 4.441315 8.713335 12.665434 7.041083 8.074465 46 H 4.896156 7.381611 10.107007 3.877540 5.882167 47 H 6.782587 10.856070 14.515834 8.491317 9.721733 48 H 7.107834 9.839725 12.362704 6.143012 8.014993 6 7 8 9 10 6 N 0.000000 7 N 5.128205 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611705 10.687305 12.755726 0.000000 10 C 3.201414 2.981320 4.423670 10.328557 0.000000 11 C 2.490732 4.472018 5.863866 10.043901 1.558509 12 C 3.544993 2.429676 3.603195 10.341670 1.548958 13 C 4.650867 3.361914 4.202156 11.775643 1.536026 14 C 3.033657 5.406665 6.925838 10.124828 2.553497 15 C 1.296962 4.929695 6.485444 8.868650 2.546496 16 C 5.508609 4.201116 4.381881 12.881049 2.574649 17 C 5.474172 3.649791 4.515844 12.163740 2.547977 18 C 1.379111 6.024210 7.797121 6.865033 4.409206 19 C 6.841473 5.096209 4.853256 14.179852 3.864428 20 C 6.813718 4.639376 4.973795 13.520320 3.842252 21 C 6.043860 2.199906 1.323091 12.288190 3.533515 22 C 2.313861 6.500651 7.980023 7.767281 4.790543 23 C 7.379796 5.254225 5.111416 14.446209 4.328699 24 C 2.457585 6.733441 8.662269 5.389545 5.512618 25 C 6.438307 1.321959 1.355227 11.791841 4.084919 26 C 3.735694 7.968339 9.812821 4.831762 6.815851 27 C 2.839501 6.454624 8.557804 4.833002 5.541317 28 C 4.873154 8.813180 10.737644 3.509159 7.908022 29 C 4.222191 7.466597 9.599683 3.510363 6.834910 30 C 5.068686 8.590554 10.641483 2.595248 7.917382 31 C 6.469993 9.720535 11.787138 1.159870 9.238573 32 H 3.327667 4.962015 5.977799 10.939023 2.141144 33 H 2.956134 2.719296 4.199480 9.354071 2.163952 34 H 3.981892 3.304716 3.917247 10.983737 2.197569 35 H 2.805751 5.332637 7.109197 9.341765 2.828502 36 H 4.067414 5.511455 6.830736 11.087164 2.770796 37 H 3.275188 6.411636 7.883462 10.193540 3.500324 38 H 3.766399 1.995260 4.085609 9.642686 1.934789 39 H 5.244088 3.549111 4.836476 11.459463 2.711753 40 H 7.577362 5.917051 5.377191 15.022873 4.726188 41 H 7.553299 5.225399 5.579004 13.927127 4.711021 42 H 6.368416 3.227688 2.152230 12.883742 3.923947 43 H 3.356289 7.348493 8.726852 7.732307 5.806785 44 H 7.160894 2.101082 2.149991 11.991520 4.924088 45 H 4.091010 8.426205 10.123715 5.633805 7.124230 46 H 2.469234 5.640046 7.810053 5.651285 4.737349 47 H 5.836280 9.794325 11.659143 3.490957 8.896546 48 H 4.854573 7.550488 9.738317 3.492779 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845167 4.491899 17 C 3.563909 3.640743 1.394828 3.624659 4.910495 18 C 3.672389 4.405042 5.888328 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867456 5.831145 20 C 4.741688 4.800295 2.438388 4.687047 6.166244 21 C 4.828881 2.528658 3.455455 6.032664 5.411102 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075014 2.792775 5.196202 6.528078 24 C 4.939854 5.514884 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081990 6.530925 6.171122 26 C 6.159707 6.694671 8.324104 6.587912 4.722650 27 C 5.222595 5.699506 7.004520 5.437886 4.124356 28 C 7.352879 7.806953 9.420985 7.672592 5.972201 29 C 6.583865 6.969008 8.272491 6.705578 5.509123 30 C 7.536222 7.927385 9.399588 7.724842 6.301897 31 C 8.916899 9.250583 10.701079 9.038751 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622863 34 H 2.745298 1.089039 2.864446 4.224428 3.066533 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753986 39 H 3.749006 3.882317 2.129819 3.624625 4.935216 40 H 5.163146 5.067391 3.424257 5.650334 6.474470 41 H 5.621927 5.709012 3.422468 5.387529 7.021653 42 H 4.986075 2.864565 3.751034 6.271501 5.564689 43 H 4.950588 5.417274 7.179492 5.814161 3.496140 44 H 6.467930 4.457618 4.880125 7.254461 7.021474 45 H 6.339195 6.913924 8.605732 6.862298 4.846737 46 H 4.577657 5.051747 6.142390 4.721042 3.722656 47 H 8.289020 8.733354 10.412803 8.629350 6.866487 48 H 7.050422 7.368155 8.507809 7.059155 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151536 6.832453 4.226511 4.784605 22 C 6.653274 7.278619 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767528 1.475717 9.251502 9.140422 25 C 4.677911 4.178466 7.308243 5.290154 4.840815 26 C 9.121717 9.132130 2.510230 10.487127 10.499422 27 C 8.069260 7.525563 2.483456 9.376079 8.903926 28 C 10.310134 10.120152 3.780601 11.668337 11.500415 29 C 9.387512 8.690669 3.763104 10.676174 10.057467 30 C 10.430795 9.924650 4.269821 11.755861 11.302147 31 C 11.778250 11.143852 5.705175 13.088337 12.510933 32 H 2.753043 3.846051 4.310333 3.981412 4.815996 33 H 4.137737 4.473028 3.612487 5.461308 5.725210 34 H 2.924301 4.162974 4.688566 4.204469 5.161132 35 H 4.570977 3.833105 4.107388 5.593196 4.990925 36 H 3.385754 3.000764 5.355823 4.171957 3.851596 37 H 4.564673 4.627191 4.322439 5.532259 5.581769 38 H 3.997831 2.877103 4.909814 5.046631 4.191061 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405908 4.636700 7.082451 4.054148 5.150421 43 H 7.570226 8.315717 2.212042 8.914957 9.572484 44 H 5.562485 4.717728 8.035620 6.057848 5.271269 45 H 9.260546 9.533793 2.740514 10.626433 10.873822 46 H 7.291204 6.553963 2.671806 8.555933 7.924039 47 H 11.250140 11.155545 4.655327 12.615965 12.533512 48 H 9.712335 8.761012 4.630357 10.947206 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834511 2.538386 9.781427 0.000000 25 C 2.090525 7.713342 5.337665 8.010224 0.000000 26 C 8.959522 3.032860 11.088844 1.400356 9.212483 27 C 7.902154 3.763366 9.718284 1.400137 7.715916 28 C 9.988508 4.412961 12.186726 2.421563 10.029697 29 C 9.048571 4.946551 10.948253 2.421653 8.669368 30 C 10.029729 5.208996 12.124602 2.794298 9.784492 31 C 11.260953 6.620428 13.396128 4.229676 10.863994 32 H 4.832243 4.221901 4.843603 5.693701 5.970239 33 H 3.240222 3.838547 6.111541 4.607153 3.883934 34 H 2.645196 4.510090 5.149834 5.945723 4.135850 35 H 6.341665 4.878601 5.739967 4.914660 6.512261 36 H 6.020831 5.792182 4.341069 6.411269 6.495006 37 H 6.910528 4.658434 5.957322 5.393470 7.551776 38 H 3.706803 5.654396 5.090492 5.583102 3.187847 39 H 4.603493 7.258904 3.369686 7.386746 4.193923 40 H 4.714024 8.513584 2.161183 9.971235 6.017743 41 H 5.591635 9.418318 2.143918 9.810261 5.318382 42 H 1.080340 6.927804 4.875605 8.203943 3.149902 43 H 7.620456 1.079855 9.811900 2.943065 8.517490 44 H 3.134654 8.551722 5.900657 8.601812 1.080361 45 H 9.176175 2.746007 11.343090 2.161946 9.653915 46 H 7.212850 4.024195 8.803125 2.146125 6.907891 47 H 10.888791 5.076795 13.182739 3.404427 10.992138 48 H 9.315830 5.884822 11.089141 3.404744 8.698437 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525290 8.390099 33 H 5.748084 4.815021 6.820957 6.052656 6.952400 34 H 7.012020 6.349744 8.218306 7.659167 8.504242 35 H 6.209170 4.755850 7.159614 5.936225 7.043513 36 H 7.668913 6.417791 8.736818 7.656008 8.732626 37 H 6.493906 5.651922 7.607643 6.898562 7.785601 38 H 6.942355 5.169713 7.782334 6.244730 7.480572 39 H 8.779723 6.966945 9.660042 8.039439 9.332351 40 H 11.148915 10.203328 12.378841 11.530650 12.554986 41 H 11.191970 9.446559 12.120307 10.521565 11.816803 42 H 9.260706 8.437859 10.372120 9.642117 10.546225 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807627 8.157108 10.517470 8.991290 10.145426 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266299 3.314920 0.000000 34 H 9.868276 2.595272 1.778606 0.000000 35 H 8.292823 3.058508 4.276901 4.727828 0.000000 36 H 10.020029 2.493837 4.742108 4.532872 1.776047 37 H 9.104515 2.475473 4.896663 4.856704 1.774496 38 H 8.646922 4.034885 2.568281 3.478299 3.477091 39 H 10.482647 4.300053 4.508520 4.619379 3.513600 40 H 13.914142 4.513236 6.141341 4.679415 6.470440 41 H 12.962097 5.791035 6.572841 6.161507 5.545215 42 H 11.825834 4.755018 3.634096 2.541517 6.740118 43 H 6.624514 5.157612 4.669503 5.284457 5.936721 44 H 11.129584 6.907432 4.773922 5.187480 7.119732 45 H 4.583949 6.830181 6.005093 7.066084 6.642516 46 H 4.598456 5.585193 4.269231 5.814586 3.952186 47 H 2.675067 8.948873 7.736495 9.076942 8.160371 48 H 2.675715 8.056730 6.502809 8.162297 6.180775 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139676 4.681537 2.399556 0.000000 40 H 4.982738 6.188880 6.023455 4.948185 0.000000 41 H 4.513163 6.280408 4.739075 2.495003 4.297512 42 H 6.247161 7.042442 4.523538 5.259583 4.309753 43 H 6.831117 5.625389 6.642798 8.316917 9.352782 44 H 7.182425 8.308150 3.712038 4.569610 6.816137 45 H 7.950365 6.657776 7.495633 9.291909 11.200522 46 H 5.623819 5.094795 4.210685 5.939496 9.435431 47 H 9.705755 8.494659 8.828921 10.721143 13.289281 48 H 7.925056 7.345184 6.299336 8.004445 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.461524 7.598375 0.000000 44 H 5.549831 4.165655 9.358830 0.000000 45 H 11.635807 9.355308 2.296805 10.330692 0.000000 46 H 8.422873 7.817695 4.765055 7.319302 4.294303 47 H 13.173602 11.225864 4.717128 11.489995 2.455647 48 H 10.456950 10.003108 6.316384 8.897104 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192140598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770810705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000416 -0.000002994 -0.000001975 2 9 0.000000296 -0.000002021 -0.000000411 3 9 -0.000000286 0.000001674 0.000000230 4 8 -0.000000237 0.000001444 0.000000482 5 7 0.000000154 -0.000000785 0.000002791 6 7 0.000000044 -0.000000352 -0.000001339 7 7 -0.000000011 0.000000508 0.000003598 8 7 0.000000105 -0.000000685 0.000004777 9 7 -0.000000285 0.000001742 -0.000000277 10 6 -0.000000015 0.000000129 0.000000130 11 6 0.000000019 -0.000000319 -0.000001531 12 6 0.000000202 -0.000001139 0.000001263 13 6 -0.000000103 0.000000528 0.000000145 14 6 -0.000000189 0.000000988 -0.000002672 15 6 0.000000155 -0.000001072 -0.000001628 16 6 0.000000115 -0.000000531 -0.000000134 17 6 -0.000000316 0.000002058 0.000000429 18 6 0.000000202 -0.000001268 -0.000001481 19 6 0.000000003 -0.000000209 -0.000000110 20 6 -0.000000371 0.000002462 0.000000462 21 6 0.000000305 -0.000001542 0.000003533 22 6 0.000000412 -0.000002787 -0.000001846 23 6 -0.000000154 0.000001301 0.000000240 24 6 0.000000056 -0.000000668 -0.000001267 25 6 0.000000026 0.000000533 0.000004775 26 6 0.000000187 -0.000001410 -0.000001615 27 6 -0.000000133 0.000000735 -0.000000626 28 6 0.000000108 -0.000000848 -0.000001317 29 6 -0.000000263 0.000001380 -0.000000395 30 6 -0.000000125 0.000000574 -0.000000724 31 6 -0.000000106 0.000001269 -0.000000514 32 1 0.000000163 -0.000001210 -0.000001917 33 1 0.000000205 -0.000001282 0.000001391 34 1 0.000000356 -0.000002237 0.000000900 35 1 -0.000000316 0.000001885 -0.000002359 36 1 -0.000000270 0.000001501 -0.000002678 37 1 -0.000000143 0.000000610 -0.000003852 38 1 -0.000000195 0.000001547 0.000001641 39 1 -0.000000433 0.000002928 0.000000624 40 1 0.000000172 -0.000001084 -0.000000281 41 1 -0.000000552 0.000003621 0.000000694 42 1 0.000000398 -0.000002517 0.000003158 43 1 0.000000547 -0.000003751 -0.000001931 44 1 -0.000000136 0.000001392 0.000005634 45 1 0.000000376 -0.000002575 -0.000002124 46 1 -0.000000209 0.000001427 -0.000000330 47 1 0.000000213 -0.000001490 -0.000001670 48 1 -0.000000386 0.000002541 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000070 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= 4.09D-11 DEPred=-1.81D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00283 0.00315 0.00556 0.00640 Eigenvalues --- 0.00870 0.01003 0.01220 0.01486 0.01581 Eigenvalues --- 0.01722 0.01854 0.01955 0.02088 0.02102 Eigenvalues --- 0.02152 0.02166 0.02184 0.02199 0.02206 Eigenvalues --- 0.02211 0.02214 0.02220 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02315 0.02325 0.02474 Eigenvalues --- 0.02518 0.02691 0.02822 0.03526 0.03908 Eigenvalues --- 0.04947 0.05203 0.05270 0.05526 0.05619 Eigenvalues --- 0.05687 0.05915 0.06488 0.06508 0.06814 Eigenvalues --- 0.07810 0.08286 0.08438 0.09319 0.12389 Eigenvalues --- 0.14273 0.15139 0.15484 0.15906 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16071 0.16168 0.16335 0.17069 Eigenvalues --- 0.17655 0.19606 0.20063 0.21900 0.22022 Eigenvalues --- 0.22781 0.22916 0.23300 0.23942 0.24035 Eigenvalues --- 0.24313 0.24752 0.24836 0.24988 0.25168 Eigenvalues --- 0.25375 0.25872 0.26198 0.26671 0.27300 Eigenvalues --- 0.28602 0.29131 0.29680 0.30774 0.32000 Eigenvalues --- 0.32521 0.32803 0.32945 0.34510 0.34550 Eigenvalues --- 0.34606 0.34701 0.34869 0.34903 0.35051 Eigenvalues --- 0.35485 0.35488 0.35516 0.35634 0.35670 Eigenvalues --- 0.35706 0.35733 0.36011 0.36061 0.36217 Eigenvalues --- 0.36373 0.40225 0.41623 0.42067 0.42672 Eigenvalues --- 0.43004 0.43520 0.44333 0.45878 0.46319 Eigenvalues --- 0.46726 0.46940 0.47424 0.47775 0.47833 Eigenvalues --- 0.48115 0.48865 0.49522 0.50040 0.51955 Eigenvalues --- 0.52319 0.53526 0.54981 0.56433 0.61094 Eigenvalues --- 0.64173 0.65230 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.47829881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48161 0.51839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 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0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01166 0.00000 0.00000 -0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.101426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707104 2.595526 2 9 0 -3.549908 -0.986249 1.770200 3 9 0 -6.992727 -0.953920 -1.394694 4 8 0 -0.814901 0.232489 -1.269210 5 7 0 -2.113613 2.018085 0.699677 6 7 0 1.554234 -1.055080 0.250583 7 7 0 -1.845306 2.724895 -0.422788 8 7 0 -3.653270 3.571429 0.626065 9 7 0 8.627954 0.998991 -1.668097 10 6 0 -1.513031 -0.224053 -0.137162 11 6 0 -0.879500 -1.583700 0.285865 12 6 0 -1.361793 0.816094 1.000595 13 6 0 -2.998513 -0.432732 -0.467576 14 6 0 -0.817886 -2.562550 -0.891189 15 6 0 0.487909 -1.412387 0.896641 16 6 0 -3.943215 -0.798715 0.489562 17 6 0 -3.470730 -0.253383 -1.767726 18 6 0 2.656784 -0.986618 1.076200 19 6 0 -5.286717 -0.979873 0.211879 20 6 0 -4.810246 -0.424946 -2.099537 21 6 0 -3.197518 2.528917 1.301365 22 6 0 2.414573 -1.304180 2.384059 23 6 0 -5.696301 -0.785241 -1.097865 24 6 0 3.951402 -0.574437 0.500170 25 6 0 -2.795532 3.643939 -0.420676 26 6 0 5.149801 -0.724845 1.208840 27 6 0 3.986534 -0.017630 -0.784010 28 6 0 6.354436 -0.319863 0.656970 29 6 0 5.185961 0.388837 -1.347090 30 6 0 6.375615 0.240332 -0.625639 31 6 0 7.621260 0.659688 -1.202543 32 1 0 -1.532485 -2.000842 1.057468 33 1 0 -0.306867 1.078888 1.099851 34 1 0 -1.726904 0.428191 1.950454 35 1 0 -0.157115 -2.177652 -1.668622 36 1 0 -1.813183 -2.713644 -1.315787 37 1 0 -0.436472 -3.528700 -0.552617 38 1 0 -1.008380 1.180258 -1.368684 39 1 0 -2.756860 0.021755 -2.534258 40 1 0 -5.984100 -1.260596 0.990657 41 1 0 -5.164509 -0.283313 -3.113218 42 1 0 -3.605949 2.119109 2.213711 43 1 0 3.099180 -1.311032 3.219136 44 1 0 -2.864401 4.390471 -1.198576 45 1 0 5.151006 -1.172927 2.196274 46 1 0 3.059626 0.093970 -1.333902 47 1 0 7.278052 -0.441004 1.211306 48 1 0 5.205160 0.821693 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072395 3.497854 6.084813 2.958297 0.000000 6 N 2.560201 5.325997 8.704465 3.095223 4.806155 7 N 5.961601 4.635457 6.401111 2.826703 1.353329 8 N 7.156748 4.700229 5.976138 4.774613 2.188342 9 N 9.349086 12.808723 15.744658 9.482307 11.046546 10 C 3.851480 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371219 2.391856 3.829769 12 C 3.662312 2.937444 6.370068 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126944 6.400771 2.820488 5.019161 15 C 1.745602 4.153151 7.837111 3.015599 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365405 17 C 6.249059 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245371 9.960896 4.363458 5.650372 19 C 6.540181 2.333433 2.343548 4.864215 4.392526 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939784 3.563759 5.813991 4.190262 1.340830 22 C 1.715963 6.004410 10.143912 5.112458 5.863365 23 C 7.495024 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619201 11.113436 5.147764 6.598892 25 C 7.097413 5.177612 6.301227 4.034960 2.088925 26 C 4.707195 8.721720 12.420622 6.529540 7.780752 27 C 4.968482 8.016245 11.036020 4.832366 6.599793 28 C 6.081088 9.988963 13.518805 7.444102 8.784969 29 C 6.286964 9.376768 12.252579 6.003404 7.754192 30 C 6.760402 10.283996 13.443595 7.219264 8.774045 31 C 8.191660 11.676528 14.704056 8.447234 10.011566 32 H 2.776256 2.367991 6.076461 3.303956 4.076456 33 H 3.337230 3.902752 7.419958 2.566503 2.075225 34 H 3.340737 2.314406 6.389768 3.352057 2.059550 35 H 4.386975 4.975538 6.949687 2.530018 5.200089 36 H 4.788841 3.939978 5.470880 3.111019 5.151856 37 H 3.828925 4.642523 7.093874 3.847500 5.928563 38 H 5.213362 4.583199 6.353566 0.972417 2.490304 39 H 6.455405 4.491476 4.493675 2.327222 3.854535 40 H 6.946832 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398386 42 H 5.817868 3.137370 5.825321 4.845619 2.128278 43 H 2.453021 6.812876 11.102321 6.152051 6.678615 44 H 8.044392 6.180022 6.756038 4.636190 3.129739 45 H 4.441315 8.713340 12.665435 7.041080 8.074469 46 H 4.896156 7.381617 10.107006 3.877542 5.882182 47 H 6.782587 10.856076 14.515834 8.491315 9.721742 48 H 7.107834 9.839732 12.362701 6.143015 8.015010 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611705 10.687315 12.755747 0.000000 10 C 3.201416 2.981323 4.423667 10.328560 0.000000 11 C 2.490732 4.472020 5.863863 10.043901 1.558509 12 C 3.545000 2.429676 3.603195 10.341683 1.548958 13 C 4.650868 3.361919 4.202150 11.775644 1.536026 14 C 3.033655 5.406668 6.925833 10.124823 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546496 16 C 5.508610 4.201123 4.381878 12.881053 2.574649 17 C 5.474172 3.649795 4.515833 12.163738 2.547977 18 C 1.379111 6.024210 7.797127 6.865033 4.409207 19 C 6.841474 5.096216 4.853251 14.179854 3.864428 20 C 6.813717 4.639381 4.973783 13.520316 3.842252 21 C 6.043866 2.199906 1.323091 12.288212 3.533511 22 C 2.313861 6.500646 7.980026 7.767281 4.790543 23 C 7.379796 5.254231 5.111407 14.446208 4.328699 24 C 2.457585 6.733443 8.662279 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791854 4.084918 26 C 3.735695 7.968340 9.812831 4.831762 6.815852 27 C 2.839501 6.454632 8.557819 4.833002 5.541321 28 C 4.873154 8.813182 10.737657 3.509159 7.908024 29 C 4.222191 7.466607 9.599700 3.510363 6.834914 30 C 5.068685 8.590561 10.641500 2.595248 7.917386 31 C 6.469993 9.720544 11.787157 1.159870 9.238577 32 H 3.327667 4.962016 5.977795 10.939023 2.141144 33 H 2.956142 2.719294 4.199481 9.354087 2.163952 34 H 3.981900 3.304716 3.917248 10.983752 2.197569 35 H 2.805749 5.332640 7.109193 9.341760 2.828502 36 H 4.067413 5.511460 6.830729 11.087160 2.770796 37 H 3.275185 6.411639 7.883458 10.193532 3.500324 38 H 3.766397 1.995261 4.085605 9.642688 1.934789 39 H 5.244086 3.549113 4.836464 11.459459 2.711753 40 H 7.577363 5.917058 5.377189 15.022876 4.726189 41 H 7.553297 5.225403 5.578989 13.927122 4.711021 42 H 6.368424 3.227688 2.152230 12.883767 3.923942 43 H 3.356289 7.348487 8.726856 7.732308 5.806784 44 H 7.160895 2.101082 2.149991 11.991531 4.924088 45 H 4.091010 8.426202 10.123722 5.633805 7.124231 46 H 2.469233 5.640057 7.810068 5.651285 4.737353 47 H 5.836280 9.794327 11.659156 3.490957 8.896548 48 H 4.854573 7.550501 9.738337 3.492779 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563910 3.640742 1.394828 3.624659 4.910495 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867451 5.831146 20 C 4.741689 4.800294 2.438388 4.687046 6.166244 21 C 4.828878 2.528658 3.455448 6.032659 5.411104 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074822 5.075014 2.792775 5.196199 6.528079 24 C 4.939854 5.514892 7.018399 5.351128 3.585406 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159707 6.694678 8.324105 6.587911 4.722650 27 C 5.222595 5.699519 7.004521 5.437881 4.124356 28 C 7.352879 7.806962 9.420986 7.672590 5.972201 29 C 6.583864 6.969022 8.272493 6.705573 5.509123 30 C 7.536221 7.927397 9.399589 7.724838 6.301897 31 C 8.916898 9.250596 10.701081 9.038746 7.719117 32 H 1.093512 2.822675 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622864 34 H 2.745298 1.089039 2.864445 4.224427 3.066537 35 H 2.166711 4.187897 3.544121 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777949 3.753982 39 H 3.749008 3.882315 2.129819 3.624628 4.935216 40 H 5.163145 5.067392 3.424257 5.650328 6.474471 41 H 5.621928 5.709011 3.422469 5.387529 7.021653 42 H 4.986071 2.864565 3.751023 6.271494 5.564692 43 H 4.950588 5.417275 7.179492 5.814162 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021472 45 H 6.339195 6.913928 8.605733 6.862299 4.846737 46 H 4.577657 5.051761 6.142392 4.721037 3.722656 47 H 8.289020 8.733362 10.412804 8.629348 6.866487 48 H 7.050422 7.368169 8.507811 7.059149 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505456 4.151525 6.832462 4.226504 4.784593 22 C 6.653276 7.278619 1.367481 8.008334 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897809 7.767527 1.475717 9.251504 9.140421 25 C 4.677915 4.178463 7.308245 5.290158 4.840813 26 C 9.121719 9.132129 2.510230 10.487129 10.499421 27 C 8.069263 7.525561 2.483456 9.376081 8.903924 28 C 10.310138 10.120151 3.780601 11.668340 11.500413 29 C 9.387515 8.690667 3.763104 10.676176 10.057464 30 C 10.430798 9.924648 4.269821 11.755863 11.302144 31 C 11.778253 11.143850 5.705175 13.088339 12.510930 32 H 2.753043 3.846054 4.310333 3.981414 4.815999 33 H 4.137738 4.473027 3.612493 5.461309 5.725209 34 H 2.924302 4.162972 4.688574 4.204468 5.161131 35 H 4.570971 3.833103 4.107388 5.593190 4.990922 36 H 3.385747 3.000766 5.355822 4.171950 3.851596 37 H 4.564669 4.627193 4.322436 5.532255 5.581769 38 H 3.997833 2.877105 4.909810 5.046634 4.191064 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405897 4.636685 7.082463 4.054134 5.150403 43 H 7.570229 8.315716 2.212042 8.914961 9.572484 44 H 5.562490 4.717727 8.035619 6.057854 5.271270 45 H 9.260548 9.533792 2.740514 10.626436 10.873822 46 H 7.291207 6.553961 2.671806 8.555935 7.924037 47 H 11.250143 11.155544 4.655327 12.615968 12.533511 48 H 9.712339 8.761010 4.630357 10.947208 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834524 2.538386 9.781428 0.000000 25 C 2.090525 7.713340 5.337667 8.010228 0.000000 26 C 8.959535 3.032860 11.088844 1.400356 9.212487 27 C 7.902170 3.763366 9.718283 1.400137 7.715926 28 C 9.988523 4.412961 12.186726 2.421563 10.029703 29 C 9.048590 4.946551 10.948251 2.421653 8.669381 30 C 10.029748 5.208997 12.124602 2.794298 9.784502 31 C 11.260974 6.620429 13.396127 4.229676 10.864006 32 H 4.832239 4.221901 4.843605 5.693701 5.970239 33 H 3.240224 3.838547 6.111541 4.607163 3.883933 34 H 2.645197 4.510095 5.149833 5.945733 4.135850 35 H 6.341660 4.878601 5.739961 4.914658 6.512260 36 H 6.020824 5.792182 4.341064 6.411267 6.495006 37 H 6.910524 4.658435 5.957320 5.393465 7.551776 38 H 3.706800 5.654389 5.090495 5.583100 3.187845 39 H 4.603482 7.258902 3.369686 7.386743 4.193917 40 H 4.714020 8.513588 2.161183 9.971238 6.017748 41 H 5.591622 9.418318 2.143918 9.810258 5.318378 42 H 1.080340 6.927814 4.875588 8.203960 3.149902 43 H 7.620463 1.079855 9.811903 2.943065 8.517488 44 H 3.134654 8.551718 5.900661 8.601814 1.080361 45 H 9.176184 2.746007 11.343091 2.161946 9.653915 46 H 7.212867 4.024196 8.803124 2.146125 6.907904 47 H 10.888806 5.076795 13.182739 3.404427 10.992143 48 H 9.315851 5.884822 11.089140 3.404744 8.698452 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525290 8.390099 33 H 5.748092 4.815037 6.820968 6.052673 6.952414 34 H 7.012030 6.349758 8.218317 7.659181 8.504256 35 H 6.209170 4.755845 7.159612 5.936220 7.043509 36 H 7.668912 6.417788 8.736816 7.656003 8.732623 37 H 6.493903 5.651914 7.607639 6.898553 7.785594 38 H 6.942351 5.169714 7.782332 6.244732 7.480572 39 H 8.779720 6.966942 9.660039 8.039435 9.332347 40 H 11.148919 10.203330 12.378844 11.530653 12.554989 41 H 11.191968 9.446555 12.120303 10.521561 11.816799 42 H 9.260723 8.437878 10.372139 9.642138 10.546247 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807627 8.157116 10.517473 8.991300 10.145433 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266314 3.314917 0.000000 34 H 9.868291 2.595270 1.778606 0.000000 35 H 8.292819 3.058508 4.276905 4.727829 0.000000 36 H 10.020025 2.493837 4.742109 4.532870 1.776047 37 H 9.104507 2.475473 4.896663 4.856703 1.774496 38 H 8.646923 4.034885 2.568279 3.478299 3.477092 39 H 10.482643 4.300057 4.508519 4.619377 3.513601 40 H 13.914145 4.513236 6.141342 4.679415 6.470434 41 H 12.962092 5.791039 6.572840 6.161505 5.545212 42 H 11.825858 4.755012 3.634100 2.541518 6.740112 43 H 6.624515 5.157612 4.669502 5.284462 5.936721 44 H 11.129593 6.907432 4.773921 5.187480 7.119732 45 H 4.583949 6.830181 6.005097 7.066092 6.642517 46 H 4.598456 5.585193 4.269250 5.814600 3.952180 47 H 2.675067 8.948873 7.736504 9.076953 8.160370 48 H 2.675715 8.056729 6.502828 8.162313 6.180769 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813245 0.000000 39 H 3.139683 4.681541 2.399557 0.000000 40 H 4.982729 6.188874 6.023458 4.948185 0.000000 41 H 4.513165 6.280410 4.739077 2.495003 4.297512 42 H 6.247149 7.042435 4.523534 5.259568 4.309741 43 H 6.831117 5.625389 6.642791 8.316915 9.352787 44 H 7.182427 8.308151 3.712037 4.569606 6.816144 45 H 7.950365 6.657775 7.495628 9.291907 11.200526 46 H 5.623815 5.094786 4.210689 5.939493 9.435433 47 H 9.705753 8.494655 8.828918 10.721140 13.289285 48 H 7.925050 7.345174 6.299340 8.004441 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461524 7.598387 0.000000 44 H 5.549830 4.165655 9.358825 0.000000 45 H 11.635806 9.355322 2.296804 10.330690 0.000000 46 H 8.422868 7.817713 4.765056 7.319312 4.294303 47 H 13.173599 11.225884 4.717129 11.489997 2.455646 48 H 10.456944 10.003131 6.316385 8.897118 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190914566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769584564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 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 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3470 3240. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000428 -0.000003035 -0.000002009 2 9 0.000000296 -0.000001986 -0.000000393 3 9 -0.000000271 0.000001682 0.000000248 4 8 -0.000000198 0.000001440 0.000000524 5 7 0.000000107 -0.000000790 0.000002727 6 7 0.000000014 -0.000000311 -0.000001345 7 7 -0.000000102 0.000000351 0.000003416 8 7 0.000000259 -0.000000626 0.000004880 9 7 -0.000000273 0.000001787 -0.000000263 10 6 -0.000000014 0.000000113 0.000000143 11 6 0.000000011 -0.000000290 -0.000001560 12 6 0.000000214 -0.000001171 0.000001263 13 6 -0.000000107 0.000000563 0.000000114 14 6 -0.000000183 0.000000992 -0.000002690 15 6 0.000000171 -0.000001066 -0.000001596 16 6 0.000000096 -0.000000527 -0.000000095 17 6 -0.000000296 0.000002032 0.000000437 18 6 0.000000154 -0.000001286 -0.000001495 19 6 -0.000000001 -0.000000168 -0.000000109 20 6 -0.000000379 0.000002429 0.000000468 21 6 0.000000333 -0.000001422 0.000003611 22 6 0.000000429 -0.000002824 -0.000001799 23 6 -0.000000168 0.000001314 0.000000213 24 6 0.000000086 -0.000000673 -0.000001260 25 6 -0.000000049 0.000000469 0.000004809 26 6 0.000000234 -0.000001503 -0.000001647 27 6 -0.000000136 0.000000829 -0.000000636 28 6 0.000000095 -0.000000859 -0.000001424 29 6 -0.000000176 0.000001436 -0.000000304 30 6 -0.000000055 0.000000629 -0.000000764 31 6 -0.000000263 0.000001181 -0.000000455 32 1 0.000000171 -0.000001224 -0.000001910 33 1 0.000000214 -0.000001276 0.000001395 34 1 0.000000349 -0.000002225 0.000000889 35 1 -0.000000317 0.000001882 -0.000002352 36 1 -0.000000263 0.000001502 -0.000002675 37 1 -0.000000141 0.000000610 -0.000003856 38 1 -0.000000226 0.000001560 0.000001623 39 1 -0.000000440 0.000002886 0.000000609 40 1 0.000000165 -0.000001057 -0.000000279 41 1 -0.000000545 0.000003598 0.000000688 42 1 0.000000430 -0.000002472 0.000003179 43 1 0.000000552 -0.000003752 -0.000001937 44 1 -0.000000148 0.000001375 0.000005617 45 1 0.000000374 -0.000002630 -0.000002139 46 1 -0.000000234 0.000001454 -0.000000322 47 1 0.000000207 -0.000001528 -0.000001679 48 1 -0.000000404 0.000002591 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001546 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 0.000000064 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= -1.96D-11 DEPred=-1.10D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00301 0.00367 0.00451 0.00643 Eigenvalues --- 0.00856 0.01017 0.01157 0.01501 0.01548 Eigenvalues --- 0.01738 0.01875 0.01967 0.02098 0.02103 Eigenvalues --- 0.02150 0.02166 0.02186 0.02198 0.02209 Eigenvalues --- 0.02211 0.02214 0.02227 0.02250 0.02262 Eigenvalues --- 0.02276 0.02286 0.02303 0.02335 0.02465 Eigenvalues --- 0.02517 0.02750 0.02825 0.03636 0.03919 Eigenvalues --- 0.04959 0.05134 0.05305 0.05551 0.05618 Eigenvalues --- 0.05691 0.05963 0.06489 0.06509 0.06875 Eigenvalues --- 0.07781 0.08238 0.08354 0.09318 0.12339 Eigenvalues --- 0.14563 0.14954 0.15356 0.15895 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16072 0.16168 0.16350 0.17083 Eigenvalues --- 0.17629 0.19486 0.20353 0.21976 0.22199 Eigenvalues --- 0.22752 0.23175 0.23354 0.23969 0.24132 Eigenvalues --- 0.24289 0.24778 0.24838 0.24979 0.25161 Eigenvalues --- 0.25413 0.25878 0.26151 0.26678 0.27505 Eigenvalues --- 0.28612 0.29176 0.29771 0.30437 0.32005 Eigenvalues --- 0.32498 0.32647 0.33352 0.34516 0.34548 Eigenvalues --- 0.34582 0.34667 0.34742 0.34885 0.35079 Eigenvalues --- 0.35476 0.35488 0.35519 0.35643 0.35653 Eigenvalues --- 0.35708 0.35735 0.36003 0.36056 0.36216 Eigenvalues --- 0.36360 0.40176 0.41597 0.42058 0.42674 Eigenvalues --- 0.42912 0.43500 0.44689 0.45910 0.46522 Eigenvalues --- 0.46776 0.46985 0.47388 0.47787 0.47809 Eigenvalues --- 0.48107 0.49344 0.49483 0.50054 0.51850 Eigenvalues --- 0.52324 0.53535 0.54940 0.56468 0.61054 Eigenvalues --- 0.63801 0.65270 1.28075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.11207469D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70150 0.29850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 -0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 -0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 -0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 0.00000 -0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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=-2.064915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760040 -1.707129 2.595515 2 9 0 -3.549901 -0.986232 1.770205 3 9 0 -6.992737 -0.953902 -1.394670 4 8 0 -0.814904 0.232474 -1.269226 5 7 0 -2.113597 2.018080 0.699666 6 7 0 1.554231 -1.055089 0.250578 7 7 0 -1.845307 2.724880 -0.422810 8 7 0 -3.653238 3.571442 0.626079 9 7 0 8.627945 0.999030 -1.668072 10 6 0 -1.513029 -0.224062 -0.137173 11 6 0 -0.879503 -1.583711 0.285853 12 6 0 -1.361779 0.816087 1.000580 13 6 0 -2.998514 -0.432734 -0.467578 14 6 0 -0.817889 -2.562560 -0.891202 15 6 0 0.487905 -1.412402 0.896632 16 6 0 -3.943214 -0.798704 0.489568 17 6 0 -3.470738 -0.253392 -1.767727 18 6 0 2.656779 -0.986629 1.076198 19 6 0 -5.286718 -0.979855 0.211894 20 6 0 -4.810257 -0.424948 -2.099529 21 6 0 -3.197482 2.528929 1.301375 22 6 0 2.414567 -1.304200 2.384053 23 6 0 -5.696309 -0.785230 -1.097849 24 6 0 3.951396 -0.574439 0.500172 25 6 0 -2.795523 3.643935 -0.420683 26 6 0 5.149793 -0.724835 1.208849 27 6 0 3.986530 -0.017635 -0.784009 28 6 0 6.354427 -0.319842 0.656985 29 6 0 5.185957 0.388841 -1.347084 30 6 0 6.375608 0.240350 -0.625626 31 6 0 7.621252 0.659717 -1.202524 32 1 0 -1.532490 -2.000851 1.057456 33 1 0 -0.306851 1.078877 1.099826 34 1 0 -1.726883 0.428189 1.950443 35 1 0 -0.157114 -2.177664 -1.668631 36 1 0 -1.813186 -2.713650 -1.315803 37 1 0 -0.436481 -3.528712 -0.552628 38 1 0 -1.008387 1.180241 -1.368706 39 1 0 -2.756869 0.021735 -2.534265 40 1 0 -5.984099 -1.260567 0.990678 41 1 0 -5.164524 -0.283321 -3.113210 42 1 0 -3.605896 2.119132 2.213733 43 1 0 3.099172 -1.311056 3.219132 44 1 0 -2.864401 4.390462 -1.198586 45 1 0 5.150997 -1.172914 2.196284 46 1 0 3.059624 0.093956 -1.333906 47 1 0 7.278042 -0.440973 1.211326 48 1 0 5.205157 0.821695 -2.340809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447069 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602036 4.266568 6.291967 0.000000 5 N 5.072398 3.497845 6.084811 2.958298 0.000000 6 N 2.560201 5.325990 8.704466 3.095226 4.806143 7 N 5.961613 4.635441 6.401092 2.826701 1.353329 8 N 7.156746 4.700223 5.976154 4.774623 2.188342 9 N 9.349086 12.808706 15.744662 9.482303 11.046509 10 C 3.851483 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371220 2.391856 3.829769 12 C 3.662315 2.937441 6.370069 2.406594 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921583 4.126959 6.400781 2.820483 5.019162 15 C 1.745602 4.153147 7.837110 3.015604 4.309851 16 C 5.232671 1.352736 3.588040 3.734034 3.365399 17 C 6.249057 3.613902 3.610313 2.745546 3.617933 18 C 2.534771 6.245360 9.960894 4.363463 5.650358 19 C 6.540173 2.333433 2.343548 4.864214 4.392520 20 C 7.397001 4.108330 2.353686 4.133334 4.590844 21 C 5.939778 3.563756 5.814012 4.190271 1.340830 22 C 1.715963 6.004398 10.143906 5.112465 5.863359 23 C 7.495017 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619188 11.113436 5.147766 6.598871 25 C 7.097420 5.177598 6.301219 4.034965 2.088925 26 C 4.707195 8.721705 12.420621 6.529541 7.780726 27 C 4.968482 8.016233 11.036023 4.832366 6.599771 28 C 6.081088 9.988947 13.518805 7.444101 8.784938 29 C 6.286964 9.376755 12.252583 6.003402 7.754166 30 C 6.760402 10.283980 13.443598 7.219262 8.774015 31 C 8.191660 11.676512 14.704059 8.447231 10.011532 32 H 2.776255 2.367997 6.076456 3.303955 4.076458 33 H 3.337241 3.902751 7.419958 2.566500 2.075226 34 H 3.340732 2.314404 6.389771 3.352057 2.059550 35 H 4.386971 4.975551 6.949704 2.530015 5.200089 36 H 4.788839 3.940000 5.470894 3.111010 5.151857 37 H 3.828921 4.642536 7.093882 3.847497 5.928563 38 H 5.213377 4.583194 6.353557 0.972417 2.490307 39 H 6.455406 4.491476 4.493675 2.327222 3.854542 40 H 6.946822 2.570650 2.607926 5.835831 5.080847 41 H 8.349684 5.191227 2.597195 4.752422 5.398391 42 H 5.817855 3.137377 5.825358 4.845630 2.128279 43 H 2.453021 6.812861 11.102313 6.152059 6.678609 44 H 8.044402 6.180006 6.756022 4.636194 3.129738 45 H 4.441315 8.713324 12.665433 7.041083 8.074443 46 H 4.896156 7.381608 10.107010 3.877543 5.882167 47 H 6.782586 10.856058 14.515834 8.491315 9.721709 48 H 7.107835 9.839719 12.362707 6.143012 8.014985 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687293 12.755700 0.000000 10 C 3.201412 2.981318 4.423674 10.328551 0.000000 11 C 2.490732 4.472017 5.863869 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341651 1.548958 13 C 4.650867 3.361907 4.202163 11.775640 1.536026 14 C 3.033658 5.406662 6.925844 10.124832 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508607 4.201106 4.381882 12.881044 2.574649 17 C 5.474174 3.649785 4.515857 12.163742 2.547977 18 C 1.379111 6.024210 7.797110 6.865033 4.409204 19 C 6.841472 5.096197 4.853258 14.179849 3.864427 20 C 6.813720 4.639368 4.973808 13.520323 3.842252 21 C 6.043850 2.199906 1.323091 12.288162 3.533520 22 C 2.313861 6.500653 7.980013 7.767281 4.790542 23 C 7.379797 5.254214 5.111424 14.446210 4.328699 24 C 2.457585 6.733437 8.662254 5.389545 5.512615 25 C 6.438305 1.321959 1.355227 11.791824 4.084920 26 C 3.735696 7.968329 9.812796 4.831762 6.815846 27 C 2.839500 6.454625 8.557796 4.833002 5.541314 28 C 4.873155 8.813168 10.737616 3.509159 7.908017 29 C 4.222190 7.466594 9.599671 3.510363 6.834907 30 C 5.068686 8.590545 10.641461 2.595248 7.917377 31 C 6.469993 9.720524 11.787114 1.159870 9.238568 32 H 3.327667 4.962014 5.977801 10.939023 2.141144 33 H 2.956122 2.719300 4.199478 9.354048 2.163951 34 H 3.981880 3.304716 3.917247 10.983714 2.197569 35 H 2.805751 5.332635 7.109205 9.341769 2.828503 36 H 4.067415 5.511449 6.830744 11.087168 2.770796 37 H 3.275193 6.411634 7.883467 10.193551 3.500324 38 H 3.766403 1.995260 4.085614 9.642684 1.934788 39 H 5.244090 3.549109 4.836492 11.459467 2.711752 40 H 7.577360 5.917038 5.377189 15.022868 4.726189 41 H 7.553301 5.225392 5.579019 13.927134 4.711021 42 H 6.368404 3.227688 2.152230 12.883707 3.923954 43 H 3.356289 7.348496 8.726840 7.732308 5.806784 44 H 7.160894 2.101082 2.149991 11.991508 4.924088 45 H 4.091012 8.426192 10.123685 5.633804 7.124225 46 H 2.469231 5.640054 7.810055 5.651285 4.737348 47 H 5.836282 9.794310 11.659110 3.490957 8.896540 48 H 4.854571 7.550488 9.738310 3.492779 7.147282 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077457 0.000000 15 C 1.507383 2.897982 3.869876 2.494857 0.000000 16 C 3.169237 3.087474 1.393743 3.845175 4.491898 17 C 3.563907 3.640744 1.394828 3.624660 4.910495 18 C 3.672389 4.405032 5.888326 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867464 5.831144 20 C 4.741688 4.800296 2.438388 4.687050 6.166244 21 C 4.828884 2.528658 3.455464 6.032671 5.411098 22 C 3.915542 4.546471 6.180025 4.770696 2.436423 23 C 5.074822 5.075015 2.792775 5.196208 6.528078 24 C 4.939854 5.514871 7.018396 5.351134 3.585406 25 C 5.612362 3.474526 4.081989 6.530926 6.171123 26 C 6.159709 6.694654 8.324101 6.587919 4.722651 27 C 5.222593 5.699496 7.004519 5.437884 4.124355 28 C 7.352880 7.806934 9.420982 7.672600 5.972202 29 C 6.583863 6.968996 8.272490 6.705577 5.509122 30 C 7.536222 7.927369 9.399585 7.724846 6.301897 31 C 8.916899 9.250565 10.701076 9.038755 7.719117 32 H 1.093512 2.822680 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181557 2.622861 34 H 2.745297 1.089039 2.864448 4.224428 3.066526 35 H 2.166711 4.187893 3.544131 1.090488 2.753589 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163873 4.705944 4.019493 1.092498 2.726465 38 H 3.223913 2.423017 2.715572 3.777944 3.753991 39 H 3.749003 3.882319 2.129819 3.624622 4.935217 40 H 5.163148 5.067390 3.424257 5.650343 6.474468 41 H 5.621926 5.709014 3.422469 5.387531 7.021653 42 H 4.986079 2.864565 3.751048 6.271510 5.564683 43 H 4.950588 5.417268 7.179489 5.814162 3.496140 44 H 6.467931 4.457618 4.880121 7.254462 7.021476 45 H 6.339198 6.913905 8.605728 6.862309 4.846739 46 H 4.577653 5.051742 6.142391 4.721035 3.722654 47 H 8.289022 8.733333 10.412799 8.629360 6.866488 48 H 7.050420 7.368144 8.507809 7.059152 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505466 4.151550 6.832439 4.226517 4.784620 22 C 6.653269 7.278618 1.367481 8.008325 8.548314 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767529 1.475717 9.251499 9.140424 25 C 4.677905 4.178468 7.308240 5.290146 4.840815 26 C 9.121711 9.132131 2.510230 10.487122 10.499424 27 C 8.069257 7.525565 2.483456 9.376077 8.903930 28 C 10.310129 10.120153 3.780601 11.668333 11.500416 29 C 9.387509 8.690671 3.763104 10.676173 10.057470 30 C 10.430790 9.924651 4.269821 11.755858 11.302150 31 C 11.778245 11.143853 5.705175 13.088333 12.510936 32 H 2.753043 3.846046 4.310333 3.981411 4.815991 33 H 4.137737 4.473028 3.612475 5.461308 5.725210 34 H 2.924302 4.162976 4.688551 4.204470 5.161135 35 H 4.570985 3.833111 4.107389 5.593206 4.990934 36 H 3.385765 3.000764 5.355824 4.171969 3.851599 37 H 4.564679 4.627191 4.322443 5.532266 5.581770 38 H 3.997827 2.877098 4.909819 5.046626 4.191056 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405920 4.636719 7.082432 4.054164 5.150443 43 H 7.570220 8.315716 2.212043 8.914950 9.572482 44 H 5.562476 4.717727 8.035620 6.057836 5.271265 45 H 9.260539 9.533793 2.740514 10.626428 10.873823 46 H 7.291203 6.553966 2.671806 8.555933 7.924043 47 H 11.250133 11.155546 4.655327 12.615960 12.533514 48 H 9.712333 8.761015 4.630357 10.947206 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881872 0.000000 23 C 4.794170 8.841905 0.000000 24 C 7.834492 2.538386 9.781427 0.000000 25 C 2.090524 7.713340 5.337660 8.010216 0.000000 26 C 8.959494 3.032859 11.088843 1.400356 9.212468 27 C 7.902142 3.763367 9.718285 1.400137 7.715915 28 C 9.988478 4.412961 12.186725 2.421563 10.029680 29 C 9.048555 4.946552 10.948254 2.421653 8.669364 30 C 10.029705 5.208997 12.124603 2.794299 9.784479 31 C 11.260926 6.620429 13.396128 4.229676 10.863978 32 H 4.832246 4.221901 4.843600 5.693701 5.970239 33 H 3.240219 3.838543 6.111541 4.607136 3.883935 34 H 2.645195 4.510077 5.149836 5.945705 4.135850 35 H 6.341671 4.878600 5.739977 4.914662 6.512264 36 H 6.020841 5.792183 4.341077 6.411271 6.495006 37 H 6.910533 4.658437 5.957327 5.393476 7.551778 38 H 3.706808 5.654403 5.090486 5.583105 3.187850 39 H 4.603508 7.258906 3.369686 7.386749 4.193930 40 H 4.714028 8.513577 2.161183 9.971231 6.017732 41 H 5.591651 9.418318 2.143918 9.810264 5.318384 42 H 1.080340 6.927784 4.875625 8.203919 3.149902 43 H 7.620441 1.079855 9.811896 2.943066 8.517488 44 H 3.134653 8.551724 5.900647 8.601809 1.080361 45 H 9.176143 2.746005 11.343088 2.161946 9.653897 46 H 7.212848 4.024197 8.803127 2.146125 6.907899 47 H 10.888756 5.076794 13.182737 3.404427 10.992116 48 H 9.315819 5.884823 11.089144 3.404744 8.698436 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390099 33 H 5.748063 4.815007 6.820934 6.052640 6.952379 34 H 7.011998 6.349731 8.218282 7.659151 8.504222 35 H 6.209177 4.755846 7.159620 5.936224 7.043516 36 H 7.668920 6.417788 8.736825 7.656006 8.732629 37 H 6.493920 5.651923 7.607657 6.898564 7.785610 38 H 6.942355 5.169718 7.782333 6.244732 7.480572 39 H 8.779726 6.966950 9.660045 8.039444 9.332355 40 H 11.148909 10.203325 12.378835 11.530647 12.554981 41 H 11.191974 9.446564 12.120311 10.521571 11.816809 42 H 9.260672 8.437842 10.372083 9.642096 10.546194 43 H 2.930860 4.299474 4.259553 5.300439 5.284322 44 H 9.807616 8.157111 10.517457 8.991289 10.145417 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314924 0.000000 34 H 9.868254 2.595275 1.778606 0.000000 35 H 8.292827 3.058508 4.276896 4.727827 0.000000 36 H 10.020033 2.493838 4.742106 4.532876 1.776047 37 H 9.104525 2.475472 4.896661 4.856703 1.774496 38 H 8.646921 4.034885 2.568283 3.478301 3.477089 39 H 10.482650 4.300048 4.508520 4.619381 3.513603 40 H 13.914137 4.513236 6.141341 4.679416 6.470452 41 H 12.962103 5.791030 6.572841 6.161510 5.545223 42 H 11.825801 4.755024 3.634092 2.541515 6.740127 43 H 6.624515 5.157612 4.669500 5.284444 5.936720 44 H 11.129573 6.907431 4.773924 5.187479 7.119735 45 H 4.583949 6.830184 6.005072 7.066060 6.642525 46 H 4.598456 5.585190 4.269224 5.814578 3.952177 47 H 2.675067 8.948875 7.736470 9.076916 8.160379 48 H 2.675714 8.056728 6.502794 8.162284 6.180771 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976542 4.813242 0.000000 39 H 3.139669 4.681534 2.399552 0.000000 40 H 4.982752 6.188888 6.023450 4.948185 0.000000 41 H 4.513163 6.280408 4.739070 2.495003 4.297511 42 H 6.247177 7.042449 4.523543 5.259601 4.309766 43 H 6.831117 5.625391 6.642806 8.316918 9.352774 44 H 7.182423 8.308151 3.712041 4.569614 6.816122 45 H 7.950375 6.657794 7.495633 9.291912 11.200515 46 H 5.623811 5.094788 4.210694 5.939501 9.435431 47 H 9.705764 8.494676 8.828918 10.721147 13.289274 48 H 7.925051 7.345183 6.299338 8.004450 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047927 0.000000 43 H 10.461523 7.598352 0.000000 44 H 5.549828 4.165655 9.358833 0.000000 45 H 11.635810 9.355269 2.296799 10.330678 0.000000 46 H 8.422878 7.817688 4.765058 7.319314 4.294303 47 H 13.173606 11.225821 4.717127 11.489978 2.455646 48 H 10.456957 10.003092 6.316387 8.897108 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195487032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774157224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3032 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002985 -0.000001960 2 9 0.000000305 -0.000002030 -0.000000381 3 9 -0.000000360 0.000001637 0.000000184 4 8 -0.000000314 0.000001461 0.000000441 5 7 0.000000022 -0.000000658 0.000002885 6 7 -0.000000032 -0.000000368 -0.000001352 7 7 0.000000102 0.000000613 0.000003833 8 7 0.000000006 -0.000000744 0.000004726 9 7 -0.000000394 0.000001656 -0.000000249 10 6 -0.000000044 0.000000164 0.000000170 11 6 0.000000084 -0.000000371 -0.000001519 12 6 0.000000164 -0.000001084 0.000001220 13 6 -0.000000119 0.000000482 0.000000227 14 6 -0.000000219 0.000001039 -0.000002637 15 6 0.000000130 -0.000001011 -0.000001657 16 6 0.000000232 -0.000000476 -0.000000271 17 6 -0.000000309 0.000002087 0.000000429 18 6 0.000000318 -0.000001285 -0.000001413 19 6 -0.000000104 -0.000000236 -0.000000174 20 6 -0.000000341 0.000002460 0.000000419 21 6 0.000000381 -0.000001787 0.000003487 22 6 0.000000378 -0.000002758 -0.000001863 23 6 -0.000000063 0.000001288 0.000000397 24 6 0.000000075 -0.000000669 -0.000001260 25 6 0.000000112 0.000000547 0.000004608 26 6 0.000000117 -0.000001468 -0.000001664 27 6 -0.000000149 0.000000790 -0.000000506 28 6 0.000000111 -0.000000972 -0.000001296 29 6 -0.000000374 0.000001480 -0.000000446 30 6 -0.000000250 0.000000497 -0.000000641 31 6 0.000000234 0.000001429 -0.000000651 32 1 0.000000170 -0.000001229 -0.000001907 33 1 0.000000200 -0.000001275 0.000001392 34 1 0.000000357 -0.000002228 0.000000882 35 1 -0.000000333 0.000001870 -0.000002359 36 1 -0.000000285 0.000001497 -0.000002694 37 1 -0.000000138 0.000000595 -0.000003862 38 1 -0.000000124 0.000001550 0.000001644 39 1 -0.000000443 0.000002944 0.000000627 40 1 0.000000192 -0.000001099 -0.000000275 41 1 -0.000000552 0.000003619 0.000000690 42 1 0.000000367 -0.000002536 0.000003133 43 1 0.000000550 -0.000003768 -0.000001941 44 1 -0.000000147 0.000001426 0.000005632 45 1 0.000000393 -0.000002633 -0.000002150 46 1 -0.000000220 0.000001501 -0.000000324 47 1 0.000000245 -0.000001560 -0.000001692 48 1 -0.000000376 0.000002599 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000126 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= 5.46D-12 DEPred=-2.06D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00261 0.00292 0.00516 0.00690 Eigenvalues --- 0.00887 0.01001 0.01195 0.01492 0.01539 Eigenvalues --- 0.01734 0.01860 0.01979 0.02097 0.02105 Eigenvalues --- 0.02151 0.02167 0.02184 0.02197 0.02207 Eigenvalues --- 0.02211 0.02216 0.02223 0.02251 0.02260 Eigenvalues --- 0.02276 0.02286 0.02303 0.02330 0.02479 Eigenvalues --- 0.02522 0.02747 0.02892 0.03663 0.03904 Eigenvalues --- 0.04940 0.05203 0.05347 0.05543 0.05619 Eigenvalues --- 0.05693 0.05964 0.06513 0.06536 0.06934 Eigenvalues --- 0.07752 0.08271 0.08319 0.09324 0.12432 Eigenvalues --- 0.14346 0.14693 0.15312 0.15902 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16023 0.16081 0.16174 0.16337 0.17035 Eigenvalues --- 0.17514 0.19446 0.20789 0.21944 0.22102 Eigenvalues --- 0.22766 0.22976 0.23264 0.23891 0.24016 Eigenvalues --- 0.24263 0.24728 0.24839 0.24991 0.25194 Eigenvalues --- 0.25541 0.25875 0.26242 0.26724 0.27435 Eigenvalues --- 0.28574 0.29248 0.29731 0.30592 0.31985 Eigenvalues --- 0.32529 0.32888 0.33330 0.34512 0.34550 Eigenvalues --- 0.34600 0.34684 0.34809 0.34898 0.35068 Eigenvalues --- 0.35481 0.35487 0.35509 0.35636 0.35642 Eigenvalues --- 0.35713 0.35722 0.35998 0.36053 0.36244 Eigenvalues --- 0.36370 0.40339 0.41650 0.42115 0.42661 Eigenvalues --- 0.42951 0.43510 0.44349 0.45867 0.46314 Eigenvalues --- 0.46726 0.46892 0.47383 0.47770 0.47841 Eigenvalues --- 0.48126 0.48899 0.49501 0.50014 0.51886 Eigenvalues --- 0.52331 0.53503 0.54947 0.56437 0.61144 Eigenvalues --- 0.63925 0.65440 1.28195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.22879766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38730 0.61270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.998239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707120 2.595525 2 9 0 -3.549904 -0.986222 1.770209 3 9 0 -6.992731 -0.953923 -1.394676 4 8 0 -0.814902 0.232472 -1.269222 5 7 0 -2.113599 2.018088 0.699659 6 7 0 1.554230 -1.055083 0.250584 7 7 0 -1.845300 2.724886 -0.422816 8 7 0 -3.653248 3.571439 0.626050 9 7 0 8.627944 0.999024 -1.668077 10 6 0 -1.513029 -0.224059 -0.137168 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361781 0.816096 1.000581 13 6 0 -2.998513 -0.432734 -0.467575 14 6 0 -0.817891 -2.562561 -0.891183 15 6 0 0.487905 -1.412394 0.896642 16 6 0 -3.943215 -0.798702 0.489570 17 6 0 -3.470734 -0.253401 -1.767726 18 6 0 2.656780 -0.986625 1.076201 19 6 0 -5.286717 -0.979860 0.211893 20 6 0 -4.810251 -0.424964 -2.099531 21 6 0 -3.197494 2.528931 1.301353 22 6 0 2.414571 -1.304193 2.384058 23 6 0 -5.696305 -0.785244 -1.097852 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795522 3.643935 -0.420703 26 6 0 5.149802 -0.724892 1.208824 27 6 0 3.986521 -0.017576 -0.783983 28 6 0 6.354435 -0.319900 0.656958 29 6 0 5.185947 0.388901 -1.347060 30 6 0 6.375607 0.240350 -0.625627 31 6 0 7.621251 0.659714 -1.202528 32 1 0 -1.532491 -2.000840 1.057471 33 1 0 -0.306853 1.078887 1.099827 34 1 0 -1.726887 0.428202 1.950445 35 1 0 -0.157119 -2.177669 -1.668617 36 1 0 -1.813188 -2.713656 -1.315780 37 1 0 -0.436480 -3.528710 -0.552605 38 1 0 -1.008384 1.180240 -1.368706 39 1 0 -2.756864 0.021725 -2.534264 40 1 0 -5.984099 -1.260570 0.990676 41 1 0 -5.164516 -0.283343 -3.113214 42 1 0 -3.605916 2.119133 2.213708 43 1 0 3.099179 -1.311046 3.219135 44 1 0 -2.864395 4.390460 -1.198608 45 1 0 5.151012 -1.173019 2.196237 46 1 0 3.059608 0.094060 -1.333860 47 1 0 7.278057 -0.441078 1.211277 48 1 0 5.205140 0.821799 -2.340766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072406 3.497846 6.084818 2.958298 0.000000 6 N 2.560201 5.325992 8.704462 3.095221 4.806143 7 N 5.961617 4.635446 6.401109 2.826703 1.353328 8 N 7.156757 4.700219 5.976151 4.774617 2.188342 9 N 9.349084 12.808708 15.744658 9.482301 11.046511 10 C 3.851486 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113085 6.371216 2.391856 3.829769 12 C 3.662323 2.937441 6.370072 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126954 6.400771 2.820485 5.019161 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232677 1.352736 3.588039 3.734034 3.365403 17 C 6.249059 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363460 5.650363 19 C 6.540178 2.333433 2.343548 4.864214 4.392526 20 C 7.397004 4.108330 2.353686 4.133334 4.590850 21 C 5.939791 3.563751 5.814007 4.190265 1.340830 22 C 1.715963 6.004405 10.143907 5.112464 5.863367 23 C 7.495021 3.587925 1.340626 4.989309 4.891369 24 C 3.982236 7.619191 11.113433 5.147763 6.598875 25 C 7.097427 5.177600 6.301229 4.034962 2.088925 26 C 4.707195 8.721716 12.420619 6.529544 7.780757 27 C 4.968479 8.016226 11.036017 4.832354 6.599741 28 C 6.081088 9.988957 13.518803 7.444104 8.784965 29 C 6.286962 9.376749 12.252577 6.003392 7.754139 30 C 6.760400 10.283982 13.443593 7.219259 8.774016 31 C 8.191658 11.676514 14.704055 8.447228 10.011533 32 H 2.776256 2.367995 6.076453 3.303955 4.076456 33 H 3.337247 3.902751 7.419961 2.566500 2.075226 34 H 3.340742 2.314405 6.389775 3.352057 2.059551 35 H 4.386970 4.975547 6.949690 2.530015 5.200088 36 H 4.788836 3.939993 5.470882 3.111016 5.151858 37 H 3.828914 4.642534 7.093873 3.847498 5.928563 38 H 5.213378 4.583194 6.353561 0.972417 2.490306 39 H 6.455407 4.491476 4.493675 2.327223 3.854544 40 H 6.946828 2.570651 2.607925 5.835831 5.080853 41 H 8.349686 5.191226 2.597195 4.752422 5.398396 42 H 5.817869 3.137364 5.825343 4.845622 2.128278 43 H 2.453022 6.812870 11.102316 6.152058 6.678618 44 H 8.044408 6.180009 6.756036 4.636192 3.129739 45 H 4.441316 8.713342 12.665431 7.041089 8.074495 46 H 4.896152 7.381592 10.107002 3.877520 5.882104 47 H 6.782588 10.856073 14.515832 8.491321 9.721751 48 H 7.107832 9.839708 12.362699 6.142997 8.014938 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687288 12.755706 0.000000 10 C 3.201411 2.981321 4.423669 10.328551 0.000000 11 C 2.490732 4.472019 5.863864 10.043901 1.558509 12 C 3.544986 2.429677 3.603195 10.341654 1.548958 13 C 4.650864 3.361914 4.202154 11.775638 1.536026 14 C 3.033658 5.406666 6.925837 10.124834 2.553498 15 C 1.296962 4.929696 6.485443 8.868650 2.546496 16 C 5.508606 4.201115 4.381877 12.881044 2.574649 17 C 5.474169 3.649796 4.515848 12.163738 2.547977 18 C 1.379111 6.024209 7.797118 6.865032 4.409204 19 C 6.841470 5.096209 4.853254 14.179847 3.864427 20 C 6.813715 4.639382 4.973800 13.520318 3.842252 21 C 6.043852 2.199906 1.323092 12.288170 3.533514 22 C 2.313861 6.500656 7.980026 7.767278 4.790545 23 C 7.379793 5.254229 5.111419 14.446206 4.328699 24 C 2.457585 6.733434 8.662261 5.389544 5.512615 25 C 6.438302 1.321959 1.355228 11.791822 4.084918 26 C 3.735691 7.968354 9.812838 4.831761 6.815853 27 C 2.839505 6.454586 8.557763 4.833002 5.541305 28 C 4.873151 8.813189 10.737654 3.509158 7.908023 29 C 4.222194 7.466558 9.599640 3.510363 6.834898 30 C 5.068685 8.590540 10.641466 2.595248 7.917377 31 C 6.469993 9.720518 11.787119 1.159870 9.238567 32 H 3.327667 4.962014 5.977795 10.939024 2.141143 33 H 2.956124 2.719297 4.199481 9.354052 2.163951 34 H 3.981883 3.304716 3.917248 10.983719 2.197569 35 H 2.805753 5.332637 7.109196 9.341773 2.828501 36 H 4.067416 5.511457 6.830736 11.087171 2.770797 37 H 3.275190 6.411637 7.883461 10.193549 3.500324 38 H 3.766398 1.995262 4.085608 9.642681 1.934788 39 H 5.244085 3.549119 4.836482 11.459462 2.711753 40 H 7.577359 5.917050 5.377187 15.022868 4.726189 41 H 7.553295 5.225407 5.579012 13.927126 4.711021 42 H 6.368407 3.227687 2.152230 12.883720 3.923945 43 H 3.356289 7.348498 8.726857 7.732303 5.806787 44 H 7.160890 2.101082 2.149991 11.991502 4.924087 45 H 4.091004 8.426237 10.123752 5.633805 7.124236 46 H 2.469241 5.639980 7.809985 5.651286 4.737328 47 H 5.836277 9.794347 11.659169 3.490955 8.896550 48 H 4.854577 7.550429 9.738252 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532122 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169235 3.087475 1.393743 3.845169 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405038 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867456 5.831143 20 C 4.741685 4.800299 2.438388 4.687043 6.166241 21 C 4.828879 2.528658 3.455454 6.032663 5.411100 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196200 6.528076 24 C 4.939853 5.514875 7.018395 5.351133 3.585405 25 C 5.612360 3.474526 4.081989 6.530924 6.171122 26 C 6.159703 6.694679 8.324104 6.587899 4.722647 27 C 5.222599 5.699475 7.004511 5.437906 4.124358 28 C 7.352876 7.806956 9.420985 7.672583 5.972199 29 C 6.583868 6.968978 8.272482 6.705596 5.509124 30 C 7.536221 7.927371 9.399583 7.724846 6.301896 31 C 8.916899 9.250568 10.701074 9.038756 7.719117 32 H 1.093512 2.822677 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864449 4.224428 3.066529 35 H 2.166711 4.187894 3.544125 1.090489 2.753589 36 H 2.171135 4.245992 2.706853 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423017 2.715573 3.777946 3.753989 39 H 3.749003 3.882320 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650335 6.474468 41 H 5.621923 5.709016 3.422469 5.387523 7.021650 42 H 4.986071 2.864564 3.751032 6.271498 5.564685 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021475 45 H 6.339187 6.913945 8.605735 6.862273 4.846732 46 H 4.577664 5.051696 6.142377 4.721080 3.722659 47 H 8.289016 8.733366 10.412805 8.629334 6.866484 48 H 7.050428 7.368112 8.507798 7.059185 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794996 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133714 2.424378 0.000000 21 C 3.505458 4.151540 6.832449 4.226511 4.784611 22 C 6.653273 7.278619 1.367481 8.008329 8.548314 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897803 7.767526 1.475717 9.251498 9.140420 25 C 4.677908 4.178470 7.308242 5.290152 4.840820 26 C 9.121717 9.132130 2.510229 10.487126 10.499420 27 C 8.069251 7.525558 2.483456 9.376071 8.903923 28 C 10.310134 10.120151 3.780601 11.668336 11.500413 29 C 9.387502 8.690663 3.763104 10.676166 10.057463 30 C 10.430790 9.924646 4.269820 11.755856 11.302144 31 C 11.778244 11.143848 5.705174 13.088332 12.510931 32 H 2.753041 3.846046 4.310334 3.981409 4.815990 33 H 4.137738 4.473029 3.612481 5.461310 5.725212 34 H 2.924305 4.162978 4.688558 4.204473 5.161137 35 H 4.570978 3.833102 4.107389 5.593196 4.990922 36 H 3.385757 3.000761 5.355822 4.171958 3.851592 37 H 4.564675 4.627188 4.322437 5.532259 5.581765 38 H 3.997828 2.877101 4.909817 5.046628 4.191059 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405904 4.636703 7.082444 4.054148 5.150426 43 H 7.570226 8.315717 2.212042 8.914956 9.572483 44 H 5.562481 4.717731 8.035620 6.057846 5.271274 45 H 9.260549 9.533792 2.740513 10.626435 10.873820 46 H 7.291189 6.553955 2.671806 8.555922 7.924034 47 H 11.250142 11.155545 4.655327 12.615966 12.533511 48 H 9.712323 8.761005 4.630356 10.947196 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794163 8.841907 0.000000 24 C 7.834502 2.538385 9.781425 0.000000 25 C 2.090525 7.713347 5.337668 8.010217 0.000000 26 C 8.959535 3.032862 11.088843 1.400356 9.212501 27 C 7.902113 3.763362 9.718279 1.400137 7.715876 28 C 9.988515 4.412963 12.186724 2.421563 10.029709 29 C 9.048530 4.946547 10.948247 2.421653 8.669327 30 C 10.029712 5.208995 12.124599 2.794298 9.784477 31 C 11.260934 6.620426 13.396125 4.229675 10.863976 32 H 4.832240 4.221901 4.843598 5.693701 5.970237 33 H 3.240223 3.838551 6.111543 4.607142 3.883935 34 H 2.645197 4.510088 5.149839 5.945711 4.135851 35 H 6.341663 4.878599 5.739965 4.914663 6.512260 36 H 6.020832 5.792180 4.341067 6.411271 6.495007 37 H 6.910526 4.658429 5.957320 5.393472 7.551775 38 H 3.706803 5.654403 5.090490 5.583102 3.187847 39 H 4.603499 7.258905 3.369686 7.386744 4.193929 40 H 4.714023 8.513582 2.161183 9.971232 6.017740 41 H 5.591643 9.418317 2.143918 9.810258 5.318389 42 H 1.080340 6.927802 4.875609 8.203931 3.149902 43 H 7.620459 1.079855 9.811900 2.943063 8.517496 44 H 3.134654 8.551729 5.900659 8.601807 1.080361 45 H 9.176208 2.746013 11.343089 2.161945 9.653953 46 H 7.212785 4.024189 8.803118 2.146125 6.907823 47 H 10.888812 5.076798 13.182738 3.404427 10.992164 48 H 9.315771 5.884817 11.089135 3.404744 8.698372 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804704 6.146852 8.074006 7.525293 8.390099 33 H 5.748094 4.814980 6.820961 6.052618 6.952382 34 H 7.012024 6.349713 8.218305 7.659136 8.504226 35 H 6.209158 4.755874 7.159605 5.936247 7.043519 36 H 7.668901 6.417811 8.736810 7.656026 8.732631 37 H 6.493888 5.651950 7.607630 6.898588 7.785607 38 H 6.942366 5.169695 7.782342 6.244712 7.480567 39 H 8.779722 6.966942 9.660041 8.039436 9.332349 40 H 11.148915 10.203319 12.378840 11.530642 12.554981 41 H 11.191967 9.446557 12.120304 10.521563 11.816801 42 H 9.260716 8.437818 10.372124 9.642076 10.546206 43 H 2.930867 4.299464 4.259556 5.300429 5.284317 44 H 9.807646 8.157068 10.517484 8.991247 10.145411 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266280 3.314921 0.000000 34 H 9.868259 2.595273 1.778606 0.000000 35 H 8.292830 3.058508 4.276898 4.727827 0.000000 36 H 10.020035 2.493837 4.742108 4.532875 1.776047 37 H 9.104522 2.475474 4.896660 4.856703 1.774496 38 H 8.646917 4.034885 2.568282 3.478301 3.477089 39 H 10.482645 4.300049 4.508521 4.619383 3.513596 40 H 13.914137 4.513234 6.141343 4.679419 6.470441 41 H 12.962096 5.791029 6.572843 6.161512 5.545210 42 H 11.825813 4.755013 3.634096 2.541516 6.740115 43 H 6.624510 5.157613 4.669507 5.284455 5.936719 44 H 11.129567 6.907430 4.773923 5.187480 7.119731 45 H 4.583950 6.830174 6.005121 7.066103 6.642490 46 H 4.598457 5.585198 4.269166 5.814538 3.952233 47 H 2.675066 8.948870 7.736509 9.076951 8.160354 48 H 2.675715 8.056735 6.502756 8.162255 6.180810 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813242 0.000000 39 H 3.139671 4.681532 2.399555 0.000000 40 H 4.982740 6.188882 6.023453 4.948185 0.000000 41 H 4.513157 6.280402 4.739073 2.495002 4.297511 42 H 6.247160 7.042438 4.523537 5.259587 4.309751 43 H 6.831114 5.625383 6.642805 8.316918 9.352781 44 H 7.182426 8.308150 3.712038 4.569616 6.816133 45 H 7.950340 6.657738 7.495652 9.291908 11.200524 46 H 5.623855 5.094845 4.210648 5.939491 9.435419 47 H 9.705739 8.494635 8.828935 10.721143 13.289282 48 H 7.925085 7.345225 6.299306 8.004441 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047911 0.000000 43 H 10.461523 7.598375 0.000000 44 H 5.549839 4.165656 9.358838 0.000000 45 H 11.635802 9.355338 2.296822 10.330732 0.000000 46 H 8.422871 7.817632 4.765044 7.319233 4.294303 47 H 13.173599 11.225881 4.717135 11.490024 2.455648 48 H 10.456949 10.003050 6.316375 8.897037 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195581702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774251654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 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 0.000000271 -0.000002968 -0.000002138 2 9 0.000000264 -0.000001997 -0.000000413 3 9 -0.000000433 0.000001669 0.000000190 4 8 -0.000000302 0.000001462 0.000000354 5 7 -0.000000220 -0.000000654 0.000002867 6 7 -0.000000068 -0.000000402 -0.000001122 7 7 0.000000178 0.000000469 0.000003137 8 7 0.000000299 -0.000000929 0.000004773 9 7 -0.000000445 0.000001718 -0.000000226 10 6 0.000000059 0.000000030 0.000000293 11 6 0.000000095 -0.000000232 -0.000001472 12 6 0.000000289 -0.000001222 0.000001052 13 6 -0.000000157 0.000000591 -0.000000043 14 6 -0.000000206 0.000000919 -0.000002783 15 6 0.000000275 -0.000001048 -0.000001593 16 6 0.000000284 -0.000000533 0.000000132 17 6 -0.000000362 0.000002131 0.000000375 18 6 0.000000111 -0.000001138 -0.000001527 19 6 -0.000000266 -0.000000168 -0.000000291 20 6 -0.000000419 0.000002393 0.000000482 21 6 0.000000289 -0.000001425 0.000003615 22 6 0.000000556 -0.000002899 -0.000001758 23 6 0.000000142 0.000001332 0.000000307 24 6 0.000000155 -0.000000753 -0.000001244 25 6 -0.000000023 0.000000464 0.000005124 26 6 0.000000270 -0.000001384 -0.000001718 27 6 -0.000000179 0.000000846 -0.000000722 28 6 -0.000000101 -0.000000917 -0.000001349 29 6 -0.000000112 0.000001346 -0.000000193 30 6 -0.000000091 0.000000651 -0.000000858 31 6 0.000000012 0.000001278 -0.000000522 32 1 0.000000218 -0.000001286 -0.000001866 33 1 0.000000238 -0.000001239 0.000001423 34 1 0.000000268 -0.000002245 0.000000897 35 1 -0.000000341 0.000001874 -0.000002296 36 1 -0.000000301 0.000001502 -0.000002688 37 1 -0.000000154 0.000000602 -0.000003871 38 1 -0.000000134 0.000001666 0.000001652 39 1 -0.000000381 0.000002901 0.000000659 40 1 0.000000222 -0.000001084 -0.000000243 41 1 -0.000000559 0.000003612 0.000000720 42 1 0.000000323 -0.000002412 0.000003171 43 1 0.000000596 -0.000003762 -0.000001944 44 1 -0.000000139 0.000001358 0.000005622 45 1 0.000000360 -0.000002612 -0.000002073 46 1 -0.000000217 0.000001427 -0.000000328 47 1 0.000000236 -0.000001503 -0.000001654 48 1 -0.000000401 0.000002574 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001549 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 0.000000065 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= -1.73D-11 DEPred=-4.00D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00291 0.00358 0.00469 0.00606 Eigenvalues --- 0.00856 0.01011 0.01180 0.01498 0.01550 Eigenvalues --- 0.01734 0.01867 0.01970 0.02091 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02199 0.02208 Eigenvalues --- 0.02211 0.02215 0.02224 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02303 0.02326 0.02469 Eigenvalues --- 0.02517 0.02734 0.02858 0.03628 0.03920 Eigenvalues --- 0.04946 0.05202 0.05311 0.05529 0.05618 Eigenvalues --- 0.05690 0.05927 0.06496 0.06522 0.06768 Eigenvalues --- 0.07806 0.08267 0.08433 0.09325 0.12374 Eigenvalues --- 0.14498 0.15131 0.15352 0.15928 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16028 0.16078 0.16168 0.16345 0.17053 Eigenvalues --- 0.17613 0.19538 0.20321 0.21994 0.22072 Eigenvalues --- 0.22765 0.23077 0.23308 0.23969 0.24044 Eigenvalues --- 0.24285 0.24763 0.24832 0.24991 0.25152 Eigenvalues --- 0.25514 0.25874 0.26214 0.26707 0.27351 Eigenvalues --- 0.28734 0.29155 0.29772 0.30704 0.32028 Eigenvalues --- 0.32608 0.32665 0.33102 0.34512 0.34551 Eigenvalues --- 0.34621 0.34700 0.34866 0.34908 0.35096 Eigenvalues --- 0.35481 0.35488 0.35521 0.35640 0.35656 Eigenvalues --- 0.35713 0.35728 0.36004 0.36062 0.36223 Eigenvalues --- 0.36330 0.40147 0.41686 0.42055 0.42679 Eigenvalues --- 0.43106 0.43494 0.44667 0.45968 0.46450 Eigenvalues --- 0.46739 0.46976 0.47414 0.47772 0.47830 Eigenvalues --- 0.48122 0.48971 0.49542 0.50072 0.51939 Eigenvalues --- 0.52328 0.53527 0.54898 0.56527 0.61079 Eigenvalues --- 0.64158 0.65170 1.28214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.61900523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62692 0.37308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 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-0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.442931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707099 2.595531 2 9 0 -3.549911 -0.986267 1.770196 3 9 0 -6.992722 -0.953925 -1.394706 4 8 0 -0.814899 0.232495 -1.269201 5 7 0 -2.113620 2.018086 0.699682 6 7 0 1.554235 -1.055076 0.250586 7 7 0 -1.845297 2.724902 -0.422776 8 7 0 -3.653280 3.571425 0.626053 9 7 0 8.627954 0.998978 -1.668111 10 6 0 -1.513031 -0.224051 -0.137156 11 6 0 -0.879499 -1.583697 0.285872 12 6 0 -1.361801 0.816095 1.000604 13 6 0 -2.998512 -0.432732 -0.467575 14 6 0 -0.817885 -2.562547 -0.891181 15 6 0 0.487910 -1.412382 0.896646 16 6 0 -3.943216 -0.798725 0.489558 17 6 0 -3.470727 -0.253374 -1.767724 18 6 0 2.656786 -0.986614 1.076202 19 6 0 -5.286716 -0.979885 0.211871 20 6 0 -4.810242 -0.424938 -2.099539 21 6 0 -3.197535 2.528911 1.301355 22 6 0 2.414577 -1.304175 2.384061 23 6 0 -5.696298 -0.785244 -1.097872 24 6 0 3.951403 -0.574435 0.500169 25 6 0 -2.795526 3.643943 -0.420675 26 6 0 5.149804 -0.724844 1.208837 27 6 0 3.986534 -0.017632 -0.784012 28 6 0 6.354438 -0.319865 0.656965 29 6 0 5.185961 0.388831 -1.347096 30 6 0 6.375616 0.240327 -0.625646 31 6 0 7.621261 0.659678 -1.202554 32 1 0 -1.532483 -2.000839 1.057477 33 1 0 -0.306876 1.078890 1.099867 34 1 0 -1.726919 0.428191 1.950460 35 1 0 -0.157117 -2.177649 -1.668615 36 1 0 -1.813183 -2.713644 -1.315777 37 1 0 -0.436470 -3.528696 -0.552609 38 1 0 -1.008372 1.180265 -1.368670 39 1 0 -2.756856 0.021773 -2.534252 40 1 0 -5.984100 -1.260616 0.990646 41 1 0 -5.164504 -0.283298 -3.113220 42 1 0 -3.605979 2.119098 2.213693 43 1 0 3.099185 -1.311028 3.219137 44 1 0 -2.864385 4.390479 -1.198572 45 1 0 5.151009 -1.172923 2.196272 46 1 0 3.059626 0.093968 -1.333904 47 1 0 7.278055 -0.441006 1.211299 48 1 0 5.205159 0.821685 -2.340821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447082 0.000000 3 F 8.751842 4.676601 0.000000 4 O 4.602025 4.266568 6.291966 0.000000 5 N 5.072398 3.497867 6.084813 2.958295 0.000000 6 N 2.560201 5.325998 8.704464 3.095220 4.806159 7 N 5.961597 4.635474 6.401126 2.826703 1.353329 8 N 7.156755 4.700246 5.976130 4.774605 2.188342 9 N 9.349086 12.808730 15.744654 9.482305 11.046558 10 C 3.851480 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113076 6.371220 2.391856 3.829769 12 C 3.662315 2.937449 6.370067 2.406596 1.449333 13 C 5.013323 2.370245 4.133392 2.419358 2.855176 14 C 3.921586 4.126931 6.400767 2.820491 5.019161 15 C 1.745602 4.153151 7.837113 3.015597 4.309856 16 C 5.232683 1.352736 3.588040 3.734034 3.365412 17 C 6.249063 3.613902 3.610313 2.745545 3.617923 18 C 2.534771 6.245376 9.960897 4.363455 5.650377 19 C 6.540187 2.333433 2.343548 4.864215 4.392531 20 C 7.397011 4.108330 2.353686 4.133333 4.590836 21 C 5.939794 3.563771 5.813977 4.190255 1.340830 22 C 1.715963 6.004417 10.143916 5.112455 5.863371 23 C 7.495029 3.587924 1.340626 4.989309 4.891364 24 C 3.982236 7.619206 11.113436 5.147761 6.598900 25 C 7.097412 5.177631 6.301237 4.034955 2.088925 26 C 4.707195 8.721726 12.420622 6.529537 7.780760 27 C 4.968482 8.016249 11.036017 4.832364 6.599801 28 C 6.081089 9.988969 13.518804 7.444099 8.784978 29 C 6.286964 9.376773 12.252575 6.003402 7.754202 30 C 6.760402 10.284002 13.443592 7.219262 8.774056 31 C 8.191661 11.676535 14.704052 8.447232 10.011577 32 H 2.776256 2.367983 6.076466 3.303957 4.076456 33 H 3.337225 3.902754 7.419957 2.566506 2.075225 34 H 3.340747 2.314409 6.389762 3.352058 2.059551 35 H 4.386976 4.975527 6.949678 2.530020 5.200089 36 H 4.788840 3.939961 5.470875 3.111025 5.151855 37 H 3.828924 4.642509 7.093872 3.847502 5.928563 38 H 5.213355 4.583205 6.353574 0.972417 2.490300 39 H 6.455408 4.491476 4.493675 2.327220 3.854523 40 H 6.946838 2.570650 2.607927 5.835831 5.080863 41 H 8.349693 5.191226 2.597194 4.752421 5.398378 42 H 5.817885 3.137375 5.825293 4.845611 2.128279 43 H 2.453021 6.812884 11.102327 6.152048 6.678622 44 H 8.044389 6.180043 6.756056 4.636186 3.129739 45 H 4.441315 8.713346 12.665437 7.041077 8.074476 46 H 4.896156 7.381621 10.107001 3.877540 5.882191 47 H 6.782587 10.856083 14.515834 8.491313 9.721751 48 H 7.107835 9.839736 12.362695 6.143014 8.015021 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611704 10.687313 12.755759 0.000000 10 C 3.201417 2.981326 4.423663 10.328563 0.000000 11 C 2.490732 4.472021 5.863861 10.043900 1.558510 12 C 3.545007 2.429676 3.603194 10.341697 1.548958 13 C 4.650868 3.361929 4.202144 11.775644 1.536026 14 C 3.033654 5.406672 6.925827 10.124819 2.553497 15 C 1.296961 4.929690 6.485446 8.868650 2.546496 16 C 5.508610 4.201139 4.381884 12.881055 2.574649 17 C 5.474171 3.649800 4.515815 12.163733 2.547977 18 C 1.379111 6.024204 7.797134 6.865033 4.409208 19 C 6.841474 5.096234 4.853255 14.179855 3.864428 20 C 6.813716 4.639389 4.973764 13.520310 3.842252 21 C 6.043873 2.199907 1.323091 12.288231 3.533506 22 C 2.313861 6.500640 7.980035 7.767282 4.790544 23 C 7.379795 5.254246 5.111400 14.446205 4.328699 24 C 2.457585 6.733438 8.662287 5.389545 5.512622 25 C 6.438306 1.321959 1.355227 11.791854 4.084918 26 C 3.735695 7.968333 9.812841 4.831762 6.815854 27 C 2.839501 6.454629 8.557826 4.833002 5.541323 28 C 4.873154 8.813177 10.737668 3.509159 7.908026 29 C 4.222191 7.466604 9.599709 3.510362 6.834917 30 C 5.068685 8.590558 10.641510 2.595248 7.917388 31 C 6.469993 9.720541 11.787169 1.159870 9.238580 32 H 3.327667 4.962019 5.977795 10.939022 2.141144 33 H 2.956150 2.719289 4.199482 9.354105 2.163952 34 H 3.981911 3.304716 3.917250 10.983772 2.197568 35 H 2.805750 5.332642 7.109185 9.341758 2.828501 36 H 4.067413 5.511467 6.830722 11.087157 2.770797 37 H 3.275183 6.411641 7.883454 10.193525 3.500324 38 H 3.766390 1.995260 4.085597 9.642682 1.934790 39 H 5.244086 3.549110 4.836439 11.459452 2.711753 40 H 7.577363 5.917078 5.377199 15.022878 4.726188 41 H 7.553296 5.225408 5.578965 13.927112 4.711021 42 H 6.368436 3.227688 2.152230 12.883796 3.923935 43 H 3.356289 7.348480 8.726868 7.732310 5.806786 44 H 7.160889 2.101082 2.149991 11.991522 4.924089 45 H 4.091011 8.426194 10.123732 5.633805 7.124232 46 H 2.469233 5.640056 7.810073 5.651285 4.737355 47 H 5.836280 9.794321 11.659169 3.490958 8.896550 48 H 4.854572 7.550500 9.738345 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897990 3.869878 2.494857 0.000000 16 C 3.169231 3.087476 1.393743 3.845153 4.491901 17 C 3.563914 3.640738 1.394828 3.624663 4.910497 18 C 3.672389 4.405056 5.888330 4.292727 2.217553 19 C 4.449003 4.387779 2.448857 4.867442 5.831147 20 C 4.741692 4.800291 2.438388 4.687048 6.166246 21 C 4.828876 2.528658 3.455438 6.032653 5.411108 22 C 3.915542 4.546486 6.180030 4.770695 2.436423 23 C 5.074823 5.075012 2.792774 5.196195 6.528081 24 C 4.939854 5.514903 7.018399 5.351127 3.585406 25 C 5.612360 3.474525 4.081995 6.530924 6.171119 26 C 6.159707 6.694688 8.324106 6.587909 4.722650 27 C 5.222595 5.699531 7.004521 5.437879 4.124356 28 C 7.352879 7.806974 9.420987 7.672588 5.972201 29 C 6.583864 6.969035 8.272492 6.705570 5.509123 30 C 7.536221 7.927410 9.399589 7.724835 6.301897 31 C 8.916898 9.250610 10.701081 9.038744 7.719117 32 H 1.093512 2.822673 2.633245 2.150217 2.110482 33 H 2.842508 1.091687 3.462192 4.181563 2.622865 34 H 2.745299 1.089040 2.864442 4.224427 3.066545 35 H 2.166711 4.187899 3.544116 1.090488 2.753590 36 H 2.171135 4.245989 2.706846 1.092579 3.447192 37 H 2.163874 4.705945 4.019489 1.092498 2.726464 38 H 3.223911 2.423012 2.715583 3.777953 3.753976 39 H 3.749013 3.882310 2.129819 3.624638 4.935217 40 H 5.163142 5.067393 3.424257 5.650316 6.474472 41 H 5.621933 5.709006 3.422469 5.387534 7.021655 42 H 4.986068 2.864566 3.751006 6.271484 5.564700 43 H 4.950588 5.417282 7.179496 5.814161 3.496140 44 H 6.467930 4.457617 4.880135 7.254463 7.021468 45 H 6.339196 6.913937 8.605734 6.862298 4.846737 46 H 4.577656 5.051773 6.142391 4.721035 3.722655 47 H 8.289020 8.733374 10.412805 8.629346 6.866487 48 H 7.050422 7.368183 8.507810 7.059146 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628686 6.794997 0.000000 19 C 1.383807 2.782882 7.990391 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151504 6.832473 4.226500 4.784572 22 C 6.653281 7.278620 1.367481 8.008339 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897812 7.767525 1.475717 9.251506 9.140419 25 C 4.677929 4.178459 7.308242 5.290174 4.840812 26 C 9.121723 9.132128 2.510230 10.487132 10.499420 27 C 8.069264 7.525558 2.483456 9.376081 8.903920 28 C 10.310141 10.120149 3.780601 11.668342 11.500410 29 C 9.387516 8.690663 3.763104 10.676176 10.057459 30 C 10.430801 9.924645 4.269821 11.755865 11.302140 31 C 11.778256 11.143845 5.705175 13.088340 12.510925 32 H 2.753042 3.846061 4.310333 3.981415 4.816006 33 H 4.137738 4.473026 3.612501 5.461309 5.725207 34 H 2.924299 4.162967 4.688589 4.204465 5.161124 35 H 4.570961 3.833102 4.107388 5.593179 4.990918 36 H 3.385734 3.000773 5.355821 4.171937 3.851600 37 H 4.564661 4.627198 4.322434 5.532247 5.581774 38 H 3.997840 2.877110 4.909801 5.046641 4.191070 39 H 3.350238 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645652 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405886 4.636658 7.082483 4.054117 5.150373 43 H 7.570236 8.315718 2.212042 8.914968 9.572487 44 H 5.562508 4.717728 8.035612 6.057875 5.271275 45 H 9.260552 9.533792 2.740514 10.626440 10.873822 46 H 7.291207 6.553957 2.671806 8.555934 7.924032 47 H 11.250146 11.155542 4.655327 12.615971 12.533508 48 H 9.712339 8.761004 4.630357 10.947207 10.095570 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794135 8.841914 0.000000 24 C 7.834538 2.538386 9.781427 0.000000 25 C 2.090525 7.713338 5.337676 8.010226 0.000000 26 C 8.959551 3.032860 11.088845 1.400356 9.212484 27 C 7.902183 3.763367 9.718281 1.400137 7.715924 28 C 9.988541 4.412962 12.186725 2.421563 10.029702 29 C 9.048605 4.946551 10.948248 2.421653 8.669380 30 C 10.029765 5.208997 12.124600 2.794299 9.784501 31 C 11.260992 6.620429 13.396124 4.229676 10.864006 32 H 4.832237 4.221901 4.843610 5.693701 5.970241 33 H 3.240227 3.838549 6.111540 4.607176 3.883931 34 H 2.645199 4.510110 5.149827 5.945750 4.135851 35 H 6.341654 4.878602 5.739954 4.914658 6.512257 36 H 6.020814 5.792181 4.341059 6.411266 6.495008 37 H 6.910519 4.658432 5.957318 5.393461 7.551775 38 H 3.706793 5.654380 5.090502 5.583091 3.187840 39 H 4.603458 7.258902 3.369686 7.386739 4.193903 40 H 4.714022 8.513594 2.161184 9.971240 6.017769 41 H 5.591597 9.418320 2.143918 9.810255 5.318372 42 H 1.080340 6.927837 4.875561 8.203982 3.149902 43 H 7.620480 1.079855 9.811908 2.943066 8.517487 44 H 3.134654 8.551712 5.900677 8.601806 1.080361 45 H 9.176200 2.746007 11.343093 2.161946 9.653913 46 H 7.212877 4.024196 8.803120 2.146125 6.907902 47 H 10.888825 5.076795 13.182739 3.404427 10.992142 48 H 9.315865 5.884823 11.089135 3.404744 8.698451 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525290 8.390099 33 H 5.748103 4.815053 6.820981 6.052691 6.952431 34 H 7.012047 6.349775 8.218336 7.659199 8.504275 35 H 6.209170 4.755843 7.159611 5.936218 7.043507 36 H 7.668911 6.417786 8.736815 7.656002 8.732621 37 H 6.493900 5.651910 7.607634 6.898548 7.785588 38 H 6.942342 5.169707 7.782323 6.244725 7.480565 39 H 8.779717 6.966937 9.660034 8.039429 9.332341 40 H 11.148922 10.203331 12.378848 11.530654 12.554992 41 H 11.191965 9.446549 12.120299 10.521553 11.816792 42 H 9.260749 8.437898 10.372167 9.642160 10.546273 43 H 2.930863 4.299473 4.259555 5.300438 5.284322 44 H 9.807618 8.157108 10.517464 8.991291 10.145424 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266332 3.314911 0.000000 34 H 9.868311 2.595267 1.778606 0.000000 35 H 8.292817 3.058508 4.276911 4.727831 0.000000 36 H 10.020023 2.493836 4.742111 4.532866 1.776047 37 H 9.104501 2.475474 4.896664 4.856704 1.774496 38 H 8.646917 4.034885 2.568277 3.478296 3.477095 39 H 10.482636 4.300066 4.508516 4.619371 3.513606 40 H 13.914148 4.513235 6.141342 4.679413 6.470421 41 H 12.962084 5.791048 6.572838 6.161498 5.545211 42 H 11.825886 4.755008 3.634105 2.541520 6.740104 43 H 6.624516 5.157612 4.669504 5.284478 5.936722 44 H 11.129585 6.907435 4.773918 5.187481 7.119730 45 H 4.583950 6.830181 6.005105 7.066108 6.642517 46 H 4.598456 5.585192 4.269268 5.814616 3.952178 47 H 2.675067 8.948872 7.736516 9.076972 8.160369 48 H 2.675715 8.056729 6.502847 8.162330 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976563 4.813247 0.000000 39 H 3.139699 4.681553 2.399559 0.000000 40 H 4.982712 6.188863 6.023466 4.948185 0.000000 41 H 4.513174 6.280418 4.739083 2.495003 4.297512 42 H 6.247133 7.042428 4.523527 5.259541 4.309730 43 H 6.831116 5.625387 6.642781 8.316915 9.352795 44 H 7.182432 8.308152 3.712033 4.569595 6.816170 45 H 7.950364 6.657773 7.495617 9.291905 11.200530 46 H 5.623814 5.094782 4.210683 5.939487 9.435433 47 H 9.705752 8.494651 8.828909 10.721136 13.289289 48 H 7.925049 7.345168 6.299335 8.004433 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047851 0.000000 43 H 10.461526 7.598415 0.000000 44 H 5.549830 4.165655 9.358820 0.000000 45 H 11.635805 9.355349 2.296804 10.330680 0.000000 46 H 8.422862 7.817728 4.765056 7.319305 4.294303 47 H 13.173595 11.225913 4.717129 11.489988 2.455646 48 H 10.456935 10.003151 6.316386 8.897110 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188022981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766692975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000411 -0.000002997 -0.000002023 2 9 0.000000272 -0.000001995 -0.000000416 3 9 -0.000000182 0.000001672 0.000000277 4 8 -0.000000059 0.000001383 0.000000634 5 7 0.000000276 -0.000000895 0.000002615 6 7 0.000000182 -0.000000281 -0.000001371 7 7 -0.000000054 0.000000375 0.000003509 8 7 0.000000172 -0.000000621 0.000004861 9 7 -0.000000238 0.000001785 -0.000000265 10 6 -0.000000055 0.000000096 0.000000064 11 6 -0.000000056 -0.000000268 -0.000001618 12 6 0.000000255 -0.000001121 0.000001356 13 6 -0.000000108 0.000000605 -0.000000009 14 6 -0.000000171 0.000000970 -0.000002718 15 6 0.000000118 -0.000001114 -0.000001479 16 6 -0.000000055 -0.000000582 -0.000000022 17 6 -0.000000220 0.000002033 0.000000541 18 6 0.000000052 -0.000001352 -0.000001569 19 6 0.000000213 -0.000000180 0.000000029 20 6 -0.000000447 0.000002432 0.000000495 21 6 0.000000287 -0.000001326 0.000003505 22 6 0.000000434 -0.000002792 -0.000001797 23 6 -0.000000297 0.000001349 0.000000035 24 6 0.000000093 -0.000000638 -0.000001252 25 6 -0.000000114 0.000000460 0.000004920 26 6 0.000000247 -0.000001482 -0.000001627 27 6 -0.000000114 0.000000829 -0.000000690 28 6 0.000000111 -0.000000875 -0.000001360 29 6 -0.000000250 0.000001413 -0.000000316 30 6 -0.000000078 0.000000626 -0.000000762 31 6 -0.000000293 0.000001167 -0.000000461 32 1 0.000000167 -0.000001183 -0.000001935 33 1 0.000000210 -0.000001290 0.000001407 34 1 0.000000352 -0.000002234 0.000000899 35 1 -0.000000299 0.000001901 -0.000002374 36 1 -0.000000242 0.000001509 -0.000002662 37 1 -0.000000141 0.000000626 -0.000003854 38 1 -0.000000293 0.000001546 0.000001623 39 1 -0.000000480 0.000002870 0.000000589 40 1 0.000000129 -0.000001064 -0.000000301 41 1 -0.000000544 0.000003602 0.000000676 42 1 0.000000424 -0.000002482 0.000003166 43 1 0.000000541 -0.000003735 -0.000001939 44 1 -0.000000140 0.000001361 0.000005632 45 1 0.000000377 -0.000002636 -0.000002151 46 1 -0.000000215 0.000001465 -0.000000302 47 1 0.000000218 -0.000001535 -0.000001694 48 1 -0.000000397 0.000002602 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000044 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= 2.64D-11 DEPred=-1.44D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00299 0.00375 0.00479 0.00604 Eigenvalues --- 0.00860 0.01005 0.01185 0.01499 0.01549 Eigenvalues --- 0.01732 0.01866 0.01962 0.02095 0.02103 Eigenvalues --- 0.02151 0.02167 0.02189 0.02198 0.02209 Eigenvalues --- 0.02212 0.02216 0.02224 0.02250 0.02261 Eigenvalues --- 0.02276 0.02286 0.02303 0.02326 0.02473 Eigenvalues --- 0.02520 0.02737 0.02846 0.03671 0.03914 Eigenvalues --- 0.04948 0.05161 0.05334 0.05576 0.05618 Eigenvalues --- 0.05692 0.05952 0.06504 0.06523 0.06853 Eigenvalues --- 0.07791 0.08256 0.08372 0.09317 0.12377 Eigenvalues --- 0.14458 0.14925 0.15375 0.15901 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16027 0.16086 0.16168 0.16356 0.17085 Eigenvalues --- 0.17554 0.19482 0.20528 0.21971 0.22171 Eigenvalues --- 0.22765 0.23111 0.23294 0.23994 0.24060 Eigenvalues --- 0.24280 0.24758 0.24837 0.24993 0.25174 Eigenvalues --- 0.25365 0.25872 0.26238 0.26696 0.27506 Eigenvalues --- 0.28648 0.29322 0.29800 0.30528 0.32039 Eigenvalues --- 0.32561 0.32732 0.33509 0.34514 0.34551 Eigenvalues --- 0.34603 0.34696 0.34795 0.34901 0.35089 Eigenvalues --- 0.35481 0.35489 0.35511 0.35639 0.35657 Eigenvalues --- 0.35720 0.35744 0.36003 0.36057 0.36273 Eigenvalues --- 0.36340 0.40278 0.41655 0.42070 0.42674 Eigenvalues --- 0.42975 0.43500 0.44528 0.45905 0.46527 Eigenvalues --- 0.46763 0.46878 0.47406 0.47781 0.47839 Eigenvalues --- 0.48109 0.49179 0.49529 0.50031 0.51886 Eigenvalues --- 0.52336 0.53523 0.54970 0.56476 0.61167 Eigenvalues --- 0.64046 0.65516 1.28188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.41174333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92131785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84002 -0.00000 0.00000 -0.00002 -0.00002 -2.84004 D6 -0.75445 -0.00000 0.00000 -0.00002 -0.00002 -0.75447 D7 1.35951 -0.00000 0.00000 -0.00002 -0.00002 1.35949 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02914 0.00000 0.00000 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-0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.855966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707120 2.595524 2 9 0 -3.549905 -0.986230 1.770207 3 9 0 -6.992731 -0.953921 -1.394679 4 8 0 -0.814901 0.232475 -1.269220 5 7 0 -2.113601 2.018086 0.699661 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845300 2.724886 -0.422812 8 7 0 -3.653249 3.571440 0.626053 9 7 0 8.627945 0.999019 -1.668081 10 6 0 -1.513030 -0.224059 -0.137167 11 6 0 -0.879503 -1.583705 0.285865 12 6 0 -1.361783 0.816095 1.000583 13 6 0 -2.998513 -0.432734 -0.467575 14 6 0 -0.817890 -2.562560 -0.891185 15 6 0 0.487906 -1.412394 0.896641 16 6 0 -3.943215 -0.798706 0.489568 17 6 0 -3.470733 -0.253397 -1.767726 18 6 0 2.656780 -0.986624 1.076201 19 6 0 -5.286717 -0.979863 0.211890 20 6 0 -4.810251 -0.424959 -2.099532 21 6 0 -3.197496 2.528930 1.301356 22 6 0 2.414571 -1.304193 2.384058 23 6 0 -5.696304 -0.785242 -1.097854 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795521 3.643936 -0.420698 26 6 0 5.149801 -0.724880 1.208828 27 6 0 3.986523 -0.017587 -0.783988 28 6 0 6.354435 -0.319890 0.656961 29 6 0 5.185949 0.388888 -1.347066 30 6 0 6.375608 0.240348 -0.625629 31 6 0 7.621252 0.659711 -1.202531 32 1 0 -1.532490 -2.000842 1.057470 33 1 0 -0.306856 1.078886 1.099832 34 1 0 -1.726891 0.428200 1.950447 35 1 0 -0.157118 -2.177666 -1.668618 36 1 0 -1.813187 -2.713655 -1.315782 37 1 0 -0.436478 -3.528709 -0.552608 38 1 0 -1.008383 1.180242 -1.368702 39 1 0 -2.756864 0.021731 -2.534263 40 1 0 -5.984100 -1.260576 0.990673 41 1 0 -5.164516 -0.283336 -3.113214 42 1 0 -3.605919 2.119131 2.213710 43 1 0 3.099179 -1.311046 3.219135 44 1 0 -2.864393 4.390463 -1.198603 45 1 0 5.151010 -1.172997 2.196246 46 1 0 3.059611 0.094040 -1.333869 47 1 0 7.278055 -0.441059 1.211284 48 1 0 5.205143 0.821777 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602035 4.266568 6.291967 0.000000 5 N 5.072405 3.497850 6.084817 2.958297 0.000000 6 N 2.560201 5.325992 8.704463 3.095221 4.806144 7 N 5.961615 4.635449 6.401108 2.826702 1.353329 8 N 7.156757 4.700226 5.976152 4.774617 2.188342 9 N 9.349085 12.808711 15.744657 9.482301 11.046516 10 C 3.851486 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371217 2.391855 3.829769 12 C 3.662322 2.937443 6.370071 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921581 4.126952 6.400772 2.820485 5.019161 15 C 1.745602 4.153149 7.837108 3.015602 4.309853 16 C 5.232678 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617934 18 C 2.534771 6.245365 9.960893 4.363459 5.650363 19 C 6.540179 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133335 4.590847 21 C 5.939791 3.563757 5.814006 4.190265 1.340830 22 C 1.715963 6.004406 10.143908 5.112463 5.863367 23 C 7.495021 3.587925 1.340626 4.989310 4.891368 24 C 3.982236 7.619192 11.113434 5.147762 6.598876 25 C 7.097425 5.177605 6.301230 4.034961 2.088925 26 C 4.707195 8.721716 12.420619 6.529542 7.780753 27 C 4.968480 8.016229 11.036017 4.832355 6.599750 28 C 6.081088 9.988957 13.518803 7.444102 8.784963 29 C 6.286962 9.376752 12.252577 6.003393 7.754148 30 C 6.760400 10.283984 13.443593 7.219258 8.774019 31 C 8.191659 11.676516 14.704054 8.447228 10.011537 32 H 2.776256 2.367994 6.076455 3.303955 4.076457 33 H 3.337244 3.902752 7.419960 2.566501 2.075226 34 H 3.340743 2.314406 6.389772 3.352057 2.059550 35 H 4.386971 4.975544 6.949690 2.530015 5.200088 36 H 4.788836 3.939989 5.470883 3.111016 5.151858 37 H 3.828915 4.642531 7.093875 3.847498 5.928563 38 H 5.213376 4.583196 6.353562 0.972417 2.490305 39 H 6.455408 4.491477 4.493675 2.327223 3.854541 40 H 6.946829 2.570651 2.607926 5.835831 5.080854 41 H 8.349687 5.191227 2.597195 4.752423 5.398393 42 H 5.817871 3.137371 5.825342 4.845622 2.128278 43 H 2.453021 6.812871 11.102317 6.152057 6.678618 44 H 8.044406 6.180014 6.756038 4.636191 3.129739 45 H 4.441316 8.713341 12.665432 7.041086 8.074487 46 H 4.896153 7.381597 10.107002 3.877523 5.882119 47 H 6.782588 10.856073 14.515833 8.491318 9.721746 48 H 7.107832 9.839712 12.362699 6.142999 8.014950 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687291 12.755709 0.000000 10 C 3.201411 2.981321 4.423670 10.328552 0.000000 11 C 2.490732 4.472018 5.863865 10.043901 1.558509 12 C 3.544988 2.429677 3.603195 10.341659 1.548958 13 C 4.650865 3.361915 4.202156 11.775639 1.536026 14 C 3.033658 5.406665 6.925838 10.124832 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508606 4.201117 4.381881 12.881045 2.574649 17 C 5.474170 3.649794 4.515847 12.163737 2.547977 18 C 1.379111 6.024208 7.797118 6.865033 4.409205 19 C 6.841471 5.096210 4.853258 14.179848 3.864427 20 C 6.813716 4.639380 4.973799 13.520317 3.842252 21 C 6.043854 2.199906 1.323092 12.288174 3.533514 22 C 2.313861 6.500654 7.980026 7.767279 4.790544 23 C 7.379794 5.254228 5.111420 14.446206 4.328699 24 C 2.457585 6.733434 8.662261 5.389544 5.512615 25 C 6.438302 1.321959 1.355227 11.791824 4.084918 26 C 3.735692 7.968349 9.812832 4.831761 6.815852 27 C 2.839504 6.454593 8.557771 4.833002 5.541307 28 C 4.873152 8.813185 10.737650 3.509158 7.908022 29 C 4.222193 7.466565 9.599649 3.510363 6.834901 30 C 5.068685 8.590541 10.641468 2.595248 7.917378 31 C 6.469993 9.720521 11.787122 1.159870 9.238568 32 H 3.327667 4.962015 5.977797 10.939024 2.141143 33 H 2.956126 2.719297 4.199481 9.354057 2.163951 34 H 3.981886 3.304716 3.917248 10.983725 2.197569 35 H 2.805753 5.332636 7.109196 9.341770 2.828501 36 H 4.067416 5.511457 6.830737 11.087169 2.770797 37 H 3.275190 6.411636 7.883462 10.193546 3.500324 38 H 3.766397 1.995260 4.085608 9.642681 1.934788 39 H 5.244086 3.549115 4.836480 11.459461 2.711753 40 H 7.577360 5.917052 5.377192 15.022869 4.726189 41 H 7.553296 5.225404 5.579009 13.927125 4.711021 42 H 6.368409 3.227688 2.152230 12.883726 3.923946 43 H 3.356289 7.348497 8.726856 7.732305 5.806787 44 H 7.160889 2.101082 2.149991 11.991503 4.924087 45 H 4.091005 8.426228 10.123742 5.633805 7.124235 46 H 2.469239 5.639994 7.809999 5.651286 4.737333 47 H 5.836278 9.794340 11.659161 3.490956 8.896549 48 H 4.854576 7.550441 9.738266 3.492779 7.147272 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169234 3.087475 1.393743 3.845168 4.491898 17 C 3.563907 3.640744 1.394828 3.624657 4.910494 18 C 3.672389 4.405039 5.888326 4.292728 2.217552 19 C 4.449003 4.387779 2.448857 4.867455 5.831144 20 C 4.741686 4.800298 2.438388 4.687044 6.166242 21 C 4.828880 2.528658 3.455455 6.032664 5.411101 22 C 3.915542 4.546480 6.180027 4.770693 2.436423 23 C 5.074820 5.075017 2.792775 5.196200 6.528077 24 C 4.939853 5.514877 7.018395 5.351132 3.585405 25 C 5.612361 3.474526 4.081991 6.530925 6.171122 26 C 6.159704 6.694677 8.324104 6.587902 4.722648 27 C 5.222598 5.699483 7.004513 5.437901 4.124357 28 C 7.352877 7.806956 9.420985 7.672585 5.972200 29 C 6.583866 6.968986 8.272484 6.705591 5.509124 30 C 7.536221 7.927375 9.399583 7.724844 6.301896 31 C 8.916898 9.250572 10.701075 9.038754 7.719117 32 H 1.093512 2.822677 2.633239 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864448 4.224428 3.066532 35 H 2.166711 4.187894 3.544124 1.090489 2.753590 36 H 2.171135 4.245992 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726463 38 H 3.223912 2.423016 2.715574 3.777946 3.753988 39 H 3.749004 3.882319 2.129819 3.624622 4.935215 40 H 5.163145 5.067392 3.424257 5.650334 6.474469 41 H 5.621924 5.709015 3.422469 5.387526 7.021651 42 H 4.986073 2.864564 3.751033 6.271500 5.564687 43 H 4.950588 5.417276 7.179493 5.814159 3.496140 44 H 6.467930 4.457618 4.880125 7.254461 7.021474 45 H 6.339189 6.913940 8.605734 6.862279 4.846733 46 H 4.577662 5.051708 6.142379 4.721070 3.722658 47 H 8.289017 8.733363 10.412804 8.629337 6.866485 48 H 7.050426 7.368123 8.507799 7.059177 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794996 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505461 4.151538 6.832450 4.226513 4.784609 22 C 6.653274 7.278619 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897804 7.767526 1.475717 9.251499 9.140420 25 C 4.677911 4.178469 7.308241 5.290156 4.840819 26 C 9.121717 9.132129 2.510229 10.487126 10.499421 27 C 8.069252 7.525558 2.483456 9.376072 8.903923 28 C 10.310134 10.120151 3.780601 11.668336 11.500413 29 C 9.387504 8.690664 3.763104 10.676168 10.057463 30 C 10.430791 9.924646 4.269820 11.755857 11.302144 31 C 11.778245 11.143848 5.705174 13.088333 12.510930 32 H 2.753041 3.846048 4.310334 3.981410 4.815992 33 H 4.137738 4.473029 3.612483 5.461310 5.725211 34 H 2.924304 4.162976 4.688562 4.204471 5.161135 35 H 4.570976 3.833103 4.107389 5.593195 4.990923 36 H 3.385755 3.000764 5.355822 4.171957 3.851595 37 H 4.564674 4.627190 4.322437 5.532259 5.581767 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405907 4.636701 7.082447 4.054150 5.150424 43 H 7.570227 8.315717 2.212042 8.914957 9.572484 44 H 5.562485 4.717731 8.035618 6.057849 5.271273 45 H 9.260549 9.533792 2.740513 10.626435 10.873821 46 H 7.291192 6.553956 2.671806 8.555924 7.924034 47 H 11.250141 11.155544 4.655327 12.615966 12.533511 48 H 9.712325 8.761005 4.630356 10.947198 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794163 8.841908 0.000000 24 C 7.834503 2.538385 9.781425 0.000000 25 C 2.090525 7.713345 5.337669 8.010216 0.000000 26 C 8.959532 3.032862 11.088843 1.400356 9.212494 27 C 7.902122 3.763363 9.718279 1.400137 7.715883 28 C 9.988513 4.412962 12.186724 2.421563 10.029703 29 C 9.048539 4.946548 10.948248 2.421653 8.669334 30 C 10.029716 5.208995 12.124599 2.794298 9.784478 31 C 11.260938 6.620427 13.396125 4.229675 10.863978 32 H 4.832241 4.221901 4.843599 5.693701 5.970238 33 H 3.240222 3.838550 6.111542 4.607145 3.883935 34 H 2.645197 4.510090 5.149837 5.945715 4.135851 35 H 6.341663 4.878599 5.739965 4.914662 6.512260 36 H 6.020832 5.792180 4.341067 6.411270 6.495007 37 H 6.910528 4.658429 5.957321 5.393471 7.551776 38 H 3.706802 5.654400 5.090491 5.583100 3.187846 39 H 4.603496 7.258905 3.369686 7.386744 4.193927 40 H 4.714026 8.513583 2.161183 9.971232 6.017744 41 H 5.591640 9.418318 2.143918 9.810258 5.318387 42 H 1.080340 6.927804 4.875608 8.203935 3.149902 43 H 7.620460 1.079855 9.811901 2.943064 8.517495 44 H 3.134654 8.551726 5.900660 8.601805 1.080361 45 H 9.176199 2.746012 11.343089 2.161945 9.653941 46 H 7.212800 4.024191 8.803118 2.146125 6.907837 47 H 10.888807 5.076797 13.182738 3.404427 10.992155 48 H 9.315784 5.884819 11.089135 3.404744 8.698385 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454575 1.435378 32 H 6.804705 6.146851 8.074007 7.525292 8.390099 33 H 5.748092 4.814991 6.820960 6.052628 6.952387 34 H 7.012025 6.349722 8.218307 7.659144 8.504231 35 H 6.209161 4.755868 7.159607 5.936241 7.043517 36 H 7.668904 6.417806 8.736812 7.656021 8.732629 37 H 6.493892 5.651942 7.607633 6.898580 7.785604 38 H 6.942362 5.169698 7.782338 6.244714 7.480567 39 H 8.779722 6.966942 9.660040 8.039435 9.332348 40 H 11.148915 10.203321 12.378840 11.530643 12.554982 41 H 11.191968 9.446556 12.120304 10.521562 11.816800 42 H 9.260714 8.437828 10.372123 9.642086 10.546211 43 H 2.930867 4.299466 4.259556 5.300432 5.284319 44 H 9.807638 8.157075 10.517477 8.991254 10.145411 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266285 3.314920 0.000000 34 H 9.868265 2.595273 1.778606 0.000000 35 H 8.292828 3.058508 4.276899 4.727828 0.000000 36 H 10.020033 2.493837 4.742108 4.532874 1.776047 37 H 9.104519 2.475474 4.896661 4.856704 1.774496 38 H 8.646916 4.034885 2.568282 3.478300 3.477089 39 H 10.482644 4.300051 4.508521 4.619381 3.513597 40 H 13.914138 4.513234 6.141343 4.679418 6.470440 41 H 12.962095 5.791031 6.572843 6.161510 5.545212 42 H 11.825818 4.755016 3.634096 2.541516 6.740116 43 H 6.624512 5.157613 4.669507 5.284458 5.936719 44 H 11.129568 6.907431 4.773923 5.187480 7.119731 45 H 4.583950 6.830176 6.005114 7.066100 6.642497 46 H 4.598456 5.585197 4.269182 5.814550 3.952221 47 H 2.675066 8.948871 7.736506 9.076951 8.160358 48 H 2.675715 8.056733 6.502770 8.162266 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139675 4.681535 2.399555 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513160 6.280405 4.739074 2.495002 4.297511 42 H 6.247162 7.042441 4.523537 5.259585 4.309755 43 H 6.831115 5.625384 6.642803 8.316918 9.352782 44 H 7.182427 8.308150 3.712038 4.569613 6.816138 45 H 7.950347 6.657747 7.495646 9.291908 11.200524 46 H 5.623846 5.094832 4.210656 5.939491 9.435421 47 H 9.705743 8.494641 8.828930 10.721143 13.289282 48 H 7.925077 7.345213 6.299312 8.004440 11.858916 41 42 43 44 45 41 H 0.000000 42 H 6.047908 0.000000 43 H 10.461524 7.598377 0.000000 44 H 5.549837 4.165655 9.358835 0.000000 45 H 11.635804 9.355331 2.296818 10.330719 0.000000 46 H 8.422870 7.817647 4.765047 7.319247 4.294303 47 H 13.173599 11.225878 4.717134 11.490014 2.455647 48 H 10.456947 10.003064 6.316378 8.897050 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194288924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772958971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3060 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000349 -0.000002978 -0.000002066 2 9 0.000000285 -0.000001977 -0.000000421 3 9 -0.000000404 0.000001676 0.000000202 4 8 -0.000000328 0.000001452 0.000000335 5 7 -0.000000126 -0.000000695 0.000002882 6 7 -0.000000068 -0.000000403 -0.000001259 7 7 0.000000142 0.000000498 0.000003375 8 7 0.000000207 -0.000000813 0.000004763 9 7 -0.000000379 0.000001728 -0.000000250 10 6 0.000000043 0.000000119 0.000000295 11 6 0.000000102 -0.000000326 -0.000001470 12 6 0.000000206 -0.000001161 0.000001121 13 6 -0.000000154 0.000000525 0.000000060 14 6 -0.000000209 0.000000953 -0.000002751 15 6 0.000000183 -0.000001004 -0.000001615 16 6 0.000000255 -0.000000506 -0.000000023 17 6 -0.000000341 0.000002098 0.000000402 18 6 0.000000171 -0.000001195 -0.000001457 19 6 -0.000000190 -0.000000173 -0.000000249 20 6 -0.000000383 0.000002411 0.000000451 21 6 0.000000385 -0.000001527 0.000003604 22 6 0.000000502 -0.000002850 -0.000001764 23 6 0.000000051 0.000001297 0.000000361 24 6 0.000000131 -0.000000722 -0.000001239 25 6 -0.000000048 0.000000459 0.000004932 26 6 0.000000248 -0.000001444 -0.000001674 27 6 -0.000000174 0.000000845 -0.000000681 28 6 -0.000000009 -0.000000894 -0.000001362 29 6 -0.000000140 0.000001386 -0.000000266 30 6 -0.000000066 0.000000636 -0.000000825 31 6 -0.000000090 0.000001263 -0.000000487 32 1 0.000000219 -0.000001272 -0.000001889 33 1 0.000000229 -0.000001261 0.000001411 34 1 0.000000308 -0.000002227 0.000000864 35 1 -0.000000339 0.000001868 -0.000002315 36 1 -0.000000288 0.000001502 -0.000002690 37 1 -0.000000155 0.000000598 -0.000003865 38 1 -0.000000137 0.000001621 0.000001636 39 1 -0.000000376 0.000002932 0.000000648 40 1 0.000000210 -0.000001088 -0.000000257 41 1 -0.000000563 0.000003619 0.000000695 42 1 0.000000343 -0.000002453 0.000003164 43 1 0.000000582 -0.000003769 -0.000001956 44 1 -0.000000135 0.000001379 0.000005624 45 1 0.000000359 -0.000002609 -0.000002098 46 1 -0.000000226 0.000001429 -0.000000337 47 1 0.000000220 -0.000001507 -0.000001656 48 1 -0.000000401 0.000002562 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000047 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= -2.59D-11 DEPred=-1.86D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00293 0.00335 0.00485 0.00606 Eigenvalues --- 0.00861 0.01005 0.01203 0.01499 0.01548 Eigenvalues --- 0.01732 0.01865 0.01960 0.02093 0.02103 Eigenvalues --- 0.02151 0.02167 0.02185 0.02198 0.02208 Eigenvalues --- 0.02211 0.02215 0.02223 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02306 0.02325 0.02475 Eigenvalues --- 0.02520 0.02728 0.02838 0.03634 0.03918 Eigenvalues --- 0.04950 0.05198 0.05324 0.05555 0.05619 Eigenvalues --- 0.05691 0.05934 0.06501 0.06523 0.06841 Eigenvalues --- 0.07790 0.08268 0.08433 0.09320 0.12399 Eigenvalues --- 0.14412 0.15142 0.15376 0.15914 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16028 0.16079 0.16170 0.16353 0.17070 Eigenvalues --- 0.17578 0.19543 0.20488 0.21975 0.22112 Eigenvalues --- 0.22775 0.23055 0.23296 0.23998 0.24032 Eigenvalues --- 0.24273 0.24767 0.24837 0.24992 0.25165 Eigenvalues --- 0.25403 0.25874 0.26222 0.26689 0.27439 Eigenvalues --- 0.28695 0.29225 0.29772 0.30713 0.32043 Eigenvalues --- 0.32588 0.32816 0.33362 0.34512 0.34552 Eigenvalues --- 0.34615 0.34699 0.34868 0.34907 0.35092 Eigenvalues --- 0.35484 0.35489 0.35512 0.35639 0.35666 Eigenvalues --- 0.35724 0.35739 0.36005 0.36060 0.36264 Eigenvalues --- 0.36377 0.40209 0.41701 0.42067 0.42683 Eigenvalues --- 0.43037 0.43501 0.44522 0.45914 0.46473 Eigenvalues --- 0.46742 0.46981 0.47411 0.47781 0.47820 Eigenvalues --- 0.48112 0.49010 0.49531 0.50037 0.51946 Eigenvalues --- 0.52320 0.53529 0.54948 0.56454 0.61189 Eigenvalues --- 0.64167 0.65449 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.54775254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94449457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.771288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707112 2.595522 2 9 0 -3.549905 -0.986259 1.770198 3 9 0 -6.992729 -0.953909 -1.394689 4 8 0 -0.814902 0.232490 -1.269211 5 7 0 -2.113614 2.018082 0.699680 6 7 0 1.554235 -1.055080 0.250582 7 7 0 -1.845305 2.724895 -0.422784 8 7 0 -3.653271 3.571426 0.626069 9 7 0 8.627954 0.998992 -1.668097 10 6 0 -1.513030 -0.224054 -0.137163 11 6 0 -0.879500 -1.583702 0.285861 12 6 0 -1.361793 0.816091 1.000595 13 6 0 -2.998513 -0.432732 -0.467576 14 6 0 -0.817884 -2.562549 -0.891196 15 6 0 0.487909 -1.412389 0.896638 16 6 0 -3.943214 -0.798718 0.489562 17 6 0 -3.470733 -0.253374 -1.767724 18 6 0 2.656784 -0.986620 1.076200 19 6 0 -5.286717 -0.979873 0.211880 20 6 0 -4.810250 -0.424934 -2.099534 21 6 0 -3.197519 2.528913 1.301367 22 6 0 2.414573 -1.304186 2.384057 23 6 0 -5.696303 -0.785234 -1.097862 24 6 0 3.951402 -0.574437 0.500170 25 6 0 -2.795531 3.643939 -0.420671 26 6 0 5.149798 -0.724820 1.208851 27 6 0 3.986538 -0.017656 -0.784021 28 6 0 6.354433 -0.319837 0.656982 29 6 0 5.185966 0.388810 -1.347101 30 6 0 6.375616 0.240332 -0.625639 31 6 0 7.621261 0.659688 -1.202543 32 1 0 -1.532484 -2.000846 1.057463 33 1 0 -0.306868 1.078885 1.099853 34 1 0 -1.726905 0.428186 1.950454 35 1 0 -0.157112 -2.177649 -1.668626 36 1 0 -1.813181 -2.713641 -1.315796 37 1 0 -0.436473 -3.528700 -0.552625 38 1 0 -1.008379 1.180260 -1.368682 39 1 0 -2.756863 0.021767 -2.534256 40 1 0 -5.984098 -1.260600 0.990658 41 1 0 -5.164515 -0.283294 -3.113213 42 1 0 -3.605951 2.119103 2.213712 43 1 0 3.099179 -1.311043 3.219135 44 1 0 -2.864400 4.390472 -1.198569 45 1 0 5.151000 -1.172880 2.196295 46 1 0 3.059633 0.093924 -1.333922 47 1 0 7.278046 -0.440958 1.211327 48 1 0 5.205167 0.821646 -2.340834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602030 4.266568 6.291966 0.000000 5 N 5.072396 3.497858 6.084807 2.958297 0.000000 6 N 2.560200 5.325995 8.704467 3.095225 4.806155 7 N 5.961602 4.635461 6.401107 2.826702 1.353329 8 N 7.156750 4.700235 5.976128 4.774611 2.188342 9 N 9.349087 12.808722 15.744660 9.482308 11.046546 10 C 3.851480 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113079 6.371222 2.391856 3.829769 12 C 3.662314 2.937446 6.370065 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855174 14 C 3.921585 4.126942 6.400777 2.820487 5.019161 15 C 1.745602 4.153148 7.837113 3.015601 4.309855 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617923 18 C 2.534771 6.245369 9.960897 4.363460 5.650371 19 C 6.540180 2.333433 2.343548 4.864214 4.392524 20 C 7.397007 4.108330 2.353686 4.133333 4.590835 21 C 5.939786 3.563764 5.813982 4.190261 1.340830 22 C 1.715963 6.004407 10.143913 5.112460 5.863367 23 C 7.495024 3.587925 1.340626 4.989309 4.891359 24 C 3.982237 7.619199 11.113438 5.147766 6.598892 25 C 7.097414 5.177618 6.301221 4.034958 2.088925 26 C 4.707195 8.721715 12.420623 6.529539 7.780740 27 C 4.968483 8.016247 11.036023 4.832371 6.599807 28 C 6.081088 9.988958 13.518807 7.444101 8.784959 29 C 6.286965 9.376770 12.252582 6.003409 7.754205 30 C 6.760403 10.283994 13.443598 7.219266 8.774046 31 C 8.191661 11.676528 14.704058 8.447236 10.011567 32 H 2.776255 2.367988 6.076464 3.303957 4.076457 33 H 3.337231 3.902753 7.419956 2.566505 2.075225 34 H 3.340739 2.314407 6.389763 3.352057 2.059550 35 H 4.386973 4.975537 6.949694 2.530019 5.200090 36 H 4.788841 3.939977 5.470887 3.111016 5.151854 37 H 3.828925 4.642518 7.093879 3.847500 5.928563 38 H 5.213363 4.583201 6.353567 0.972417 2.490303 39 H 6.455408 4.491476 4.493676 2.327220 3.854527 40 H 6.946829 2.570650 2.607926 5.835831 5.080854 41 H 8.349690 5.191227 2.597194 4.752421 5.398378 42 H 5.817872 3.137375 5.825309 4.845618 2.128279 43 H 2.453021 6.812872 11.102321 6.152055 6.678618 44 H 8.044393 6.180028 6.756033 4.636188 3.129738 45 H 4.441314 8.713332 12.665437 7.041079 8.074448 46 H 4.896158 7.381623 10.107009 3.877552 5.882211 47 H 6.782586 10.856069 14.515835 8.491314 9.721725 48 H 7.107836 9.839736 12.362705 6.143021 8.015032 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687314 12.755747 0.000000 10 C 3.201416 2.981323 4.423666 10.328561 0.000000 11 C 2.490732 4.472020 5.863863 10.043900 1.558509 12 C 3.544999 2.429676 3.603194 10.341684 1.548958 13 C 4.650869 3.361919 4.202147 11.775645 1.536027 14 C 3.033656 5.406668 6.925832 10.124821 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201125 4.381879 12.881053 2.574649 17 C 5.474175 3.649790 4.515824 12.163740 2.547977 18 C 1.379111 6.024209 7.797127 6.865034 4.409207 19 C 6.841474 5.096216 4.853249 14.179855 3.864428 20 C 6.813721 4.639376 4.973771 13.520319 3.842252 21 C 6.043866 2.199907 1.323091 12.288213 3.533511 22 C 2.313861 6.500647 7.980028 7.767283 4.790543 23 C 7.379798 5.254229 5.111399 14.446210 4.328699 24 C 2.457585 6.733442 8.662279 5.389545 5.512621 25 C 6.438308 1.321959 1.355227 11.791854 4.084918 26 C 3.735697 7.968326 9.812817 4.831762 6.815850 27 C 2.839498 6.454647 8.557835 4.833001 5.541325 28 C 4.873155 8.813171 10.737644 3.509160 7.908022 29 C 4.222189 7.466620 9.599716 3.510362 6.834918 30 C 5.068686 8.590561 10.641500 2.595248 7.917387 31 C 6.469993 9.720543 11.787158 1.159870 9.238578 32 H 3.327666 4.962017 5.977796 10.939022 2.141144 33 H 2.956141 2.719294 4.199481 9.354088 2.163952 34 H 3.981899 3.304716 3.917248 10.983753 2.197568 35 H 2.805749 5.332640 7.109192 9.341757 2.828503 36 H 4.067413 5.511458 6.830727 11.087157 2.770795 37 H 3.275187 6.411639 7.883457 10.193532 3.500324 38 H 3.766397 1.995260 4.085604 9.642687 1.934790 39 H 5.244090 3.549105 4.836453 11.459461 2.711752 40 H 7.577362 5.917060 5.377188 15.022876 4.726188 41 H 7.553302 5.225396 5.578974 13.927125 4.711021 42 H 6.368425 3.227689 2.152229 12.883770 3.923942 43 H 3.356289 7.348489 8.726859 7.732312 5.806786 44 H 7.160894 2.101082 2.149990 11.991530 4.924087 45 H 4.091015 8.426180 10.123697 5.633805 7.124227 46 H 2.469228 5.640088 7.810100 5.651285 4.737361 47 H 5.836283 9.794308 11.659135 3.490958 8.896544 48 H 4.854569 7.550525 9.738363 3.492778 7.147296 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491899 17 C 3.563913 3.640739 1.394828 3.624665 4.910498 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741692 4.800291 2.438388 4.687052 6.166247 21 C 4.828878 2.528658 3.455445 6.032659 5.411104 22 C 3.915542 4.546480 6.180028 4.770696 2.436423 23 C 5.074824 5.075011 2.792774 5.196204 6.528080 24 C 4.939854 5.514893 7.018400 5.351128 3.585406 25 C 5.612360 3.474525 4.081990 6.530924 6.171121 26 C 6.159710 6.694669 8.324104 6.587919 4.722652 27 C 5.222592 5.699530 7.004525 5.437871 4.124355 28 C 7.352881 7.806955 9.420986 7.672597 5.972203 29 C 6.583862 6.969031 8.272496 6.705564 5.509122 30 C 7.536221 7.927398 9.399590 7.724837 6.301897 31 C 8.916898 9.250597 10.701082 9.038745 7.719118 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181561 2.622864 34 H 2.745298 1.089040 2.864443 4.224428 3.066537 35 H 2.166711 4.187897 3.544125 1.090488 2.753589 36 H 2.171135 4.245989 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715579 3.777949 3.753982 39 H 3.749011 3.882312 2.129819 3.624635 4.935219 40 H 5.163145 5.067391 3.424257 5.650329 6.474470 41 H 5.621932 5.709007 3.422468 5.387538 7.021657 42 H 4.986072 2.864566 3.751020 6.271494 5.564694 43 H 4.950588 5.417277 7.179493 5.814161 3.496140 44 H 6.467930 4.457617 4.880126 7.254461 7.021472 45 H 6.339200 6.913912 8.605731 6.862315 4.846741 46 H 4.577651 5.051783 6.142398 4.721016 3.722653 47 H 8.289023 8.733350 10.412802 8.629359 6.866489 48 H 7.050418 7.368185 8.507816 7.059134 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794999 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505455 4.151516 6.832462 4.226501 4.784583 22 C 6.653275 7.278621 1.367481 8.008333 8.548318 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897809 7.767529 1.475717 9.251504 9.140424 25 C 4.677916 4.178456 7.308244 5.290157 4.840805 26 C 9.121717 9.132131 2.510230 10.487128 10.499424 27 C 8.069266 7.525565 2.483457 9.376083 8.903928 28 C 10.310135 10.120153 3.780601 11.668338 11.500415 29 C 9.387517 8.690671 3.763104 10.676179 10.057468 30 C 10.430799 9.924651 4.269822 11.755864 11.302148 31 C 11.778254 11.143852 5.705176 13.088340 12.510933 32 H 2.753043 3.846056 4.310333 3.981414 4.816002 33 H 4.137737 4.473026 3.612493 5.461308 5.725207 34 H 2.924299 4.162968 4.688574 4.204465 5.161126 35 H 4.570973 3.833111 4.107387 5.593194 4.990930 36 H 3.385747 3.000772 5.355822 4.171953 3.851603 37 H 4.564668 4.627198 4.322439 5.532255 5.581775 38 H 3.997835 2.877105 4.909810 5.046635 4.191064 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405895 4.636677 7.082465 4.054129 5.150393 43 H 7.570228 8.315718 2.212043 8.914960 9.572486 44 H 5.562493 4.717721 8.035618 6.057854 5.271262 45 H 9.260544 9.533794 2.740515 10.626434 10.873825 46 H 7.291212 6.553967 2.671807 8.555939 7.924041 47 H 11.250139 11.155545 4.655327 12.615966 12.533513 48 H 9.712343 8.761014 4.630357 10.947212 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881892 0.000000 23 C 4.794141 8.841911 0.000000 24 C 7.834524 2.538387 9.781429 0.000000 25 C 2.090525 7.713341 5.337662 8.010228 0.000000 26 C 8.959522 3.032858 11.088845 1.400356 9.212472 27 C 7.902185 3.763369 9.718286 1.400137 7.715942 28 C 9.988513 4.412961 12.186726 2.421563 10.029690 29 C 9.048604 4.946554 10.948254 2.421653 8.669396 30 C 10.029749 5.208998 12.124604 2.794299 9.784503 31 C 11.260975 6.620430 13.396129 4.229676 10.864006 32 H 4.832240 4.221901 4.843607 5.693700 5.970240 33 H 3.240224 3.838548 6.111539 4.607164 3.883933 34 H 2.645197 4.510097 5.149828 5.945734 4.135850 35 H 6.341660 4.878600 5.739968 4.914657 6.512260 36 H 6.020822 5.792182 4.341070 6.411267 6.495004 37 H 6.910523 4.658436 5.957324 5.393467 7.551775 38 H 3.706799 5.654389 5.090496 5.583099 3.187844 39 H 4.603472 7.258905 3.369686 7.386746 4.193907 40 H 4.714018 8.513586 2.161183 9.971237 6.017749 41 H 5.591610 9.418321 2.143918 9.810262 5.318367 42 H 1.080340 6.927817 4.875578 8.203961 3.149902 43 H 7.620466 1.079855 9.811903 2.943067 8.517490 44 H 3.134654 8.551719 5.900657 8.601813 1.080361 45 H 9.176161 2.746002 11.343092 2.161946 9.653891 46 H 7.212896 4.024200 8.803128 2.146125 6.907936 47 H 10.888788 5.076793 13.182739 3.404427 10.992122 48 H 9.315875 5.884826 11.089143 3.404744 8.698479 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146846 8.074009 7.525288 8.390099 33 H 5.748081 4.815051 6.820959 6.052686 6.952416 34 H 7.012022 6.349769 8.218311 7.659191 8.504258 35 H 6.209177 4.755831 7.159618 5.936208 7.043507 36 H 7.668920 6.417777 8.736822 7.655994 8.732621 37 H 6.493918 5.651902 7.607650 6.898543 7.785595 38 H 6.942345 5.169722 7.782326 6.244739 7.480572 39 H 8.779723 6.966946 9.660041 8.039439 9.332351 40 H 11.148916 10.203332 12.378842 11.530655 12.554989 41 H 11.191972 9.446559 12.120308 10.521565 11.816803 42 H 9.260712 8.437893 10.372130 9.642153 10.546250 43 H 2.930859 4.299478 4.259553 5.300442 5.284324 44 H 9.807612 8.157132 10.517459 8.991315 10.145433 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266316 3.314917 0.000000 34 H 9.868292 2.595271 1.778606 0.000000 35 H 8.292816 3.058508 4.276905 4.727829 0.000000 36 H 10.020024 2.493837 4.742109 4.532870 1.776047 37 H 9.104508 2.475472 4.896664 4.856703 1.774496 38 H 8.646923 4.034886 2.568279 3.478298 3.477093 39 H 10.482646 4.300060 4.508516 4.619373 3.513610 40 H 13.914145 4.513236 6.141341 4.679412 6.470436 41 H 12.962096 5.791043 6.572838 6.161500 5.545223 42 H 11.825861 4.755014 3.634101 2.541519 6.740113 43 H 6.624518 5.157612 4.669504 5.284464 5.936720 44 H 11.129593 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830185 6.005077 7.066077 6.642532 46 H 4.598456 5.585188 4.269278 5.814620 3.952154 47 H 2.675067 8.948875 7.736489 9.076942 8.160380 48 H 2.675714 8.056726 6.502847 8.162327 6.180750 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813245 0.000000 39 H 3.139688 4.681548 2.399555 0.000000 40 H 4.982731 6.188873 6.023460 4.948185 0.000000 41 H 4.513174 6.280418 4.739077 2.495003 4.297511 42 H 6.247149 7.042435 4.523534 5.259560 4.309737 43 H 6.831117 5.625390 6.642792 8.316918 9.352785 44 H 7.182425 8.308150 3.712036 4.569596 6.816146 45 H 7.950380 6.657800 7.495617 9.291910 11.200522 46 H 5.623795 5.094761 4.210707 5.939498 9.435438 47 H 9.705764 8.494673 8.828909 10.721143 13.289281 48 H 7.925034 7.345155 6.299352 8.004445 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461527 7.598392 0.000000 44 H 5.549818 4.165655 9.358828 0.000000 45 H 11.635811 9.355301 2.296793 10.330664 0.000000 46 H 8.422872 7.817741 4.765063 7.319345 4.294304 47 H 13.173603 11.225867 4.717125 11.489975 2.455646 48 H 10.456948 10.003154 6.316391 8.897145 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190987775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769657781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1433 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000512 -0.000003025 -0.000001880 2 9 0.000000317 -0.000002028 -0.000000355 3 9 -0.000000196 0.000001652 0.000000245 4 8 -0.000000128 0.000001404 0.000000633 5 7 0.000000316 -0.000000835 0.000002697 6 7 0.000000083 -0.000000279 -0.000001487 7 7 -0.000000179 0.000000441 0.000003715 8 7 0.000000100 -0.000000534 0.000004870 9 7 -0.000000185 0.000001770 -0.000000289 10 6 -0.000000059 0.000000176 -0.000000021 11 6 -0.000000007 -0.000000379 -0.000001600 12 6 0.000000201 -0.000001158 0.000001389 13 6 -0.000000046 0.000000526 0.000000269 14 6 -0.000000193 0.000001077 -0.000002592 15 6 0.000000116 -0.000001091 -0.000001625 16 6 0.000000005 -0.000000519 -0.000000270 17 6 -0.000000308 0.000001998 0.000000398 18 6 0.000000256 -0.000001382 -0.000001467 19 6 0.000000105 -0.000000217 -0.000000008 20 6 -0.000000331 0.000002479 0.000000449 21 6 0.000000254 -0.000001462 0.000003518 22 6 0.000000294 -0.000002739 -0.000001888 23 6 -0.000000312 0.000001334 0.000000190 24 6 0.000000025 -0.000000603 -0.000001259 25 6 0.000000050 0.000000519 0.000004617 26 6 0.000000159 -0.000001520 -0.000001584 27 6 -0.000000082 0.000000768 -0.000000549 28 6 0.000000245 -0.000000841 -0.000001427 29 6 -0.000000314 0.000001489 -0.000000471 30 6 -0.000000142 0.000000533 -0.000000625 31 6 -0.000000276 0.000001222 -0.000000479 32 1 0.000000124 -0.000001168 -0.000001940 33 1 0.000000202 -0.000001285 0.000001384 34 1 0.000000390 -0.000002238 0.000000925 35 1 -0.000000305 0.000001885 -0.000002407 36 1 -0.000000254 0.000001505 -0.000002678 37 1 -0.000000132 0.000000618 -0.000003851 38 1 -0.000000254 0.000001495 0.000001649 39 1 -0.000000506 0.000002883 0.000000586 40 1 0.000000140 -0.000001059 -0.000000292 41 1 -0.000000529 0.000003597 0.000000683 42 1 0.000000492 -0.000002550 0.000003153 43 1 0.000000530 -0.000003745 -0.000001924 44 1 -0.000000159 0.000001391 0.000005637 45 1 0.000000395 -0.000002636 -0.000002182 46 1 -0.000000220 0.000001488 -0.000000325 47 1 0.000000199 -0.000001546 -0.000001690 48 1 -0.000000394 0.000002588 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001548 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 0.000000044 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= -8.19D-12 DEPred=-1.77D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00231 0.00299 0.00366 0.00466 0.00605 Eigenvalues --- 0.00858 0.01009 0.01184 0.01498 0.01548 Eigenvalues --- 0.01728 0.01863 0.01961 0.02094 0.02103 Eigenvalues --- 0.02151 0.02167 0.02184 0.02198 0.02208 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02286 0.02306 0.02324 0.02471 Eigenvalues --- 0.02519 0.02725 0.02832 0.03682 0.03912 Eigenvalues --- 0.04950 0.05171 0.05329 0.05574 0.05619 Eigenvalues --- 0.05691 0.05941 0.06503 0.06527 0.06835 Eigenvalues --- 0.07801 0.08245 0.08331 0.09323 0.12384 Eigenvalues --- 0.14467 0.14865 0.15369 0.15910 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16028 0.16085 0.16169 0.16351 0.17085 Eigenvalues --- 0.17545 0.19464 0.20452 0.21976 0.22161 Eigenvalues --- 0.22775 0.23127 0.23295 0.23988 0.24052 Eigenvalues --- 0.24272 0.24759 0.24838 0.24993 0.25176 Eigenvalues --- 0.25388 0.25876 0.26242 0.26697 0.27483 Eigenvalues --- 0.28676 0.29263 0.29784 0.30544 0.32022 Eigenvalues --- 0.32591 0.32718 0.33533 0.34512 0.34549 Eigenvalues --- 0.34599 0.34691 0.34753 0.34897 0.35082 Eigenvalues --- 0.35481 0.35489 0.35511 0.35640 0.35658 Eigenvalues --- 0.35718 0.35750 0.36002 0.36055 0.36275 Eigenvalues --- 0.36353 0.40280 0.41610 0.42073 0.42675 Eigenvalues --- 0.42970 0.43499 0.44581 0.45913 0.46516 Eigenvalues --- 0.46758 0.46845 0.47422 0.47777 0.47837 Eigenvalues --- 0.48110 0.49128 0.49519 0.50054 0.51914 Eigenvalues --- 0.52326 0.53523 0.54966 0.56446 0.61186 Eigenvalues --- 0.64009 0.65505 1.28207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.83914631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30613416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92758 0.00000 0.00000 0.00005 0.00005 -2.92753 D90 0.21569 0.00000 0.00000 0.00005 0.00005 0.21574 D91 0.22894 0.00000 0.00000 0.00006 0.00006 0.22899 D92 -2.91097 0.00000 0.00000 0.00005 0.00005 -2.91092 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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 0.000035 0.000004 NO Predicted change in Energy=-1.844222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707118 2.595525 2 9 0 -3.549906 -0.986229 1.770206 3 9 0 -6.992729 -0.953923 -1.394683 4 8 0 -0.814901 0.232478 -1.269218 5 7 0 -2.113602 2.018087 0.699666 6 7 0 1.554231 -1.055080 0.250584 7 7 0 -1.845301 2.724890 -0.422806 8 7 0 -3.653257 3.571435 0.626054 9 7 0 8.627947 0.999012 -1.668085 10 6 0 -1.513029 -0.224056 -0.137166 11 6 0 -0.879503 -1.583703 0.285866 12 6 0 -1.361784 0.816096 1.000586 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817889 -2.562557 -0.891185 15 6 0 0.487906 -1.412392 0.896642 16 6 0 -3.943215 -0.798705 0.489567 17 6 0 -3.470732 -0.253395 -1.767727 18 6 0 2.656781 -0.986623 1.076202 19 6 0 -5.286717 -0.979863 0.211888 20 6 0 -4.810249 -0.424958 -2.099534 21 6 0 -3.197502 2.528925 1.301357 22 6 0 2.414572 -1.304191 2.384058 23 6 0 -5.696303 -0.785243 -1.097857 24 6 0 3.951398 -0.574436 0.500173 25 6 0 -2.795525 3.643936 -0.420694 26 6 0 5.149801 -0.724875 1.208829 27 6 0 3.986525 -0.017594 -0.783991 28 6 0 6.354435 -0.319887 0.656962 29 6 0 5.185950 0.388879 -1.347070 30 6 0 6.375609 0.240344 -0.625632 31 6 0 7.621253 0.659705 -1.202534 32 1 0 -1.532490 -2.000840 1.057470 33 1 0 -0.306857 1.078887 1.099834 34 1 0 -1.726891 0.428199 1.950449 35 1 0 -0.157117 -2.177663 -1.668618 36 1 0 -1.813186 -2.713652 -1.315783 37 1 0 -0.436477 -3.528706 -0.552608 38 1 0 -1.008383 1.180246 -1.368699 39 1 0 -2.756862 0.021734 -2.534263 40 1 0 -5.984100 -1.260578 0.990669 41 1 0 -5.164513 -0.283334 -3.113216 42 1 0 -3.605927 2.119123 2.213709 43 1 0 3.099179 -1.311045 3.219135 44 1 0 -2.864398 4.390464 -1.198597 45 1 0 5.151010 -1.172987 2.196250 46 1 0 3.059613 0.094030 -1.333873 47 1 0 7.278055 -0.441052 1.211286 48 1 0 5.205145 0.821763 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602034 4.266567 6.291967 0.000000 5 N 5.072404 3.497848 6.084818 2.958298 0.000000 6 N 2.560201 5.325993 8.704462 3.095220 4.806145 7 N 5.961614 4.635449 6.401111 2.826704 1.353329 8 N 7.156756 4.700219 5.976145 4.774615 2.188342 9 N 9.349085 12.808712 15.744656 9.482301 11.046521 10 C 3.851485 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391855 3.829768 12 C 3.662321 2.937442 6.370072 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921581 4.126951 6.400770 2.820486 5.019161 15 C 1.745602 4.153150 7.837108 3.015601 4.309853 16 C 5.232678 1.352736 3.588039 3.734034 3.365404 17 C 6.249059 3.613901 3.610313 2.745546 3.617936 18 C 2.534771 6.245366 9.960892 4.363459 5.650365 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397005 4.108330 2.353686 4.133335 4.590849 21 C 5.939790 3.563751 5.814001 4.190264 1.340830 22 C 1.715963 6.004407 10.143908 5.112462 5.863367 23 C 7.495022 3.587925 1.340626 4.989310 4.891369 24 C 3.982236 7.619194 11.113433 5.147762 6.598879 25 C 7.097424 5.177602 6.301228 4.034961 2.088925 26 C 4.707195 8.721717 12.420619 6.529541 7.780753 27 C 4.968480 8.016231 11.036017 4.832356 6.599756 28 C 6.081089 9.988958 13.518803 7.444101 8.784964 29 C 6.286963 9.376754 12.252576 6.003394 7.754155 30 C 6.760401 10.283986 13.443592 7.219258 8.774023 31 C 8.191659 11.676518 14.704053 8.447228 10.011542 32 H 2.776257 2.367994 6.076454 3.303955 4.076455 33 H 3.337243 3.902752 7.419961 2.566500 2.075226 34 H 3.340741 2.314407 6.389774 3.352057 2.059551 35 H 4.386971 4.975544 6.949688 2.530016 5.200089 36 H 4.788837 3.939989 5.470881 3.111017 5.151858 37 H 3.828915 4.642531 7.093873 3.847498 5.928563 38 H 5.213375 4.583195 6.353561 0.972417 2.490306 39 H 6.455407 4.491476 4.493675 2.327223 3.854543 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398395 42 H 5.817870 3.137362 5.825335 4.845619 2.128278 43 H 2.453021 6.812872 11.102318 6.152056 6.678618 44 H 8.044405 6.180011 6.756037 4.636191 3.129739 45 H 4.441316 8.713341 12.665432 7.041085 8.074484 46 H 4.896153 7.381599 10.107001 3.877525 5.882128 47 H 6.782588 10.856074 14.515832 8.491317 9.721746 48 H 7.107833 9.839714 12.362698 6.143001 8.014959 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687296 12.755720 0.000000 10 C 3.201412 2.981322 4.423667 10.328553 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544988 2.429677 3.603195 10.341662 1.548958 13 C 4.650865 3.361916 4.202151 11.775639 1.536026 14 C 3.033657 5.406667 6.925834 10.124829 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508607 4.201118 4.381874 12.881046 2.574649 17 C 5.474169 3.649797 4.515842 12.163736 2.547977 18 C 1.379111 6.024209 7.797121 6.865033 4.409205 19 C 6.841470 5.096212 4.853250 14.179848 3.864428 20 C 6.813715 4.639383 4.973793 13.520316 3.842252 21 C 6.043855 2.199906 1.323092 12.288183 3.533512 22 C 2.313861 6.500653 7.980028 7.767280 4.790544 23 C 7.379793 5.254231 5.111413 14.446206 4.328699 24 C 2.457585 6.733436 8.662266 5.389544 5.512616 25 C 6.438303 1.321959 1.355228 11.791832 4.084917 26 C 3.735692 7.968348 9.812835 4.831761 6.815852 27 C 2.839503 6.454600 8.557781 4.833002 5.541309 28 C 4.873152 8.813185 10.737655 3.509158 7.908022 29 C 4.222192 7.466573 9.599659 3.510363 6.834902 30 C 5.068685 8.590545 10.641477 2.595248 7.917378 31 C 6.469992 9.720525 11.787132 1.159870 9.238569 32 H 3.327667 4.962015 5.977793 10.939023 2.141143 33 H 2.956127 2.719296 4.199482 9.354061 2.163951 34 H 3.981886 3.304716 3.917248 10.983728 2.197569 35 H 2.805752 5.332639 7.109194 9.341767 2.828502 36 H 4.067415 5.511459 6.830732 11.087166 2.770798 37 H 3.275189 6.411638 7.883458 10.193542 3.500324 38 H 3.766398 1.995262 4.085607 9.642683 1.934788 39 H 5.244085 3.549119 4.836476 11.459459 2.711753 40 H 7.577360 5.917053 5.377185 15.022870 4.726189 41 H 7.553295 5.225408 5.579004 13.927123 4.711021 42 H 6.368410 3.227687 2.152230 12.883735 3.923942 43 H 3.356289 7.348496 8.726859 7.732306 5.806787 44 H 7.160891 2.101082 2.149991 11.991511 4.924087 45 H 4.091006 8.426224 10.123742 5.633804 7.124234 46 H 2.469238 5.640004 7.810011 5.651286 4.737335 47 H 5.836278 9.794339 11.659165 3.490955 8.896548 48 H 4.854575 7.550451 9.738280 3.492780 7.147274 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491899 17 C 3.563906 3.640745 1.394828 3.624656 4.910494 18 C 3.672389 4.405040 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831144 20 C 4.741686 4.800299 2.438388 4.687043 6.166242 21 C 4.828877 2.528658 3.455450 6.032660 5.411100 22 C 3.915542 4.546479 6.180027 4.770693 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528077 24 C 4.939853 5.514879 7.018395 5.351131 3.585405 25 C 5.612360 3.474526 4.081989 6.530924 6.171122 26 C 6.159704 6.694677 8.324104 6.587903 4.722648 27 C 5.222597 5.699487 7.004513 5.437897 4.124357 28 C 7.352877 7.806956 9.420984 7.672585 5.972200 29 C 6.583866 6.968990 8.272484 6.705587 5.509123 30 C 7.536221 7.927378 9.399583 7.724842 6.301896 31 C 8.916898 9.250575 10.701075 9.038752 7.719117 32 H 1.093512 2.822676 2.633239 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864449 4.224428 3.066530 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753987 39 H 3.749004 3.882320 2.129819 3.624622 4.935215 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621924 5.709016 3.422469 5.387524 7.021650 42 H 4.986069 2.864563 3.751027 6.271495 5.564686 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339190 6.913938 8.605734 6.862282 4.846734 46 H 4.577660 5.051715 6.142380 4.721064 3.722657 47 H 8.289017 8.733363 10.412804 8.629338 6.866485 48 H 7.050425 7.368129 8.507800 7.059171 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794996 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505455 4.151534 6.832452 4.226507 4.784604 22 C 6.653275 7.278619 1.367481 8.008331 8.548314 23 C 2.365040 2.384272 8.633719 1.386027 1.385010 24 C 7.897805 7.767525 1.475717 9.251499 9.140419 25 C 4.677908 4.178468 7.308243 5.290153 4.840818 26 C 9.121718 9.132129 2.510230 10.487126 10.499420 27 C 8.069253 7.525557 2.483456 9.376073 8.903922 28 C 10.310135 10.120150 3.780601 11.668336 11.500412 29 C 9.387505 8.690663 3.763104 10.676168 10.057461 30 C 10.430791 9.924645 4.269820 11.755857 11.302142 31 C 11.778246 11.143847 5.705174 13.088333 12.510929 32 H 2.753041 3.846047 4.310334 3.981409 4.815992 33 H 4.137738 4.473029 3.612484 5.461310 5.725211 34 H 2.924305 4.162978 4.688561 4.204473 5.161137 35 H 4.570976 3.833102 4.107388 5.593194 4.990921 36 H 3.385754 3.000762 5.355822 4.171956 3.851593 37 H 4.564673 4.627189 4.322436 5.532258 5.581765 38 H 3.997829 2.877101 4.909816 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405899 4.636696 7.082449 4.054141 5.150417 43 H 7.570228 8.315717 2.212042 8.914957 9.572483 44 H 5.562483 4.717730 8.035620 6.057847 5.271272 45 H 9.260549 9.533792 2.740514 10.626435 10.873820 46 H 7.291194 6.553956 2.671806 8.555924 7.924033 47 H 11.250142 11.155543 4.655327 12.615966 12.533510 48 H 9.712326 8.761005 4.630356 10.947198 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794157 8.841908 0.000000 24 C 7.834508 2.538385 9.781425 0.000000 25 C 2.090525 7.713346 5.337667 8.010220 0.000000 26 C 8.959534 3.032862 11.088843 1.400356 9.212495 27 C 7.902131 3.763364 9.718279 1.400137 7.715892 28 C 9.988517 4.412963 12.186724 2.421563 10.029706 29 C 9.048549 4.946549 10.948247 2.421653 8.669344 30 C 10.029723 5.208996 12.124598 2.794298 9.784484 31 C 11.260946 6.620428 13.396124 4.229675 10.863985 32 H 4.832237 4.221902 4.843599 5.693701 5.970236 33 H 3.240224 3.838550 6.111543 4.607147 3.883935 34 H 2.645197 4.510089 5.149839 5.945716 4.135851 35 H 6.341661 4.878599 5.739964 4.914661 6.512260 36 H 6.020828 5.792180 4.341066 6.411269 6.495006 37 H 6.910524 4.658429 5.957320 5.393469 7.551775 38 H 3.706802 5.654400 5.090491 5.583101 3.187846 39 H 4.603493 7.258904 3.369686 7.386743 4.193927 40 H 4.714020 8.513584 2.161183 9.971233 6.017741 41 H 5.591636 9.418317 2.143918 9.810257 5.318387 42 H 1.080340 6.927806 4.875600 8.203939 3.149902 43 H 7.620462 1.079855 9.811901 2.943064 8.517495 44 H 3.134654 8.551727 5.900659 8.601809 1.080361 45 H 9.176199 2.746011 11.343089 2.161945 9.653940 46 H 7.212811 4.024191 8.803118 2.146125 6.907849 47 H 10.888809 5.076797 13.182738 3.404427 10.992156 48 H 9.315796 5.884819 11.089135 3.404744 8.698398 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454575 1.435378 32 H 6.804705 6.146850 8.074007 7.525292 8.390099 33 H 5.748091 4.814996 6.820961 6.052634 6.952390 34 H 7.012024 6.349725 8.218307 7.659148 8.504233 35 H 6.209161 4.755863 7.159607 5.936237 7.043514 36 H 7.668905 6.417802 8.736811 7.656017 8.732627 37 H 6.493893 5.651937 7.607633 6.898575 7.785602 38 H 6.942361 5.169701 7.782338 6.244717 7.480568 39 H 8.779721 6.966941 9.660039 8.039434 9.332346 40 H 11.148916 10.203322 12.378841 11.530644 12.554983 41 H 11.191966 9.446554 12.120303 10.521560 11.816798 42 H 9.260717 8.437836 10.372128 9.642095 10.546218 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807639 8.157083 10.517480 8.991264 10.145418 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266289 3.314919 0.000000 34 H 9.868267 2.595271 1.778606 0.000000 35 H 8.292825 3.058508 4.276899 4.727827 0.000000 36 H 10.020031 2.493837 4.742108 4.532874 1.776047 37 H 9.104516 2.475474 4.896660 4.856703 1.774496 38 H 8.646918 4.034884 2.568282 3.478300 3.477090 39 H 10.482642 4.300051 4.508521 4.619382 3.513597 40 H 13.914139 4.513234 6.141344 4.679420 6.470439 41 H 12.962092 5.791031 6.572843 6.161512 5.545210 42 H 11.825827 4.755010 3.634098 2.541516 6.740112 43 H 6.624513 5.157613 4.669507 5.284457 5.936718 44 H 11.129575 6.907429 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005112 7.066097 6.642499 46 H 4.598456 5.585196 4.269191 5.814556 3.952214 47 H 2.675066 8.948871 7.736506 9.076949 8.160359 48 H 2.675715 8.056732 6.502777 8.162272 6.180795 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139674 4.681535 2.399556 0.000000 40 H 4.982737 6.188879 6.023454 4.948185 0.000000 41 H 4.513159 6.280404 4.739074 2.495002 4.297511 42 H 6.247155 7.042435 4.523535 5.259580 4.309745 43 H 6.831114 5.625383 6.642802 8.316917 9.352784 44 H 7.182426 8.308150 3.712038 4.569614 6.816135 45 H 7.950349 6.657751 7.495644 9.291907 11.200525 46 H 5.623840 5.094825 4.210661 5.939490 9.435422 47 H 9.705743 8.494642 8.828929 10.721141 13.289283 48 H 7.925072 7.345206 6.299316 8.004439 11.858917 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358836 0.000000 45 H 11.635803 9.355331 2.296816 10.330717 0.000000 46 H 8.422868 7.817657 4.765049 7.319259 4.294303 47 H 13.173598 11.225881 4.717134 11.490014 2.455647 48 H 10.456945 10.003075 6.316379 8.897063 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194936173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773606080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3303 2949. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000307 -0.000002960 -0.000002130 2 9 0.000000265 -0.000001973 -0.000000419 3 9 -0.000000475 0.000001675 0.000000177 4 8 -0.000000339 0.000001478 0.000000329 5 7 -0.000000308 -0.000000652 0.000002809 6 7 -0.000000100 -0.000000441 -0.000001180 7 7 0.000000216 0.000000429 0.000003260 8 7 0.000000238 -0.000000851 0.000004787 9 7 -0.000000451 0.000001717 -0.000000226 10 6 0.000000025 0.000000072 0.000000359 11 6 0.000000112 -0.000000288 -0.000001478 12 6 0.000000243 -0.000001178 0.000001038 13 6 -0.000000181 0.000000561 0.000000007 14 6 -0.000000214 0.000000950 -0.000002768 15 6 0.000000235 -0.000001029 -0.000001602 16 6 0.000000348 -0.000000508 0.000000049 17 6 -0.000000323 0.000002132 0.000000422 18 6 0.000000157 -0.000001146 -0.000001468 19 6 -0.000000288 -0.000000163 -0.000000315 20 6 -0.000000412 0.000002396 0.000000450 21 6 0.000000447 -0.000001494 0.000003627 22 6 0.000000547 -0.000002883 -0.000001743 23 6 0.000000177 0.000001298 0.000000398 24 6 0.000000153 -0.000000752 -0.000001244 25 6 -0.000000030 0.000000406 0.000005057 26 6 0.000000262 -0.000001429 -0.000001717 27 6 -0.000000193 0.000000871 -0.000000683 28 6 -0.000000081 -0.000000907 -0.000001377 29 6 -0.000000091 0.000001365 -0.000000208 30 6 -0.000000082 0.000000651 -0.000000852 31 6 0.000000002 0.000001276 -0.000000516 32 1 0.000000237 -0.000001307 -0.000001875 33 1 0.000000225 -0.000001240 0.000001427 34 1 0.000000276 -0.000002224 0.000000867 35 1 -0.000000346 0.000001863 -0.000002297 36 1 -0.000000298 0.000001500 -0.000002689 37 1 -0.000000150 0.000000597 -0.000003876 38 1 -0.000000118 0.000001663 0.000001627 39 1 -0.000000378 0.000002918 0.000000649 40 1 0.000000231 -0.000001086 -0.000000244 41 1 -0.000000563 0.000003618 0.000000705 42 1 0.000000306 -0.000002413 0.000003169 43 1 0.000000596 -0.000003760 -0.000001958 44 1 -0.000000143 0.000001370 0.000005623 45 1 0.000000355 -0.000002612 -0.000002073 46 1 -0.000000224 0.000001423 -0.000000342 47 1 0.000000230 -0.000001500 -0.000001647 48 1 -0.000000403 0.000002566 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000065 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -1.64D-11 DEPred=-1.84D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00204 0.00293 0.00346 0.00479 0.00605 Eigenvalues --- 0.00858 0.01005 0.01199 0.01499 0.01551 Eigenvalues --- 0.01734 0.01865 0.01961 0.02093 0.02103 Eigenvalues --- 0.02151 0.02167 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02223 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02309 0.02324 0.02476 Eigenvalues --- 0.02520 0.02731 0.02838 0.03648 0.03917 Eigenvalues --- 0.04952 0.05189 0.05317 0.05552 0.05619 Eigenvalues --- 0.05690 0.05939 0.06500 0.06522 0.06857 Eigenvalues --- 0.07801 0.08274 0.08422 0.09323 0.12395 Eigenvalues --- 0.14415 0.15126 0.15364 0.15915 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16079 0.16170 0.16357 0.17081 Eigenvalues --- 0.17597 0.19526 0.20466 0.21974 0.22098 Eigenvalues --- 0.22776 0.23053 0.23292 0.24002 0.24033 Eigenvalues --- 0.24274 0.24765 0.24839 0.24991 0.25167 Eigenvalues --- 0.25403 0.25877 0.26236 0.26701 0.27420 Eigenvalues --- 0.28696 0.29219 0.29776 0.30712 0.32051 Eigenvalues --- 0.32597 0.32793 0.33367 0.34512 0.34551 Eigenvalues --- 0.34619 0.34698 0.34862 0.34902 0.35088 Eigenvalues --- 0.35483 0.35489 0.35510 0.35639 0.35667 Eigenvalues --- 0.35723 0.35739 0.36004 0.36060 0.36261 Eigenvalues --- 0.36368 0.40200 0.41702 0.42065 0.42684 Eigenvalues --- 0.43056 0.43503 0.44518 0.45919 0.46459 Eigenvalues --- 0.46741 0.46962 0.47417 0.47783 0.47814 Eigenvalues --- 0.48112 0.48978 0.49535 0.50051 0.51949 Eigenvalues --- 0.52316 0.53530 0.54945 0.56459 0.61189 Eigenvalues --- 0.64170 0.65415 1.28246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.15312701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03724648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 0.00000 0.00000 0.00000 0.00000 1.05639 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 -0.00000 0.00000 0.00001 0.00001 1.97101 D14 -2.22667 0.00000 0.00000 0.00001 0.00001 -2.22666 D15 -0.16274 0.00000 0.00000 0.00001 0.00001 -0.16274 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02844 0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00001 -0.00001 0.11917 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 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-3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.754117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707117 2.595520 2 9 0 -3.549905 -0.986256 1.770199 3 9 0 -6.992731 -0.953907 -1.394686 4 8 0 -0.814903 0.232487 -1.269214 5 7 0 -2.113611 2.018081 0.699677 6 7 0 1.554234 -1.055081 0.250581 7 7 0 -1.845305 2.724891 -0.422789 8 7 0 -3.653262 3.571431 0.626074 9 7 0 8.627952 0.999000 -1.668093 10 6 0 -1.513030 -0.224056 -0.137165 11 6 0 -0.879500 -1.583704 0.285859 12 6 0 -1.361791 0.816089 1.000593 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817885 -2.562551 -0.891198 15 6 0 0.487908 -1.412392 0.896636 16 6 0 -3.943215 -0.798716 0.489562 17 6 0 -3.470734 -0.253377 -1.767725 18 6 0 2.656783 -0.986622 1.076199 19 6 0 -5.286717 -0.979871 0.211882 20 6 0 -4.810251 -0.424936 -2.099533 21 6 0 -3.197510 2.528917 1.301370 22 6 0 2.414572 -1.304190 2.384056 23 6 0 -5.696304 -0.785233 -1.097860 24 6 0 3.951401 -0.574438 0.500170 25 6 0 -2.795528 3.643939 -0.420672 26 6 0 5.149796 -0.724817 1.208853 27 6 0 3.986537 -0.017657 -0.784021 28 6 0 6.354431 -0.319832 0.656985 29 6 0 5.185964 0.388811 -1.347100 30 6 0 6.375614 0.240336 -0.625636 31 6 0 7.621259 0.659694 -1.202540 32 1 0 -1.532485 -2.000848 1.057461 33 1 0 -0.306865 1.078883 1.099848 34 1 0 -1.726902 0.428186 1.950451 35 1 0 -0.157113 -2.177652 -1.668628 36 1 0 -1.813182 -2.713643 -1.315798 37 1 0 -0.436474 -3.528702 -0.552627 38 1 0 -1.008380 1.180257 -1.368686 39 1 0 -2.756865 0.021762 -2.534257 40 1 0 -5.984099 -1.260595 0.990661 41 1 0 -5.164517 -0.283298 -3.113213 42 1 0 -3.605939 2.119110 2.213719 43 1 0 3.099178 -1.311048 3.219134 44 1 0 -2.864398 4.390472 -1.198570 45 1 0 5.150999 -1.172877 2.196297 46 1 0 3.059632 0.093921 -1.333923 47 1 0 7.278044 -0.440951 1.211330 48 1 0 5.205166 0.821647 -2.340833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602031 4.266568 6.291966 0.000000 5 N 5.072397 3.497856 6.084808 2.958297 0.000000 6 N 2.560200 5.325994 8.704467 3.095225 4.806152 7 N 5.961605 4.635458 6.401104 2.826701 1.353329 8 N 7.156749 4.700236 5.976137 4.774614 2.188342 9 N 9.349087 12.808719 15.744660 9.482307 11.046539 10 C 3.851481 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662315 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921585 4.126945 6.400778 2.820487 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617925 18 C 2.534771 6.245367 9.960897 4.363461 5.650369 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590836 21 C 5.939785 3.563765 5.813991 4.190264 1.340830 22 C 1.715963 6.004406 10.143911 5.112462 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891360 24 C 3.982237 7.619197 11.113438 5.147766 6.598888 25 C 7.097415 5.177616 6.301223 4.034960 2.088925 26 C 4.707195 8.721712 12.420623 6.529539 7.780735 27 C 4.968483 8.016245 11.036023 4.832371 6.599803 28 C 6.081088 9.988955 13.518807 7.444101 8.784952 29 C 6.286966 9.376768 12.252583 6.003408 7.754200 30 C 6.760403 10.283992 13.443598 7.219265 8.774040 31 C 8.191661 11.676525 14.704058 8.447235 10.011560 32 H 2.776255 2.367990 6.076462 3.303956 4.076457 33 H 3.337233 3.902753 7.419956 2.566504 2.075226 34 H 3.340739 2.314406 6.389764 3.352057 2.059550 35 H 4.386973 4.975540 6.949696 2.530018 5.200089 36 H 4.788840 3.939981 5.470888 3.111015 5.151855 37 H 3.828924 4.642521 7.093880 3.847500 5.928563 38 H 5.213366 4.583200 6.353565 0.972417 2.490303 39 H 6.455407 4.491476 4.493675 2.327221 3.854529 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398380 42 H 5.817869 3.137379 5.825323 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152056 6.678617 44 H 8.044395 6.180025 6.756033 4.636190 3.129738 45 H 4.441314 8.713329 12.665436 7.041079 8.074443 46 H 4.896158 7.381622 10.107010 3.877552 5.882207 47 H 6.782586 10.856066 14.515835 8.491313 9.721718 48 H 7.107836 9.839734 12.362705 6.143021 8.015027 6 7 8 9 10 6 N 0.000000 7 N 5.128205 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611704 10.687310 12.755736 0.000000 10 C 3.201415 2.981322 4.423669 10.328559 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341677 1.548958 13 C 4.650869 3.361916 4.202153 11.775644 1.536027 14 C 3.033657 5.406667 6.925836 10.124823 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201121 4.381883 12.881051 2.574649 17 C 5.474175 3.649788 4.515833 12.163740 2.547977 18 C 1.379111 6.024209 7.797123 6.865034 4.409207 19 C 6.841474 5.096213 4.853254 14.179853 3.864428 20 C 6.813721 4.639374 4.973782 13.520319 3.842252 21 C 6.043862 2.199907 1.323091 12.288202 3.533514 22 C 2.313861 6.500648 7.980024 7.767283 4.790543 23 C 7.379798 5.254226 5.111408 14.446209 4.328699 24 C 2.457585 6.733441 8.662273 5.389545 5.512619 25 C 6.438307 1.321959 1.355227 11.791846 4.084919 26 C 3.735697 7.968324 9.812809 4.831762 6.815848 27 C 2.839498 6.454645 8.557830 4.833001 5.541324 28 C 4.873156 8.813167 10.737634 3.509160 7.908021 29 C 4.222189 7.466617 9.599708 3.510362 6.834916 30 C 5.068686 8.590558 10.641491 2.595248 7.917385 31 C 6.469993 9.720539 11.787148 1.159870 9.238576 32 H 3.327666 4.962016 5.977799 10.939022 2.141144 33 H 2.956137 2.719295 4.199480 9.354081 2.163952 34 H 3.981896 3.304716 3.917248 10.983747 2.197568 35 H 2.805750 5.332639 7.109196 9.341760 2.828503 36 H 4.067414 5.511456 6.830733 11.087160 2.770795 37 H 3.275189 6.411637 7.883461 10.193536 3.500324 38 H 3.766398 1.995259 4.085606 9.642686 1.934789 39 H 5.244090 3.549105 4.836462 11.459462 2.711752 40 H 7.577362 5.917056 5.377193 15.022875 4.726188 41 H 7.553302 5.225395 5.578987 13.927126 4.711021 42 H 6.368421 3.227689 2.152229 12.883757 3.923946 43 H 3.356289 7.348491 8.726855 7.732312 5.806786 44 H 7.160893 2.101082 2.149990 11.991523 4.924088 45 H 4.091015 8.426178 10.123688 5.633805 7.124226 46 H 2.469228 5.640087 7.810096 5.651285 4.737360 47 H 5.836283 9.794304 11.659124 3.490958 8.896543 48 H 4.854569 7.550521 9.738357 3.492778 7.147294 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845165 4.491899 17 C 3.563912 3.640739 1.394828 3.624664 4.910498 18 C 3.672389 4.405045 5.888329 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831146 20 C 4.741692 4.800292 2.438388 4.687052 6.166246 21 C 4.828880 2.528658 3.455451 6.032662 5.411103 22 C 3.915542 4.546479 6.180028 4.770696 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514888 7.018399 5.351130 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159710 6.694665 8.324103 6.587921 4.722652 27 C 5.222592 5.699526 7.004524 5.437872 4.124354 28 C 7.352881 7.806949 9.420985 7.672599 5.972203 29 C 6.583862 6.969026 8.272495 6.705565 5.509122 30 C 7.536221 7.927393 9.399589 7.724839 6.301897 31 C 8.916898 9.250591 10.701081 9.038747 7.719118 32 H 1.093512 2.822677 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864443 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749010 3.882313 2.129819 3.624632 4.935218 40 H 5.163145 5.067390 3.424257 5.650331 6.474470 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986075 2.864566 3.751028 6.271499 5.564692 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021473 45 H 6.339201 6.913908 8.605730 6.862317 4.846741 46 H 4.577651 5.051779 6.142398 4.721016 3.722652 47 H 8.289023 8.733344 10.412801 8.629362 6.866489 48 H 7.050418 7.368180 8.507815 7.059135 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505460 4.151525 6.832457 4.226507 4.784592 22 C 6.653274 7.278621 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767529 1.475717 9.251503 9.140424 25 C 4.677916 4.178460 7.308243 5.290157 4.840809 26 C 9.121715 9.132131 2.510230 10.487126 10.499424 27 C 8.069265 7.525565 2.483457 9.376083 8.903928 28 C 10.310134 10.120153 3.780601 11.668337 11.500415 29 C 9.387516 8.690671 3.763105 10.676178 10.057468 30 C 10.430797 9.924651 4.269822 11.755863 11.302148 31 C 11.778252 11.143852 5.705176 13.088339 12.510934 32 H 2.753043 3.846055 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612489 5.461308 5.725207 34 H 2.924299 4.162969 4.688571 4.204465 5.161127 35 H 4.570975 3.833111 4.107388 5.593196 4.990931 36 H 3.385750 3.000770 5.355823 4.171956 3.851603 37 H 4.564670 4.627197 4.322440 5.532257 5.581775 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405904 4.636687 7.082458 4.054140 5.150405 43 H 7.570227 8.315718 2.212043 8.914958 9.572485 44 H 5.562491 4.717723 8.035618 6.057853 5.271264 45 H 9.260543 9.533794 2.740515 10.626432 10.873825 46 H 7.291211 6.553967 2.671807 8.555939 7.924042 47 H 11.250137 11.155545 4.655327 12.615964 12.533513 48 H 9.712342 8.761014 4.630357 10.947211 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834517 2.538387 9.781429 0.000000 25 C 2.090524 7.713340 5.337663 8.010224 0.000000 26 C 8.959513 3.032858 11.088845 1.400356 9.212467 27 C 7.902179 3.763369 9.718286 1.400137 7.715939 28 C 9.988502 4.412961 12.186726 2.421563 10.029684 29 C 9.048596 4.946554 10.948254 2.421653 8.669391 30 C 10.029739 5.208998 12.124604 2.794299 9.784497 31 C 11.260964 6.620430 13.396129 4.229676 10.863999 32 H 4.832243 4.221901 4.843606 5.693701 5.970240 33 H 3.240222 3.838547 6.111539 4.607158 3.883933 34 H 2.645197 4.510094 5.149829 5.945729 4.135850 35 H 6.341664 4.878600 5.739970 4.914658 6.512261 36 H 6.020828 5.792182 4.341071 6.411268 6.495006 37 H 6.910527 4.658436 5.957325 5.393469 7.551776 38 H 3.706801 5.654392 5.090494 5.583100 3.187845 39 H 4.603481 7.258906 3.369686 7.386747 4.193913 40 H 4.714024 8.513584 2.161183 9.971236 6.017748 41 H 5.591620 9.418321 2.143918 9.810263 5.318372 42 H 1.080340 6.927810 4.875591 8.203952 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517490 44 H 3.134654 8.551720 5.900657 8.601811 1.080361 45 H 9.176152 2.746002 11.343091 2.161946 9.653886 46 H 7.212892 4.024200 8.803128 2.146125 6.907934 47 H 10.888776 5.076793 13.182739 3.404427 10.992115 48 H 9.315867 5.884826 11.089143 3.404744 8.698474 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748075 4.815046 6.820952 6.052679 6.952409 34 H 7.012016 6.349764 8.218304 7.659185 8.504251 35 H 6.209179 4.755832 7.159620 5.936210 7.043509 36 H 7.668922 6.417778 8.736824 7.655995 8.732623 37 H 6.493921 5.651903 7.607654 6.898545 7.785598 38 H 6.942345 5.169723 7.782325 6.244738 7.480571 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148914 10.203331 12.378840 11.530654 12.554988 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260701 8.437885 10.372118 9.642143 10.546238 43 H 2.930859 4.299478 4.259553 5.300443 5.284324 44 H 9.807608 8.157130 10.517454 8.991311 10.145428 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266308 3.314918 0.000000 34 H 9.868286 2.595271 1.778606 0.000000 35 H 8.292818 3.058508 4.276904 4.727829 0.000000 36 H 10.020025 2.493837 4.742108 4.532870 1.776047 37 H 9.104511 2.475472 4.896664 4.856704 1.774496 38 H 8.646922 4.034886 2.568280 3.478298 3.477093 39 H 10.482646 4.300058 4.508517 4.619374 3.513609 40 H 13.914144 4.513236 6.141341 4.679412 6.470439 41 H 12.962097 5.791041 6.572838 6.161501 5.545223 42 H 11.825848 4.755018 3.634098 2.541518 6.740117 43 H 6.624518 5.157611 4.669504 5.284462 5.936720 44 H 11.129587 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005072 7.066071 6.642534 46 H 4.598456 5.585187 4.269273 5.814616 3.952154 47 H 2.675067 8.948876 7.736483 9.076935 8.160382 48 H 2.675714 8.056725 6.502841 8.162322 6.180751 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813245 0.000000 39 H 3.139685 4.681546 2.399555 0.000000 40 H 4.982735 6.188876 6.023459 4.948185 0.000000 41 H 4.513172 6.280417 4.739076 2.495003 4.297512 42 H 6.247156 7.042440 4.523536 5.259569 4.309747 43 H 6.831117 5.625390 6.642795 8.316918 9.352783 44 H 7.182426 8.308151 3.712037 4.569600 6.816144 45 H 7.950383 6.657804 7.495618 9.291911 11.200520 46 H 5.623795 5.094761 4.210707 5.939499 9.435437 47 H 9.705766 8.494678 8.828908 10.721143 13.289279 48 H 7.925035 7.345157 6.299351 8.004446 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461526 7.598384 0.000000 44 H 5.549822 4.165655 9.358828 0.000000 45 H 11.635811 9.355289 2.296792 10.330661 0.000000 46 H 8.422873 7.817736 4.765063 7.319344 4.294304 47 H 13.173604 11.225853 4.717125 11.489969 2.455646 48 H 10.456950 10.003146 6.316392 8.897142 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190751812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769421950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000511 -0.000003019 -0.000001884 2 9 0.000000322 -0.000002023 -0.000000370 3 9 -0.000000198 0.000001655 0.000000250 4 8 -0.000000155 0.000001410 0.000000609 5 7 0.000000355 -0.000000844 0.000002774 6 7 0.000000115 -0.000000275 -0.000001487 7 7 -0.000000191 0.000000494 0.000003724 8 7 0.000000102 -0.000000548 0.000004841 9 7 -0.000000178 0.000001771 -0.000000295 10 6 -0.000000053 0.000000189 -0.000000014 11 6 0.000000002 -0.000000388 -0.000001592 12 6 0.000000186 -0.000001158 0.000001375 13 6 -0.000000037 0.000000519 0.000000250 14 6 -0.000000196 0.000001072 -0.000002598 15 6 0.000000078 -0.000001088 -0.000001604 16 6 -0.000000005 -0.000000521 -0.000000255 17 6 -0.000000302 0.000001997 0.000000404 18 6 0.000000256 -0.000001379 -0.000001457 19 6 0.000000112 -0.000000215 -0.000000009 20 6 -0.000000336 0.000002475 0.000000453 21 6 0.000000227 -0.000001499 0.000003509 22 6 0.000000303 -0.000002732 -0.000001900 23 6 -0.000000311 0.000001330 0.000000191 24 6 0.000000021 -0.000000606 -0.000001268 25 6 0.000000050 0.000000538 0.000004580 26 6 0.000000151 -0.000001507 -0.000001590 27 6 -0.000000081 0.000000757 -0.000000541 28 6 0.000000246 -0.000000843 -0.000001420 29 6 -0.000000325 0.000001485 -0.000000469 30 6 -0.000000141 0.000000534 -0.000000628 31 6 -0.000000270 0.000001225 -0.000000476 32 1 0.000000129 -0.000001170 -0.000001937 33 1 0.000000210 -0.000001292 0.000001380 34 1 0.000000391 -0.000002234 0.000000921 35 1 -0.000000307 0.000001885 -0.000002403 36 1 -0.000000258 0.000001504 -0.000002683 37 1 -0.000000134 0.000000614 -0.000003849 38 1 -0.000000245 0.000001483 0.000001657 39 1 -0.000000493 0.000002893 0.000000593 40 1 0.000000140 -0.000001060 -0.000000295 41 1 -0.000000531 0.000003597 0.000000682 42 1 0.000000490 -0.000002556 0.000003161 43 1 0.000000529 -0.000003751 -0.000001930 44 1 -0.000000156 0.000001393 0.000005636 45 1 0.000000393 -0.000002642 -0.000002177 46 1 -0.000000221 0.000001491 -0.000000321 47 1 0.000000198 -0.000001548 -0.000001695 48 1 -0.000000392 0.000002589 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001548 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 0.000000043 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 4.18D-11 DEPred=-1.75D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00235 0.00299 0.00359 0.00463 0.00607 Eigenvalues --- 0.00857 0.01008 0.01186 0.01498 0.01551 Eigenvalues --- 0.01730 0.01864 0.01960 0.02094 0.02103 Eigenvalues --- 0.02151 0.02167 0.02184 0.02198 0.02208 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02309 0.02324 0.02473 Eigenvalues --- 0.02520 0.02727 0.02836 0.03698 0.03913 Eigenvalues --- 0.04950 0.05162 0.05327 0.05575 0.05619 Eigenvalues --- 0.05691 0.05941 0.06503 0.06527 0.06829 Eigenvalues --- 0.07801 0.08250 0.08334 0.09323 0.12389 Eigenvalues --- 0.14470 0.14829 0.15374 0.15910 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16084 0.16171 0.16351 0.17090 Eigenvalues --- 0.17562 0.19453 0.20460 0.21971 0.22171 Eigenvalues --- 0.22772 0.23132 0.23299 0.23986 0.24057 Eigenvalues --- 0.24275 0.24758 0.24840 0.24992 0.25177 Eigenvalues --- 0.25382 0.25878 0.26239 0.26708 0.27491 Eigenvalues --- 0.28664 0.29277 0.29791 0.30526 0.32032 Eigenvalues --- 0.32589 0.32712 0.33593 0.34513 0.34550 Eigenvalues --- 0.34602 0.34689 0.34750 0.34897 0.35082 Eigenvalues --- 0.35481 0.35490 0.35509 0.35640 0.35658 Eigenvalues --- 0.35718 0.35756 0.36002 0.36055 0.36277 Eigenvalues --- 0.36367 0.40277 0.41599 0.42074 0.42676 Eigenvalues --- 0.42950 0.43499 0.44572 0.45906 0.46520 Eigenvalues --- 0.46757 0.46871 0.47418 0.47774 0.47838 Eigenvalues --- 0.48105 0.49129 0.49534 0.50057 0.51905 Eigenvalues --- 0.52327 0.53525 0.54960 0.56453 0.61208 Eigenvalues --- 0.63979 0.65538 1.28177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.45160286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35466741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 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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=-1.779118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707120 2.595525 2 9 0 -3.549906 -0.986228 1.770207 3 9 0 -6.992729 -0.953921 -1.394682 4 8 0 -0.814900 0.232477 -1.269218 5 7 0 -2.113601 2.018087 0.699666 6 7 0 1.554230 -1.055081 0.250584 7 7 0 -1.845299 2.724890 -0.422806 8 7 0 -3.653255 3.571434 0.626054 9 7 0 8.627945 0.999016 -1.668084 10 6 0 -1.513029 -0.224057 -0.137166 11 6 0 -0.879503 -1.583704 0.285866 12 6 0 -1.361783 0.816095 1.000586 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817890 -2.562558 -0.891184 15 6 0 0.487906 -1.412393 0.896642 16 6 0 -3.943215 -0.798704 0.489567 17 6 0 -3.470732 -0.253395 -1.767727 18 6 0 2.656781 -0.986624 1.076201 19 6 0 -5.286717 -0.979862 0.211888 20 6 0 -4.810248 -0.424958 -2.099534 21 6 0 -3.197501 2.528925 1.301356 22 6 0 2.414572 -1.304192 2.384058 23 6 0 -5.696303 -0.785242 -1.097857 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795523 3.643936 -0.420694 26 6 0 5.149801 -0.724874 1.208830 27 6 0 3.986524 -0.017595 -0.783992 28 6 0 6.354434 -0.319885 0.656962 29 6 0 5.185950 0.388879 -1.347070 30 6 0 6.375608 0.240346 -0.625631 31 6 0 7.621252 0.659708 -1.202533 32 1 0 -1.532490 -2.000840 1.057471 33 1 0 -0.306856 1.078886 1.099834 34 1 0 -1.726890 0.428199 1.950449 35 1 0 -0.157119 -2.177665 -1.668618 36 1 0 -1.813188 -2.713653 -1.315782 37 1 0 -0.436479 -3.528707 -0.552608 38 1 0 -1.008382 1.180245 -1.368699 39 1 0 -2.756862 0.021733 -2.534263 40 1 0 -5.984100 -1.260576 0.990670 41 1 0 -5.164512 -0.283334 -3.113216 42 1 0 -3.605926 2.119122 2.213708 43 1 0 3.099179 -1.311047 3.219135 44 1 0 -2.864395 4.390464 -1.198597 45 1 0 5.151009 -1.172985 2.196250 46 1 0 3.059612 0.094028 -1.333874 47 1 0 7.278054 -0.441049 1.211287 48 1 0 5.205144 0.821763 -2.340783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602035 4.266567 6.291967 0.000000 5 N 5.072404 3.497848 6.084819 2.958298 0.000000 6 N 2.560201 5.325993 8.704462 3.095220 4.806144 7 N 5.961614 4.635449 6.401112 2.826704 1.353329 8 N 7.156757 4.700218 5.976144 4.774615 2.188342 9 N 9.349085 12.808712 15.744655 9.482300 11.046518 10 C 3.851485 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391855 3.829768 12 C 3.662321 2.937442 6.370072 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921581 4.126951 6.400770 2.820486 5.019161 15 C 1.745602 4.153150 7.837108 3.015601 4.309853 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617936 18 C 2.534771 6.245366 9.960892 4.363458 5.650364 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590849 21 C 5.939791 3.563750 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112462 5.863366 23 C 7.495022 3.587925 1.340626 4.989310 4.891369 24 C 3.982236 7.619193 11.113433 5.147761 6.598877 25 C 7.097425 5.177602 6.301228 4.034961 2.088925 26 C 4.707195 8.721717 12.420619 6.529541 7.780751 27 C 4.968480 8.016231 11.036016 4.832355 6.599755 28 C 6.081089 9.988958 13.518802 7.444100 8.784962 29 C 6.286963 9.376753 12.252575 6.003393 7.754152 30 C 6.760401 10.283985 13.443591 7.219257 8.774021 31 C 8.191659 11.676517 14.704052 8.447227 10.011539 32 H 2.776257 2.367994 6.076454 3.303955 4.076455 33 H 3.337244 3.902752 7.419961 2.566500 2.075226 34 H 3.340741 2.314407 6.389775 3.352057 2.059551 35 H 4.386971 4.975544 6.949688 2.530016 5.200089 36 H 4.788836 3.939989 5.470880 3.111018 5.151858 37 H 3.828915 4.642531 7.093873 3.847498 5.928563 38 H 5.213375 4.583195 6.353562 0.972417 2.490306 39 H 6.455407 4.491476 4.493675 2.327223 3.854544 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398395 42 H 5.817870 3.137361 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102318 6.152056 6.678617 44 H 8.044405 6.180011 6.756037 4.636191 3.129739 45 H 4.441316 8.713341 12.665432 7.041084 8.074482 46 H 4.896153 7.381598 10.107000 3.877524 5.882127 47 H 6.782588 10.856073 14.515831 8.491316 9.721743 48 H 7.107833 9.839713 12.362696 6.143000 8.014957 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687292 12.755716 0.000000 10 C 3.201411 2.981322 4.423666 10.328551 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544988 2.429677 3.603195 10.341660 1.548958 13 C 4.650864 3.361917 4.202150 11.775638 1.536026 14 C 3.033658 5.406668 6.925833 10.124830 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508607 4.201118 4.381873 12.881045 2.574649 17 C 5.474169 3.649798 4.515841 12.163735 2.547977 18 C 1.379111 6.024208 7.797120 6.865033 4.409204 19 C 6.841470 5.096212 4.853249 14.179847 3.864428 20 C 6.813714 4.639384 4.973792 13.520314 3.842252 21 C 6.043854 2.199906 1.323092 12.288180 3.533511 22 C 2.313861 6.500653 7.980028 7.767280 4.790544 23 C 7.379793 5.254232 5.111412 14.446204 4.328699 24 C 2.457585 6.733434 8.662265 5.389544 5.512615 25 C 6.438302 1.321959 1.355228 11.791828 4.084917 26 C 3.735692 7.968345 9.812833 4.831761 6.815851 27 C 2.839503 6.454598 8.557779 4.833002 5.541308 28 C 4.873152 8.813182 10.737652 3.509158 7.908021 29 C 4.222192 7.466570 9.599657 3.510363 6.834901 30 C 5.068685 8.590542 10.641474 2.595248 7.917377 31 C 6.469992 9.720521 11.787128 1.159870 9.238568 32 H 3.327668 4.962015 5.977792 10.939024 2.141143 33 H 2.956126 2.719295 4.199483 9.354059 2.163951 34 H 3.981885 3.304716 3.917248 10.983725 2.197569 35 H 2.805752 5.332639 7.109193 9.341769 2.828501 36 H 4.067415 5.511460 6.830732 11.087167 2.770798 37 H 3.275189 6.411638 7.883457 10.193544 3.500324 38 H 3.766397 1.995263 4.085606 9.642680 1.934788 39 H 5.244084 3.549120 4.836476 11.459458 2.711753 40 H 7.577360 5.917054 5.377183 15.022869 4.726189 41 H 7.553294 5.225409 5.579003 13.927121 4.711021 42 H 6.368410 3.227687 2.152230 12.883732 3.923941 43 H 3.356289 7.348495 8.726859 7.732306 5.806786 44 H 7.160890 2.101082 2.149991 11.991506 4.924086 45 H 4.091007 8.426222 10.123740 5.633804 7.124233 46 H 2.469237 5.640003 7.810010 5.651286 4.737334 47 H 5.836278 9.794335 11.659162 3.490955 8.896547 48 H 4.854575 7.550449 9.738277 3.492780 7.147273 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491899 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405039 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831144 20 C 4.741685 4.800299 2.438388 4.687043 6.166242 21 C 4.828877 2.528658 3.455449 6.032660 5.411100 22 C 3.915542 4.546479 6.180027 4.770693 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528077 24 C 4.939853 5.514878 7.018395 5.351131 3.585405 25 C 5.612359 3.474526 4.081988 6.530924 6.171122 26 C 6.159705 6.694675 8.324103 6.587904 4.722648 27 C 5.222597 5.699486 7.004512 5.437897 4.124357 28 C 7.352877 7.806954 9.420984 7.672586 5.972200 29 C 6.583865 6.968989 8.272483 6.705588 5.509123 30 C 7.536221 7.927376 9.399582 7.724843 6.301896 31 C 8.916898 9.250573 10.701074 9.038753 7.719117 32 H 1.093512 2.822676 2.633239 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864449 4.224428 3.066530 35 H 2.166711 4.187895 3.544123 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715574 3.777947 3.753987 39 H 3.749004 3.882320 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650332 6.474469 41 H 5.621923 5.709016 3.422469 5.387524 7.021650 42 H 4.986068 2.864563 3.751025 6.271493 5.564685 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862283 4.846734 46 H 4.577660 5.051714 6.142379 4.721064 3.722657 47 H 8.289017 8.733361 10.412803 8.629340 6.866486 48 H 7.050425 7.368128 8.507799 7.059172 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794995 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505454 4.151533 6.832452 4.226506 4.784603 22 C 6.653275 7.278618 1.367481 8.008331 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897804 7.767524 1.475717 9.251499 9.140419 25 C 4.677908 4.178468 7.308242 5.290153 4.840818 26 C 9.121717 9.132128 2.510230 10.487126 10.499419 27 C 8.069253 7.525556 2.483456 9.376072 8.903921 28 C 10.310134 10.120149 3.780601 11.668336 11.500411 29 C 9.387504 8.690662 3.763104 10.676167 10.057460 30 C 10.430791 9.924644 4.269820 11.755857 11.302141 31 C 11.778245 11.143846 5.705174 13.088332 12.510928 32 H 2.753041 3.846047 4.310334 3.981409 4.815992 33 H 4.137739 4.473029 3.612483 5.461310 5.725212 34 H 2.924306 4.162978 4.688561 4.204474 5.161137 35 H 4.570976 3.833101 4.107388 5.593193 4.990920 36 H 3.385754 3.000762 5.355822 4.171955 3.851593 37 H 4.564673 4.627188 4.322437 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405897 4.636694 7.082449 4.054139 5.150416 43 H 7.570228 8.315716 2.212042 8.914958 9.572483 44 H 5.562483 4.717730 8.035619 6.057847 5.271273 45 H 9.260549 9.533791 2.740514 10.626435 10.873820 46 H 7.291193 6.553955 2.671806 8.555923 7.924032 47 H 11.250141 11.155543 4.655327 12.615966 12.533509 48 H 9.712325 8.761003 4.630356 10.947197 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834507 2.538385 9.781424 0.000000 25 C 2.090525 7.713345 5.337667 8.010218 0.000000 26 C 8.959532 3.032862 11.088842 1.400356 9.212493 27 C 7.902130 3.763364 9.718278 1.400137 7.715890 28 C 9.988515 4.412962 12.186723 2.421563 10.029703 29 C 9.048547 4.946549 10.948246 2.421653 8.669341 30 C 10.029720 5.208996 12.124597 2.794298 9.784481 31 C 11.260944 6.620427 13.396123 4.229675 10.863981 32 H 4.832236 4.221902 4.843599 5.693701 5.970236 33 H 3.240224 3.838550 6.111543 4.607145 3.883935 34 H 2.645197 4.510089 5.149840 5.945715 4.135851 35 H 6.341660 4.878599 5.739963 4.914661 6.512260 36 H 6.020827 5.792180 4.341065 6.411270 6.495006 37 H 6.910523 4.658429 5.957319 5.393470 7.551775 38 H 3.706801 5.654399 5.090491 5.583099 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714019 8.513584 2.161183 9.971233 6.017741 41 H 5.591635 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203938 3.149902 43 H 7.620462 1.079855 9.811901 2.943064 8.517495 44 H 3.134654 8.551726 5.900659 8.601807 1.080361 45 H 9.176197 2.746011 11.343089 2.161946 9.653937 46 H 7.212810 4.024191 8.803117 2.146125 6.907847 47 H 10.888807 5.076797 13.182737 3.404427 10.992153 48 H 9.315794 5.884819 11.089133 3.404744 8.698395 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525291 8.390099 33 H 5.748089 4.814995 6.820959 6.052632 6.952388 34 H 7.012022 6.349724 8.218305 7.659147 8.504231 35 H 6.209163 4.755864 7.159608 5.936238 7.043515 36 H 7.668906 6.417802 8.736813 7.656018 8.732628 37 H 6.493894 5.651938 7.607634 6.898576 7.785603 38 H 6.942359 5.169699 7.782336 6.244715 7.480566 39 H 8.779720 6.966940 9.660038 8.039433 9.332345 40 H 11.148916 10.203321 12.378840 11.530643 12.554982 41 H 11.191966 9.446553 12.120302 10.521559 11.816797 42 H 9.260716 8.437835 10.372126 9.642093 10.546216 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807636 8.157081 10.517476 8.991261 10.145414 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266286 3.314919 0.000000 34 H 9.868265 2.595271 1.778606 0.000000 35 H 8.292826 3.058508 4.276899 4.727827 0.000000 36 H 10.020032 2.493837 4.742108 4.532874 1.776047 37 H 9.104518 2.475474 4.896660 4.856703 1.774496 38 H 8.646916 4.034884 2.568281 3.478300 3.477090 39 H 10.482641 4.300051 4.508521 4.619383 3.513596 40 H 13.914138 4.513234 6.141344 4.679420 6.470438 41 H 12.962091 5.791031 6.572843 6.161512 5.545209 42 H 11.825824 4.755009 3.634099 2.541516 6.740111 43 H 6.624513 5.157613 4.669506 5.284456 5.936719 44 H 11.129571 6.907429 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005110 7.066095 6.642500 46 H 4.598456 5.585195 4.269190 5.814555 3.952214 47 H 2.675066 8.948872 7.736503 9.076947 8.160360 48 H 2.675715 8.056732 6.502776 8.162270 6.180795 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139674 4.681534 2.399556 0.000000 40 H 4.982736 6.188879 6.023454 4.948185 0.000000 41 H 4.513158 6.280403 4.739074 2.495002 4.297511 42 H 6.247153 7.042434 4.523535 5.259579 4.309743 43 H 6.831114 5.625383 6.642802 8.316917 9.352784 44 H 7.182426 8.308150 3.712038 4.569614 6.816135 45 H 7.950350 6.657753 7.495642 9.291907 11.200525 46 H 5.623840 5.094825 4.210660 5.939489 9.435422 47 H 9.705745 8.494644 8.828927 10.721140 13.289282 48 H 7.925072 7.345207 6.299314 8.004437 11.858916 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358835 0.000000 45 H 11.635802 9.355330 2.296815 10.330715 0.000000 46 H 8.422867 7.817656 4.765049 7.319257 4.294303 47 H 13.173597 11.225879 4.717133 11.490010 2.455647 48 H 10.456943 10.003074 6.316379 8.897060 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195712610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774382481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2284 142. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000287 -0.000002955 -0.000002151 2 9 0.000000257 -0.000001978 -0.000000415 3 9 -0.000000472 0.000001674 0.000000180 4 8 -0.000000320 0.000001479 0.000000340 5 7 -0.000000332 -0.000000650 0.000002790 6 7 -0.000000098 -0.000000452 -0.000001154 7 7 0.000000225 0.000000398 0.000003229 8 7 0.000000255 -0.000000879 0.000004789 9 7 -0.000000477 0.000001710 -0.000000215 10 6 0.000000024 0.000000060 0.000000368 11 6 0.000000116 -0.000000279 -0.000001484 12 6 0.000000256 -0.000001164 0.000001026 13 6 -0.000000194 0.000000576 -0.000000025 14 6 -0.000000211 0.000000932 -0.000002785 15 6 0.000000247 -0.000001020 -0.000001584 16 6 0.000000347 -0.000000509 0.000000077 17 6 -0.000000322 0.000002142 0.000000433 18 6 0.000000124 -0.000001130 -0.000001489 19 6 -0.000000285 -0.000000163 -0.000000314 20 6 -0.000000423 0.000002389 0.000000458 21 6 0.000000461 -0.000001477 0.000003618 22 6 0.000000564 -0.000002895 -0.000001726 23 6 0.000000180 0.000001306 0.000000376 24 6 0.000000173 -0.000000756 -0.000001236 25 6 -0.000000042 0.000000414 0.000005109 26 6 0.000000274 -0.000001416 -0.000001728 27 6 -0.000000198 0.000000879 -0.000000707 28 6 -0.000000115 -0.000000920 -0.000001361 29 6 -0.000000088 0.000001355 -0.000000183 30 6 -0.000000083 0.000000660 -0.000000869 31 6 0.000000041 0.000001284 -0.000000532 32 1 0.000000243 -0.000001310 -0.000001870 33 1 0.000000226 -0.000001240 0.000001431 34 1 0.000000269 -0.000002230 0.000000865 35 1 -0.000000345 0.000001866 -0.000002291 36 1 -0.000000296 0.000001500 -0.000002687 37 1 -0.000000151 0.000000599 -0.000003877 38 1 -0.000000124 0.000001676 0.000001624 39 1 -0.000000378 0.000002912 0.000000651 40 1 0.000000230 -0.000001087 -0.000000244 41 1 -0.000000565 0.000003616 0.000000708 42 1 0.000000296 -0.000002400 0.000003167 43 1 0.000000601 -0.000003761 -0.000001959 44 1 -0.000000142 0.000001370 0.000005620 45 1 0.000000354 -0.000002616 -0.000002070 46 1 -0.000000226 0.000001421 -0.000000338 47 1 0.000000237 -0.000001501 -0.000001649 48 1 -0.000000402 0.000002570 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001550 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 0.000000069 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 1.55D-11 DEPred=-1.78D-11 R=-8.69D-01 Trust test=-8.69D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00205 0.00294 0.00348 0.00479 0.00605 Eigenvalues --- 0.00858 0.01005 0.01200 0.01498 0.01552 Eigenvalues --- 0.01734 0.01865 0.01959 0.02093 0.02103 Eigenvalues --- 0.02151 0.02167 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02311 0.02323 0.02476 Eigenvalues --- 0.02521 0.02730 0.02838 0.03668 0.03919 Eigenvalues --- 0.04953 0.05186 0.05311 0.05551 0.05619 Eigenvalues --- 0.05690 0.05936 0.06500 0.06524 0.06837 Eigenvalues --- 0.07805 0.08277 0.08420 0.09322 0.12396 Eigenvalues --- 0.14405 0.15117 0.15359 0.15916 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16080 0.16170 0.16358 0.17084 Eigenvalues --- 0.17605 0.19514 0.20469 0.21973 0.22101 Eigenvalues --- 0.22777 0.23060 0.23291 0.24007 0.24033 Eigenvalues --- 0.24278 0.24760 0.24840 0.24993 0.25167 Eigenvalues --- 0.25405 0.25878 0.26247 0.26715 0.27422 Eigenvalues --- 0.28693 0.29235 0.29771 0.30708 0.32061 Eigenvalues --- 0.32598 0.32783 0.33388 0.34512 0.34551 Eigenvalues --- 0.34620 0.34697 0.34866 0.34901 0.35087 Eigenvalues --- 0.35483 0.35489 0.35508 0.35639 0.35668 Eigenvalues --- 0.35723 0.35742 0.36004 0.36060 0.36263 Eigenvalues --- 0.36368 0.40201 0.41701 0.42067 0.42686 Eigenvalues --- 0.43054 0.43502 0.44522 0.45919 0.46452 Eigenvalues --- 0.46739 0.46959 0.47426 0.47782 0.47817 Eigenvalues --- 0.48111 0.48977 0.49543 0.50068 0.51947 Eigenvalues --- 0.52319 0.53532 0.54945 0.56455 0.61186 Eigenvalues --- 0.64160 0.65425 1.28243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.47427975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05317611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 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2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.744118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707120 2.595519 2 9 0 -3.549905 -0.986255 1.770200 3 9 0 -6.992732 -0.953906 -1.394685 4 8 0 -0.814903 0.232486 -1.269215 5 7 0 -2.113609 2.018081 0.699676 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845304 2.724890 -0.422791 8 7 0 -3.653258 3.571433 0.626074 9 7 0 8.627950 0.999004 -1.668091 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361790 0.816089 1.000592 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817886 -2.562552 -0.891198 15 6 0 0.487908 -1.412394 0.896636 16 6 0 -3.943215 -0.798716 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986623 1.076199 19 6 0 -5.286717 -0.979869 0.211883 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197507 2.528919 1.301371 22 6 0 2.414572 -1.304192 2.384055 23 6 0 -5.696305 -0.785232 -1.097859 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795526 3.643939 -0.420673 26 6 0 5.149796 -0.724818 1.208853 27 6 0 3.986536 -0.017656 -0.784020 28 6 0 6.354430 -0.319832 0.656985 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375613 0.240338 -0.625635 31 6 0 7.621258 0.659697 -1.202538 32 1 0 -1.532486 -2.000848 1.057461 33 1 0 -0.306864 1.078882 1.099847 34 1 0 -1.726901 0.428186 1.950451 35 1 0 -0.157113 -2.177654 -1.668628 36 1 0 -1.813183 -2.713644 -1.315798 37 1 0 -0.436476 -3.528704 -0.552627 38 1 0 -1.008380 1.180255 -1.368687 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260593 0.990662 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605935 2.119113 2.213719 43 1 0 3.099177 -1.311050 3.219133 44 1 0 -2.864396 4.390472 -1.198572 45 1 0 5.150998 -1.172878 2.196296 46 1 0 3.059631 0.093923 -1.333922 47 1 0 7.278043 -0.440951 1.211331 48 1 0 5.205165 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602032 4.266568 6.291966 0.000000 5 N 5.072398 3.497856 6.084808 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095225 4.806151 7 N 5.961606 4.635457 6.401104 2.826701 1.353329 8 N 7.156750 4.700236 5.976140 4.774615 2.188342 9 N 9.349087 12.808718 15.744660 9.482306 11.046535 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662315 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617925 18 C 2.534771 6.245367 9.960897 4.363461 5.650368 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939786 3.563766 5.813993 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112462 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891360 24 C 3.982237 7.619196 11.113438 5.147766 6.598886 25 C 7.097416 5.177616 6.301224 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780733 27 C 4.968483 8.016244 11.036023 4.832370 6.599800 28 C 6.081088 9.988954 13.518806 7.444100 8.784950 29 C 6.286966 9.376767 12.252582 6.003407 7.754196 30 C 6.760403 10.283991 13.443597 7.219264 8.774037 31 C 8.191661 11.676523 14.704058 8.447234 10.011556 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337234 3.902753 7.419956 2.566504 2.075225 34 H 3.340739 2.314406 6.389764 3.352057 2.059550 35 H 4.386973 4.975540 6.949697 2.530018 5.200089 36 H 4.788840 3.939982 5.470889 3.111015 5.151855 37 H 3.828923 4.642522 7.093880 3.847499 5.928563 38 H 5.213367 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398381 42 H 5.817869 3.137381 5.825326 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152056 6.678617 44 H 8.044396 6.180025 6.756034 4.636190 3.129738 45 H 4.441314 8.713329 12.665436 7.041079 8.074442 46 H 4.896158 7.381621 10.107010 3.877551 5.882204 47 H 6.782586 10.856065 14.515835 8.491313 9.721716 48 H 7.107836 9.839733 12.362705 6.143019 8.015023 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687306 12.755731 0.000000 10 C 3.201415 2.981321 4.423670 10.328558 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544995 2.429676 3.603195 10.341675 1.548958 13 C 4.650868 3.361916 4.202155 11.775643 1.536027 14 C 3.033657 5.406666 6.925837 10.124825 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201121 4.381884 12.881050 2.574649 17 C 5.474175 3.649788 4.515835 12.163740 2.547977 18 C 1.379111 6.024208 7.797121 6.865034 4.409206 19 C 6.841474 5.096212 4.853256 14.179853 3.864428 20 C 6.813720 4.639373 4.973784 13.520319 3.842252 21 C 6.043861 2.199907 1.323091 12.288197 3.533514 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379798 5.254225 5.111410 14.446209 4.328699 24 C 2.457585 6.733439 8.662270 5.389545 5.512619 25 C 6.438306 1.321959 1.355227 11.791842 4.084919 26 C 3.735697 7.968323 9.812806 4.831762 6.815848 27 C 2.839498 6.454643 8.557826 4.833001 5.541323 28 C 4.873156 8.813165 10.737631 3.509160 7.908020 29 C 4.222189 7.466614 9.599704 3.510362 6.834915 30 C 5.068686 8.590555 10.641487 2.595248 7.917384 31 C 6.469993 9.720536 11.787143 1.159870 9.238575 32 H 3.327666 4.962016 5.977800 10.939022 2.141144 33 H 2.956135 2.719295 4.199479 9.354077 2.163952 34 H 3.981895 3.304716 3.917248 10.983744 2.197568 35 H 2.805750 5.332639 7.109197 9.341761 2.828503 36 H 4.067415 5.511456 6.830734 11.087161 2.770795 37 H 3.275190 6.411637 7.883461 10.193538 3.500324 38 H 3.766397 1.995259 4.085607 9.642684 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577362 5.917056 5.377194 15.022874 4.726188 41 H 7.553302 5.225395 5.578990 13.927127 4.711021 42 H 6.368419 3.227689 2.152229 12.883751 3.923947 43 H 3.356289 7.348491 8.726854 7.732312 5.806786 44 H 7.160892 2.101082 2.149990 11.991519 4.924088 45 H 4.091015 8.426177 10.123686 5.633805 7.124225 46 H 2.469228 5.640083 7.810093 5.651285 4.737359 47 H 5.836283 9.794303 11.659121 3.490958 8.896542 48 H 4.854569 7.550517 9.738351 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910497 18 C 3.672389 4.405044 5.888329 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455452 6.032663 5.411103 22 C 3.915542 4.546479 6.180028 4.770696 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514887 7.018399 5.351130 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159710 6.694663 8.324103 6.587922 4.722652 27 C 5.222592 5.699523 7.004524 5.437873 4.124354 28 C 7.352881 7.806947 9.420984 7.672599 5.972203 29 C 6.583862 6.969023 8.272494 6.705566 5.509122 30 C 7.536222 7.927390 9.399589 7.724840 6.301897 31 C 8.916898 9.250588 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935218 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387536 7.021656 42 H 4.986076 2.864566 3.751030 6.271500 5.564692 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021473 45 H 6.339201 6.913907 8.605730 6.862317 4.846741 46 H 4.577651 5.051776 6.142397 4.721017 3.722652 47 H 8.289023 8.733343 10.412801 8.629362 6.866489 48 H 7.050418 7.368177 8.507814 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151527 6.832455 4.226509 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677916 4.178461 7.308242 5.290158 4.840810 26 C 9.121715 9.132131 2.510230 10.487126 10.499424 27 C 8.069264 7.525565 2.483457 9.376082 8.903928 28 C 10.310133 10.120153 3.780601 11.668336 11.500415 29 C 9.387515 8.690671 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778251 11.143852 5.705176 13.088338 12.510934 32 H 2.753043 3.846054 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612488 5.461308 5.725208 34 H 2.924299 4.162970 4.688569 4.204466 5.161127 35 H 4.570976 3.833111 4.107388 5.593196 4.990931 36 H 3.385751 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405906 4.636690 7.082456 4.054142 5.150409 43 H 7.570226 8.315718 2.212043 8.914958 9.572485 44 H 5.562491 4.717724 8.035617 6.057853 5.271265 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291211 6.553967 2.671807 8.555938 7.924042 47 H 11.250136 11.155545 4.655327 12.615964 12.533513 48 H 9.712341 8.761014 4.630357 10.947210 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834514 2.538387 9.781429 0.000000 25 C 2.090524 7.713340 5.337664 8.010222 0.000000 26 C 8.959510 3.032858 11.088845 1.400356 9.212466 27 C 7.902175 3.763369 9.718286 1.400137 7.715936 28 C 9.988499 4.412961 12.186726 2.421563 10.029682 29 C 9.048592 4.946554 10.948254 2.421653 8.669387 30 C 10.029735 5.208998 12.124603 2.794299 9.784493 31 C 11.260960 6.620430 13.396128 4.229676 10.863995 32 H 4.832243 4.221901 4.843606 5.693701 5.970241 33 H 3.240222 3.838547 6.111539 4.607156 3.883933 34 H 2.645197 4.510093 5.149829 5.945727 4.135850 35 H 6.341664 4.878600 5.739970 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411268 6.495006 37 H 6.910527 4.658436 5.957325 5.393470 7.551777 38 H 3.706802 5.654393 5.090494 5.583099 3.187845 39 H 4.603483 7.258906 3.369686 7.386747 4.193914 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318373 42 H 1.080340 6.927809 4.875594 8.203949 3.149902 43 H 7.620460 1.079855 9.811902 2.943067 8.517490 44 H 3.134654 8.551720 5.900658 8.601809 1.080361 45 H 9.176150 2.746002 11.343091 2.161946 9.653885 46 H 7.212888 4.024200 8.803128 2.146125 6.907931 47 H 10.888773 5.076793 13.182739 3.404427 10.992113 48 H 9.315862 5.884826 11.089143 3.404744 8.698469 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525288 8.390099 33 H 5.748073 4.815042 6.820950 6.052676 6.952406 34 H 7.012014 6.349762 8.218302 7.659183 8.504249 35 H 6.209180 4.755834 7.159621 5.936211 7.043510 36 H 7.668922 6.417779 8.736825 7.655996 8.732624 37 H 6.493922 5.651905 7.607655 6.898547 7.785599 38 H 6.942345 5.169721 7.782325 6.244737 7.480570 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148914 10.203331 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260698 8.437882 10.372114 9.642139 10.546234 43 H 2.930859 4.299478 4.259552 5.300442 5.284324 44 H 9.807607 8.157127 10.517452 8.991308 10.145425 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266305 3.314918 0.000000 34 H 9.868283 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104513 2.475472 4.896663 4.856704 1.774496 38 H 8.646920 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914143 4.513236 6.141340 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161502 5.545223 42 H 11.825843 4.755019 3.634098 2.541518 6.740118 43 H 6.624518 5.157611 4.669504 5.284461 5.936720 44 H 11.129583 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005071 7.066070 6.642534 46 H 4.598456 5.585187 4.269270 5.814613 3.952155 47 H 2.675067 8.948876 7.736480 9.076933 8.160383 48 H 2.675714 8.056725 6.502837 8.162319 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513172 6.280416 4.739076 2.495003 4.297512 42 H 6.247158 7.042441 4.523537 5.259572 4.309750 43 H 6.831117 5.625389 6.642795 8.316918 9.352782 44 H 7.182426 8.308151 3.712037 4.569601 6.816144 45 H 7.950383 6.657804 7.495618 9.291911 11.200519 46 H 5.623796 5.094763 4.210706 5.939499 9.435437 47 H 9.705767 8.494679 8.828908 10.721143 13.289278 48 H 7.925036 7.345159 6.299349 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461526 7.598382 0.000000 44 H 5.549823 4.165655 9.358829 0.000000 45 H 11.635811 9.355287 2.296793 10.330660 0.000000 46 H 8.422874 7.817732 4.765063 7.319341 4.294304 47 H 13.173604 11.225849 4.717125 11.489967 2.455646 48 H 10.456950 10.003141 6.316392 8.897137 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190869044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769539214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000512 -0.000003019 -0.000001886 2 9 0.000000321 -0.000002018 -0.000000377 3 9 -0.000000198 0.000001658 0.000000252 4 8 -0.000000164 0.000001410 0.000000602 5 7 0.000000356 -0.000000857 0.000002773 6 7 0.000000125 -0.000000270 -0.000001486 7 7 -0.000000183 0.000000506 0.000003728 8 7 0.000000097 -0.000000549 0.000004832 9 7 -0.000000174 0.000001772 -0.000000297 10 6 -0.000000052 0.000000195 -0.000000011 11 6 -0.000000003 -0.000000385 -0.000001589 12 6 0.000000188 -0.000001155 0.000001378 13 6 -0.000000039 0.000000517 0.000000246 14 6 -0.000000195 0.000001070 -0.000002600 15 6 0.000000067 -0.000001090 -0.000001602 16 6 -0.000000006 -0.000000521 -0.000000253 17 6 -0.000000295 0.000001997 0.000000414 18 6 0.000000258 -0.000001384 -0.000001451 19 6 0.000000121 -0.000000213 -0.000000007 20 6 -0.000000337 0.000002474 0.000000452 21 6 0.000000229 -0.000001499 0.000003517 22 6 0.000000307 -0.000002729 -0.000001903 23 6 -0.000000315 0.000001324 0.000000192 24 6 0.000000017 -0.000000609 -0.000001273 25 6 0.000000045 0.000000536 0.000004578 26 6 0.000000149 -0.000001506 -0.000001592 27 6 -0.000000082 0.000000756 -0.000000538 28 6 0.000000249 -0.000000842 -0.000001420 29 6 -0.000000327 0.000001482 -0.000000466 30 6 -0.000000136 0.000000535 -0.000000630 31 6 -0.000000277 0.000001223 -0.000000473 32 1 0.000000129 -0.000001170 -0.000001938 33 1 0.000000212 -0.000001293 0.000001381 34 1 0.000000389 -0.000002232 0.000000918 35 1 -0.000000307 0.000001886 -0.000002403 36 1 -0.000000257 0.000001503 -0.000002683 37 1 -0.000000134 0.000000612 -0.000003849 38 1 -0.000000245 0.000001478 0.000001655 39 1 -0.000000488 0.000002897 0.000000593 40 1 0.000000139 -0.000001061 -0.000000296 41 1 -0.000000533 0.000003599 0.000000680 42 1 0.000000484 -0.000002560 0.000003161 43 1 0.000000527 -0.000003750 -0.000001932 44 1 -0.000000155 0.000001391 0.000005636 45 1 0.000000393 -0.000002641 -0.000002175 46 1 -0.000000220 0.000001491 -0.000000320 47 1 0.000000198 -0.000001548 -0.000001697 48 1 -0.000000391 0.000002590 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001548 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 0.000000043 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= -3.00D-11 DEPred=-1.74D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00236 0.00299 0.00358 0.00462 0.00607 Eigenvalues --- 0.00856 0.01008 0.01186 0.01498 0.01552 Eigenvalues --- 0.01731 0.01864 0.01960 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02311 0.02324 0.02473 Eigenvalues --- 0.02520 0.02727 0.02837 0.03715 0.03914 Eigenvalues --- 0.04951 0.05160 0.05327 0.05575 0.05619 Eigenvalues --- 0.05691 0.05941 0.06503 0.06530 0.06819 Eigenvalues --- 0.07805 0.08250 0.08335 0.09324 0.12391 Eigenvalues --- 0.14465 0.14818 0.15374 0.15912 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16086 0.16172 0.16354 0.17089 Eigenvalues --- 0.17571 0.19444 0.20471 0.21969 0.22175 Eigenvalues --- 0.22773 0.23140 0.23300 0.23988 0.24060 Eigenvalues --- 0.24279 0.24755 0.24842 0.24994 0.25178 Eigenvalues --- 0.25388 0.25879 0.26247 0.26717 0.27500 Eigenvalues --- 0.28665 0.29283 0.29791 0.30531 0.32036 Eigenvalues --- 0.32595 0.32712 0.33631 0.34513 0.34550 Eigenvalues --- 0.34606 0.34689 0.34752 0.34895 0.35082 Eigenvalues --- 0.35482 0.35490 0.35508 0.35640 0.35658 Eigenvalues --- 0.35718 0.35761 0.36002 0.36055 0.36278 Eigenvalues --- 0.36378 0.40276 0.41599 0.42075 0.42677 Eigenvalues --- 0.42953 0.43498 0.44571 0.45906 0.46521 Eigenvalues --- 0.46754 0.46884 0.47424 0.47773 0.47841 Eigenvalues --- 0.48103 0.49127 0.49545 0.50070 0.51907 Eigenvalues --- 0.52329 0.53525 0.54958 0.56455 0.61214 Eigenvalues --- 0.63961 0.65567 1.28176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.37653283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35583551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02913 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D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.776946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707122 2.595524 2 9 0 -3.549906 -0.986227 1.770207 3 9 0 -6.992729 -0.953920 -1.394682 4 8 0 -0.814900 0.232476 -1.269218 5 7 0 -2.113600 2.018087 0.699665 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845298 2.724890 -0.422806 8 7 0 -3.653254 3.571434 0.626053 9 7 0 8.627944 0.999019 -1.668083 10 6 0 -1.513029 -0.224057 -0.137166 11 6 0 -0.879504 -1.583704 0.285866 12 6 0 -1.361782 0.816095 1.000585 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817891 -2.562559 -0.891184 15 6 0 0.487906 -1.412394 0.896642 16 6 0 -3.943215 -0.798704 0.489568 17 6 0 -3.470732 -0.253396 -1.767726 18 6 0 2.656781 -0.986625 1.076201 19 6 0 -5.286717 -0.979861 0.211889 20 6 0 -4.810249 -0.424958 -2.099533 21 6 0 -3.197500 2.528925 1.301355 22 6 0 2.414572 -1.304194 2.384058 23 6 0 -5.696303 -0.785241 -1.097856 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795522 3.643936 -0.420695 26 6 0 5.149801 -0.724875 1.208829 27 6 0 3.986523 -0.017594 -0.783991 28 6 0 6.354434 -0.319885 0.656962 29 6 0 5.185949 0.388881 -1.347069 30 6 0 6.375607 0.240347 -0.625631 31 6 0 7.621251 0.659710 -1.202533 32 1 0 -1.532491 -2.000840 1.057471 33 1 0 -0.306855 1.078886 1.099833 34 1 0 -1.726889 0.428199 1.950449 35 1 0 -0.157119 -2.177666 -1.668618 36 1 0 -1.813188 -2.713654 -1.315782 37 1 0 -0.436480 -3.528708 -0.552607 38 1 0 -1.008382 1.180244 -1.368700 39 1 0 -2.756862 0.021732 -2.534263 40 1 0 -5.984100 -1.260574 0.990671 41 1 0 -5.164513 -0.283335 -3.113216 42 1 0 -3.605925 2.119123 2.213707 43 1 0 3.099179 -1.311049 3.219135 44 1 0 -2.864394 4.390463 -1.198599 45 1 0 5.151009 -1.172987 2.196249 46 1 0 3.059611 0.094029 -1.333873 47 1 0 7.278054 -0.441049 1.211286 48 1 0 5.205143 0.821766 -2.340781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602035 4.266567 6.291967 0.000000 5 N 5.072405 3.497848 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095220 4.806144 7 N 5.961615 4.635449 6.401112 2.826704 1.353329 8 N 7.156758 4.700218 5.976144 4.774614 2.188342 9 N 9.349085 12.808711 15.744655 9.482299 11.046515 10 C 3.851486 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662322 2.937442 6.370072 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837108 3.015601 4.309853 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617936 18 C 2.534771 6.245366 9.960892 4.363458 5.650363 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590849 21 C 5.939792 3.563749 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112462 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619193 11.113432 5.147761 6.598876 25 C 7.097426 5.177601 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529541 7.780750 27 C 4.968480 8.016230 11.036015 4.832354 6.599752 28 C 6.081089 9.988957 13.518802 7.444100 8.784960 29 C 6.286963 9.376752 12.252574 6.003392 7.754150 30 C 6.760401 10.283984 13.443591 7.219257 8.774019 31 C 8.191659 11.676516 14.704052 8.447226 10.011537 32 H 2.776257 2.367994 6.076454 3.303955 4.076455 33 H 3.337245 3.902752 7.419961 2.566500 2.075225 34 H 3.340742 2.314407 6.389775 3.352057 2.059551 35 H 4.386970 4.975544 6.949688 2.530016 5.200089 36 H 4.788836 3.939989 5.470880 3.111017 5.151858 37 H 3.828914 4.642531 7.093873 3.847498 5.928563 38 H 5.213376 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854544 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398395 42 H 5.817871 3.137360 5.825332 4.845619 2.128278 43 H 2.453021 6.812872 11.102318 6.152056 6.678618 44 H 8.044406 6.180011 6.756037 4.636191 3.129739 45 H 4.441316 8.713341 12.665432 7.041084 8.074482 46 H 4.896153 7.381597 10.107000 3.877524 5.882125 47 H 6.782588 10.856073 14.515831 8.491316 9.721742 48 H 7.107833 9.839712 12.362696 6.142999 8.014954 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687289 12.755713 0.000000 10 C 3.201411 2.981322 4.423666 10.328551 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544987 2.429677 3.603195 10.341658 1.548958 13 C 4.650864 3.361917 4.202150 11.775637 1.536026 14 C 3.033658 5.406668 6.925833 10.124831 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508606 4.201118 4.381873 12.881044 2.574649 17 C 5.474168 3.649799 4.515841 12.163734 2.547977 18 C 1.379111 6.024207 7.797120 6.865033 4.409204 19 C 6.841470 5.096213 4.853249 14.179847 3.864428 20 C 6.813714 4.639384 4.973792 13.520314 3.842252 21 C 6.043853 2.199906 1.323092 12.288178 3.533511 22 C 2.313861 6.500653 7.980028 7.767280 4.790544 23 C 7.379793 5.254232 5.111412 14.446204 4.328699 24 C 2.457585 6.733433 8.662263 5.389544 5.512614 25 C 6.438301 1.321959 1.355228 11.791825 4.084917 26 C 3.735692 7.968344 9.812832 4.831761 6.815851 27 C 2.839503 6.454596 8.557777 4.833002 5.541307 28 C 4.873152 8.813180 10.737650 3.509158 7.908021 29 C 4.222192 7.466567 9.599654 3.510363 6.834900 30 C 5.068685 8.590540 10.641471 2.595248 7.917376 31 C 6.469992 9.720519 11.787126 1.159870 9.238567 32 H 3.327668 4.962015 5.977792 10.939024 2.141143 33 H 2.956125 2.719295 4.199483 9.354056 2.163951 34 H 3.981884 3.304716 3.917249 10.983723 2.197570 35 H 2.805753 5.332639 7.109193 9.341770 2.828501 36 H 4.067416 5.511460 6.830731 11.087168 2.770798 37 H 3.275190 6.411638 7.883457 10.193546 3.500324 38 H 3.766396 1.995263 4.085606 9.642678 1.934788 39 H 5.244084 3.549121 4.836476 11.459458 2.711753 40 H 7.577359 5.917054 5.377183 15.022868 4.726189 41 H 7.553294 5.225409 5.579003 13.927121 4.711021 42 H 6.368409 3.227687 2.152230 12.883730 3.923941 43 H 3.356289 7.348495 8.726859 7.732306 5.806787 44 H 7.160889 2.101082 2.149991 11.991503 4.924086 45 H 4.091007 8.426221 10.123740 5.633804 7.124233 46 H 2.469237 5.640000 7.810008 5.651286 4.737333 47 H 5.836278 9.794334 11.659160 3.490955 8.896547 48 H 4.854575 7.550445 9.738274 3.492780 7.147272 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491899 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405038 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831144 20 C 4.741685 4.800299 2.438388 4.687042 6.166242 21 C 4.828876 2.528658 3.455449 6.032659 5.411100 22 C 3.915542 4.546479 6.180027 4.770693 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528077 24 C 4.939853 5.514877 7.018394 5.351132 3.585405 25 C 5.612359 3.474526 4.081988 6.530924 6.171122 26 C 6.159705 6.694674 8.324103 6.587904 4.722648 27 C 5.222597 5.699484 7.004512 5.437898 4.124357 28 C 7.352877 7.806953 9.420983 7.672587 5.972200 29 C 6.583865 6.968987 8.272482 6.705589 5.509123 30 C 7.536221 7.927374 9.399582 7.724844 6.301896 31 C 8.916898 9.250571 10.701073 9.038754 7.719117 32 H 1.093512 2.822676 2.633239 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864449 4.224428 3.066530 35 H 2.166711 4.187895 3.544123 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715574 3.777947 3.753987 39 H 3.749004 3.882320 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709016 3.422469 5.387524 7.021650 42 H 4.986068 2.864563 3.751025 6.271493 5.564685 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862283 4.846734 46 H 4.577660 5.051712 6.142379 4.721065 3.722657 47 H 8.289017 8.733360 10.412803 8.629340 6.866486 48 H 7.050425 7.368125 8.507798 7.059173 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505453 4.151533 6.832451 4.226505 4.784603 22 C 6.653275 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897804 7.767524 1.475717 9.251499 9.140419 25 C 4.677908 4.178468 7.308242 5.290153 4.840818 26 C 9.121717 9.132128 2.510230 10.487126 10.499419 27 C 8.069252 7.525556 2.483456 9.376072 8.903920 28 C 10.310134 10.120149 3.780601 11.668335 11.500411 29 C 9.387503 8.690661 3.763104 10.676167 10.057460 30 C 10.430790 9.924644 4.269820 11.755856 11.302141 31 C 11.778244 11.143845 5.705174 13.088331 12.510927 32 H 2.753041 3.846047 4.310334 3.981409 4.815992 33 H 4.137738 4.473029 3.612482 5.461310 5.725212 34 H 2.924306 4.162978 4.688560 4.204474 5.161137 35 H 4.570976 3.833101 4.107389 5.593193 4.990920 36 H 3.385754 3.000762 5.355822 4.171956 3.851592 37 H 4.564673 4.627188 4.322437 5.532258 5.581765 38 H 3.997829 2.877102 4.909814 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636694 7.082448 4.054138 5.150416 43 H 7.570228 8.315717 2.212042 8.914957 9.572483 44 H 5.562483 4.717730 8.035618 6.057847 5.271273 45 H 9.260549 9.533791 2.740514 10.626435 10.873820 46 H 7.291192 6.553954 2.671806 8.555923 7.924032 47 H 11.250141 11.155542 4.655327 12.615965 12.533509 48 H 9.712324 8.761003 4.630356 10.947196 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834505 2.538385 9.781424 0.000000 25 C 2.090525 7.713346 5.337667 8.010217 0.000000 26 C 8.959531 3.032862 11.088842 1.400356 9.212492 27 C 7.902127 3.763363 9.718278 1.400137 7.715887 28 C 9.988513 4.412962 12.186723 2.421563 10.029701 29 C 9.048544 4.946549 10.948246 2.421653 8.669338 30 C 10.029718 5.208996 12.124597 2.794298 9.784479 31 C 11.260941 6.620427 13.396122 4.229675 10.863979 32 H 4.832236 4.221902 4.843599 5.693701 5.970236 33 H 3.240225 3.838550 6.111543 4.607144 3.883935 34 H 2.645197 4.510088 5.149840 5.945714 4.135851 35 H 6.341660 4.878599 5.739963 4.914662 6.512260 36 H 6.020827 5.792180 4.341065 6.411270 6.495006 37 H 6.910523 4.658429 5.957319 5.393471 7.551775 38 H 3.706801 5.654399 5.090491 5.583099 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971232 6.017741 41 H 5.591635 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203937 3.149902 43 H 7.620462 1.079855 9.811901 2.943064 8.517496 44 H 3.134654 8.551727 5.900659 8.601806 1.080361 45 H 9.176197 2.746011 11.343089 2.161946 9.653937 46 H 7.212807 4.024191 8.803117 2.146125 6.907845 47 H 10.888806 5.076797 13.182737 3.404427 10.992152 48 H 9.315791 5.884819 11.089133 3.404744 8.698391 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748088 4.814993 6.820957 6.052630 6.952386 34 H 7.012021 6.349722 8.218304 7.659145 8.504229 35 H 6.209163 4.755865 7.159609 5.936239 7.043516 36 H 7.668906 6.417803 8.736813 7.656019 8.732628 37 H 6.493895 5.651940 7.607635 6.898578 7.785605 38 H 6.942359 5.169698 7.782335 6.244714 7.480565 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148915 10.203321 12.378840 11.530643 12.554981 41 H 11.191966 9.446553 12.120302 10.521559 11.816797 42 H 9.260715 8.437833 10.372124 9.642091 10.546214 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807635 8.157079 10.517475 8.991258 10.145412 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266284 3.314919 0.000000 34 H 9.868263 2.595271 1.778606 0.000000 35 H 8.292827 3.058508 4.276899 4.727827 0.000000 36 H 10.020033 2.493837 4.742108 4.532874 1.776047 37 H 9.104520 2.475474 4.896660 4.856703 1.774496 38 H 8.646914 4.034884 2.568281 3.478300 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914137 4.513234 6.141344 4.679420 6.470439 41 H 12.962091 5.791030 6.572843 6.161513 5.545209 42 H 11.825822 4.755008 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669507 5.284456 5.936719 44 H 11.129568 6.907429 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066095 6.642500 46 H 4.598456 5.585195 4.269187 5.814553 3.952216 47 H 2.675066 8.948872 7.736502 9.076946 8.160361 48 H 2.675715 8.056732 6.502773 8.162268 6.180797 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139674 4.681534 2.399556 0.000000 40 H 4.982737 6.188879 6.023454 4.948185 0.000000 41 H 4.513158 6.280403 4.739074 2.495002 4.297511 42 H 6.247153 7.042434 4.523535 5.259579 4.309743 43 H 6.831114 5.625383 6.642802 8.316917 9.352783 44 H 7.182426 8.308150 3.712038 4.569614 6.816135 45 H 7.950350 6.657753 7.495642 9.291907 11.200525 46 H 5.623841 5.094826 4.210658 5.939489 9.435421 47 H 9.705745 8.494645 8.828926 10.721140 13.289282 48 H 7.925073 7.345209 6.299312 8.004437 11.858915 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358836 0.000000 45 H 11.635802 9.355330 2.296816 10.330714 0.000000 46 H 8.422867 7.817654 4.765049 7.319254 4.294303 47 H 13.173597 11.225878 4.717133 11.490009 2.455647 48 H 10.456943 10.003071 6.316379 8.897056 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196155932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774825791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1609 961. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000278 -0.000002950 -0.000002155 2 9 0.000000254 -0.000001980 -0.000000411 3 9 -0.000000471 0.000001673 0.000000180 4 8 -0.000000312 0.000001479 0.000000347 5 7 -0.000000338 -0.000000650 0.000002783 6 7 -0.000000102 -0.000000460 -0.000001145 7 7 0.000000223 0.000000386 0.000003222 8 7 0.000000257 -0.000000889 0.000004784 9 7 -0.000000487 0.000001707 -0.000000211 10 6 0.000000024 0.000000055 0.000000372 11 6 0.000000117 -0.000000273 -0.000001487 12 6 0.000000263 -0.000001160 0.000001023 13 6 -0.000000199 0.000000580 -0.000000035 14 6 -0.000000210 0.000000927 -0.000002791 15 6 0.000000258 -0.000001017 -0.000001582 16 6 0.000000347 -0.000000510 0.000000082 17 6 -0.000000322 0.000002144 0.000000435 18 6 0.000000112 -0.000001119 -0.000001496 19 6 -0.000000287 -0.000000163 -0.000000316 20 6 -0.000000426 0.000002387 0.000000460 21 6 0.000000471 -0.000001471 0.000003616 22 6 0.000000569 -0.000002904 -0.000001722 23 6 0.000000183 0.000001311 0.000000371 24 6 0.000000179 -0.000000757 -0.000001234 25 6 -0.000000045 0.000000423 0.000005127 26 6 0.000000279 -0.000001411 -0.000001731 27 6 -0.000000198 0.000000881 -0.000000718 28 6 -0.000000127 -0.000000925 -0.000001357 29 6 -0.000000087 0.000001350 -0.000000175 30 6 -0.000000083 0.000000663 -0.000000872 31 6 0.000000054 0.000001287 -0.000000538 32 1 0.000000245 -0.000001312 -0.000001868 33 1 0.000000226 -0.000001240 0.000001432 34 1 0.000000268 -0.000002232 0.000000864 35 1 -0.000000345 0.000001867 -0.000002290 36 1 -0.000000295 0.000001500 -0.000002686 37 1 -0.000000151 0.000000599 -0.000003878 38 1 -0.000000125 0.000001680 0.000001625 39 1 -0.000000380 0.000002909 0.000000651 40 1 0.000000230 -0.000001088 -0.000000244 41 1 -0.000000566 0.000003616 0.000000709 42 1 0.000000291 -0.000002397 0.000003165 43 1 0.000000603 -0.000003761 -0.000001958 44 1 -0.000000142 0.000001371 0.000005619 45 1 0.000000354 -0.000002617 -0.000002068 46 1 -0.000000226 0.000001421 -0.000000337 47 1 0.000000239 -0.000001502 -0.000001648 48 1 -0.000000402 0.000002572 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000070 Search for a local minimum. Step number 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= 3.18D-11 DEPred=-1.78D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00479 0.00605 Eigenvalues --- 0.00858 0.01006 0.01200 0.01498 0.01553 Eigenvalues --- 0.01734 0.01865 0.01959 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02314 0.02323 0.02476 Eigenvalues --- 0.02521 0.02729 0.02840 0.03687 0.03920 Eigenvalues --- 0.04953 0.05185 0.05310 0.05551 0.05619 Eigenvalues --- 0.05690 0.05935 0.06500 0.06526 0.06826 Eigenvalues --- 0.07808 0.08278 0.08421 0.09323 0.12399 Eigenvalues --- 0.14400 0.15111 0.15356 0.15918 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16030 0.16081 0.16172 0.16360 0.17085 Eigenvalues --- 0.17609 0.19507 0.20481 0.21972 0.22104 Eigenvalues --- 0.22778 0.23068 0.23290 0.24009 0.24033 Eigenvalues --- 0.24281 0.24758 0.24842 0.24995 0.25165 Eigenvalues --- 0.25413 0.25879 0.26256 0.26723 0.27426 Eigenvalues --- 0.28692 0.29244 0.29769 0.30712 0.32068 Eigenvalues --- 0.32600 0.32779 0.33411 0.34512 0.34550 Eigenvalues --- 0.34621 0.34696 0.34871 0.34900 0.35088 Eigenvalues --- 0.35483 0.35489 0.35507 0.35638 0.35670 Eigenvalues --- 0.35723 0.35747 0.36004 0.36060 0.36265 Eigenvalues --- 0.36374 0.40199 0.41701 0.42067 0.42687 Eigenvalues --- 0.43057 0.43501 0.44521 0.45921 0.46448 Eigenvalues --- 0.46737 0.46962 0.47433 0.47780 0.47819 Eigenvalues --- 0.48110 0.48974 0.49553 0.50079 0.51947 Eigenvalues --- 0.52322 0.53533 0.54946 0.56454 0.61185 Eigenvalues --- 0.64153 0.65446 1.28244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.62174817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05105119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.787975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707121 2.595519 2 9 0 -3.549905 -0.986254 1.770200 3 9 0 -6.992732 -0.953906 -1.394684 4 8 0 -0.814903 0.232485 -1.269215 5 7 0 -2.113608 2.018081 0.699676 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845304 2.724890 -0.422792 8 7 0 -3.653257 3.571433 0.626074 9 7 0 8.627950 0.999006 -1.668090 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361789 0.816089 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817886 -2.562553 -0.891198 15 6 0 0.487908 -1.412394 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979869 0.211883 20 6 0 -4.810252 -0.424937 -2.099532 21 6 0 -3.197506 2.528919 1.301370 22 6 0 2.414572 -1.304194 2.384055 23 6 0 -5.696305 -0.785232 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795525 3.643939 -0.420673 26 6 0 5.149796 -0.724818 1.208853 27 6 0 3.986536 -0.017656 -0.784020 28 6 0 6.354430 -0.319831 0.656985 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375613 0.240338 -0.625635 31 6 0 7.621257 0.659699 -1.202538 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726901 0.428186 1.950450 35 1 0 -0.157114 -2.177654 -1.668628 36 1 0 -1.813183 -2.713644 -1.315798 37 1 0 -0.436476 -3.528704 -0.552627 38 1 0 -1.008380 1.180255 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260592 0.990663 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605934 2.119114 2.213719 43 1 0 3.099177 -1.311052 3.219133 44 1 0 -2.864395 4.390471 -1.198572 45 1 0 5.150998 -1.172879 2.196296 46 1 0 3.059631 0.093923 -1.333922 47 1 0 7.278043 -0.440950 1.211331 48 1 0 5.205164 0.821651 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602032 4.266568 6.291966 0.000000 5 N 5.072399 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095225 4.806150 7 N 5.961607 4.635457 6.401104 2.826701 1.353329 8 N 7.156751 4.700236 5.976140 4.774615 2.188342 9 N 9.349087 12.808717 15.744660 9.482306 11.046534 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662316 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939786 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112462 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891360 24 C 3.982237 7.619195 11.113438 5.147766 6.598885 25 C 7.097417 5.177616 6.301224 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780732 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988954 13.518806 7.444100 8.784949 29 C 6.286966 9.376766 12.252582 6.003407 7.754195 30 C 6.760403 10.283990 13.443597 7.219264 8.774036 31 C 8.191661 11.676523 14.704058 8.447233 10.011555 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337235 3.902752 7.419956 2.566504 2.075225 34 H 3.340740 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788840 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213367 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398381 42 H 5.817870 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152057 6.678617 44 H 8.044397 6.180025 6.756034 4.636190 3.129738 45 H 4.441314 8.713329 12.665436 7.041079 8.074442 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856065 14.515835 8.491313 9.721715 48 H 7.107836 9.839732 12.362705 6.143019 8.015021 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687305 12.755728 0.000000 10 C 3.201415 2.981321 4.423670 10.328557 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650868 3.361916 4.202155 11.775643 1.536027 14 C 3.033657 5.406666 6.925837 10.124825 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381884 12.881050 2.574649 17 C 5.474175 3.649788 4.515836 12.163740 2.547977 18 C 1.379111 6.024208 7.797121 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639373 4.973785 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288195 3.533514 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379798 5.254225 5.111411 14.446209 4.328699 24 C 2.457585 6.733438 8.662269 5.389545 5.512619 25 C 6.438305 1.321959 1.355227 11.791840 4.084919 26 C 3.735697 7.968322 9.812805 4.831762 6.815848 27 C 2.839498 6.454641 8.557825 4.833001 5.541322 28 C 4.873156 8.813165 10.737630 3.509160 7.908020 29 C 4.222189 7.466612 9.599702 3.510362 6.834915 30 C 5.068686 8.590554 10.641485 2.595248 7.917383 31 C 6.469993 9.720535 11.787141 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956135 2.719295 4.199479 9.354076 2.163952 34 H 3.981894 3.304716 3.917248 10.983742 2.197568 35 H 2.805751 5.332638 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830734 11.087161 2.770795 37 H 3.275190 6.411637 7.883462 10.193539 3.500324 38 H 3.766397 1.995259 4.085607 9.642683 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917055 5.377194 15.022873 4.726188 41 H 7.553302 5.225395 5.578990 13.927127 4.711021 42 H 6.368419 3.227689 2.152229 12.883749 3.923947 43 H 3.356289 7.348492 8.726855 7.732312 5.806786 44 H 7.160892 2.101082 2.149990 11.991517 4.924088 45 H 4.091015 8.426177 10.123685 5.633805 7.124225 46 H 2.469228 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794302 11.659119 3.490958 8.896542 48 H 4.854569 7.550516 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910497 18 C 3.672389 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770696 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514886 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159710 6.694663 8.324102 6.587922 4.722652 27 C 5.222592 5.699522 7.004523 5.437873 4.124354 28 C 7.352881 7.806947 9.420984 7.672600 5.972203 29 C 6.583862 6.969022 8.272494 6.705566 5.509122 30 C 7.536222 7.927389 9.399588 7.724840 6.301897 31 C 8.916898 9.250587 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935218 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339201 6.913907 8.605730 6.862317 4.846741 46 H 4.577651 5.051775 6.142397 4.721018 3.722652 47 H 8.289024 8.733342 10.412801 8.629362 6.866489 48 H 7.050418 7.368176 8.507814 7.059137 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151527 6.832454 4.226509 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251502 9.140424 25 C 4.677916 4.178462 7.308241 5.290158 4.840810 26 C 9.121715 9.132131 2.510230 10.487126 10.499424 27 C 8.069263 7.525565 2.483457 9.376082 8.903928 28 C 10.310133 10.120153 3.780601 11.668336 11.500415 29 C 9.387515 8.690670 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778251 11.143852 5.705176 13.088338 12.510934 32 H 2.753043 3.846054 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688569 4.204466 5.161127 35 H 4.570976 3.833111 4.107388 5.593197 4.990931 36 H 3.385751 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315718 2.212043 8.914958 9.572485 44 H 5.562492 4.717725 8.035617 6.057853 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924042 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712340 8.761014 4.630357 10.947210 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834513 2.538387 9.781429 0.000000 25 C 2.090524 7.713340 5.337665 8.010222 0.000000 26 C 8.959509 3.032858 11.088844 1.400356 9.212465 27 C 7.902174 3.763369 9.718286 1.400137 7.715934 28 C 9.988498 4.412961 12.186726 2.421563 10.029680 29 C 9.048590 4.946554 10.948254 2.421653 8.669386 30 C 10.029734 5.208998 12.124603 2.794299 9.784492 31 C 11.260958 6.620430 13.396128 4.229676 10.863993 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838547 6.111539 4.607155 3.883933 34 H 2.645197 4.510093 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658436 5.957325 5.393471 7.551777 38 H 3.706802 5.654393 5.090494 5.583099 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193914 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203948 3.149902 43 H 7.620460 1.079855 9.811902 2.943067 8.517490 44 H 3.134654 8.551720 5.900658 8.601809 1.080361 45 H 9.176149 2.746002 11.343091 2.161946 9.653885 46 H 7.212886 4.024200 8.803128 2.146125 6.907929 47 H 10.888772 5.076793 13.182738 3.404427 10.992112 48 H 9.315861 5.884826 11.089143 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748073 4.815041 6.820949 6.052675 6.952404 34 H 7.012014 6.349761 8.218302 7.659181 8.504248 35 H 6.209180 4.755834 7.159621 5.936212 7.043510 36 H 7.668922 6.417779 8.736825 7.655996 8.732624 37 H 6.493922 5.651906 7.607656 6.898548 7.785600 38 H 6.942344 5.169721 7.782324 6.244736 7.480570 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260697 8.437880 10.372113 9.642137 10.546232 43 H 2.930859 4.299478 4.259552 5.300443 5.284324 44 H 9.807606 8.157125 10.517451 8.991306 10.145423 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266304 3.314919 0.000000 34 H 9.868282 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104514 2.475472 4.896663 4.856704 1.774496 38 H 8.646920 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914143 4.513236 6.141340 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161502 5.545224 42 H 11.825841 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669504 5.284461 5.936720 44 H 11.129581 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005071 7.066070 6.642534 46 H 4.598456 5.585187 4.269268 5.814612 3.952156 47 H 2.675067 8.948876 7.736480 9.076932 8.160383 48 H 2.675714 8.056725 6.502836 8.162318 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042441 4.523537 5.259572 4.309750 43 H 6.831117 5.625389 6.642796 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816144 45 H 7.950383 6.657805 7.495618 9.291911 11.200519 46 H 5.623796 5.094764 4.210705 5.939499 9.435436 47 H 9.705767 8.494679 8.828907 10.721143 13.289278 48 H 7.925037 7.345160 6.299348 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598382 0.000000 44 H 5.549824 4.165655 9.358829 0.000000 45 H 11.635811 9.355286 2.296792 10.330659 0.000000 46 H 8.422874 7.817731 4.765063 7.319339 4.294304 47 H 13.173604 11.225848 4.717125 11.489966 2.455646 48 H 10.456950 10.003139 6.316392 8.897135 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190921927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769592107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2292 1673. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000515 -0.000003022 -0.000001886 2 9 0.000000321 -0.000002016 -0.000000380 3 9 -0.000000196 0.000001659 0.000000252 4 8 -0.000000166 0.000001411 0.000000599 5 7 0.000000355 -0.000000859 0.000002767 6 7 0.000000128 -0.000000267 -0.000001488 7 7 -0.000000175 0.000000511 0.000003732 8 7 0.000000096 -0.000000546 0.000004834 9 7 -0.000000171 0.000001773 -0.000000298 10 6 -0.000000052 0.000000194 -0.000000012 11 6 -0.000000007 -0.000000384 -0.000001588 12 6 0.000000186 -0.000001155 0.000001381 13 6 -0.000000039 0.000000518 0.000000247 14 6 -0.000000195 0.000001070 -0.000002600 15 6 0.000000063 -0.000001091 -0.000001602 16 6 -0.000000007 -0.000000522 -0.000000252 17 6 -0.000000291 0.000001997 0.000000419 18 6 0.000000258 -0.000001391 -0.000001451 19 6 0.000000128 -0.000000212 -0.000000004 20 6 -0.000000338 0.000002475 0.000000451 21 6 0.000000228 -0.000001499 0.000003520 22 6 0.000000308 -0.000002724 -0.000001903 23 6 -0.000000318 0.000001321 0.000000190 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000041 0.000000529 0.000004575 26 6 0.000000148 -0.000001509 -0.000001591 27 6 -0.000000083 0.000000758 -0.000000536 28 6 0.000000252 -0.000000841 -0.000001420 29 6 -0.000000327 0.000001482 -0.000000466 30 6 -0.000000135 0.000000536 -0.000000630 31 6 -0.000000282 0.000001221 -0.000000471 32 1 0.000000129 -0.000001170 -0.000001938 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000388 -0.000002231 0.000000918 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001503 -0.000002682 37 1 -0.000000134 0.000000613 -0.000003849 38 1 -0.000000246 0.000001478 0.000001652 39 1 -0.000000486 0.000002898 0.000000592 40 1 0.000000138 -0.000001061 -0.000000297 41 1 -0.000000533 0.000003599 0.000000679 42 1 0.000000484 -0.000002561 0.000003161 43 1 0.000000526 -0.000003749 -0.000001933 44 1 -0.000000154 0.000001390 0.000005637 45 1 0.000000392 -0.000002641 -0.000002175 46 1 -0.000000220 0.000001490 -0.000000319 47 1 0.000000198 -0.000001548 -0.000001697 48 1 -0.000000391 0.000002590 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001548 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 0.000000043 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -3.50D-11 DEPred=-1.79D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00236 0.00299 0.00358 0.00461 0.00607 Eigenvalues --- 0.00855 0.01008 0.01187 0.01498 0.01553 Eigenvalues --- 0.01732 0.01863 0.01959 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02314 0.02324 0.02473 Eigenvalues --- 0.02521 0.02726 0.02839 0.03731 0.03915 Eigenvalues --- 0.04952 0.05159 0.05328 0.05575 0.05619 Eigenvalues --- 0.05691 0.05942 0.06503 0.06533 0.06812 Eigenvalues --- 0.07808 0.08248 0.08338 0.09325 0.12394 Eigenvalues --- 0.14460 0.14810 0.15374 0.15914 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16030 0.16086 0.16173 0.16357 0.17089 Eigenvalues --- 0.17573 0.19438 0.20484 0.21968 0.22177 Eigenvalues --- 0.22774 0.23147 0.23299 0.23988 0.24061 Eigenvalues --- 0.24282 0.24753 0.24844 0.24996 0.25177 Eigenvalues --- 0.25397 0.25879 0.26255 0.26724 0.27505 Eigenvalues --- 0.28668 0.29288 0.29793 0.30533 0.32041 Eigenvalues --- 0.32597 0.32710 0.33654 0.34513 0.34550 Eigenvalues --- 0.34609 0.34690 0.34755 0.34894 0.35083 Eigenvalues --- 0.35482 0.35490 0.35506 0.35640 0.35658 Eigenvalues --- 0.35717 0.35766 0.36002 0.36054 0.36279 Eigenvalues --- 0.36385 0.40274 0.41601 0.42075 0.42678 Eigenvalues --- 0.42955 0.43497 0.44569 0.45908 0.46520 Eigenvalues --- 0.46752 0.46890 0.47430 0.47772 0.47842 Eigenvalues --- 0.48103 0.49124 0.49557 0.50080 0.51907 Eigenvalues --- 0.52331 0.53525 0.54959 0.56455 0.61217 Eigenvalues --- 0.63954 0.65587 1.28177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.39928674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35708655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 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0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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 0.000035 0.000004 NO Predicted change in Energy=-1.820426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707123 2.595524 2 9 0 -3.549905 -0.986226 1.770207 3 9 0 -6.992729 -0.953920 -1.394681 4 8 0 -0.814900 0.232476 -1.269219 5 7 0 -2.113599 2.018087 0.699665 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845297 2.724889 -0.422807 8 7 0 -3.653253 3.571434 0.626052 9 7 0 8.627944 0.999020 -1.668082 10 6 0 -1.513029 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361782 0.816095 1.000585 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817891 -2.562560 -0.891184 15 6 0 0.487906 -1.412394 0.896642 16 6 0 -3.943215 -0.798703 0.489568 17 6 0 -3.470732 -0.253396 -1.767726 18 6 0 2.656780 -0.986626 1.076201 19 6 0 -5.286717 -0.979860 0.211889 20 6 0 -4.810249 -0.424958 -2.099533 21 6 0 -3.197499 2.528925 1.301355 22 6 0 2.414572 -1.304195 2.384058 23 6 0 -5.696303 -0.785241 -1.097856 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795521 3.643936 -0.420696 26 6 0 5.149801 -0.724875 1.208829 27 6 0 3.986523 -0.017592 -0.783990 28 6 0 6.354434 -0.319885 0.656962 29 6 0 5.185948 0.388883 -1.347069 30 6 0 6.375607 0.240348 -0.625631 31 6 0 7.621251 0.659712 -1.202532 32 1 0 -1.532491 -2.000840 1.057471 33 1 0 -0.306854 1.078885 1.099832 34 1 0 -1.726888 0.428199 1.950449 35 1 0 -0.157119 -2.177667 -1.668618 36 1 0 -1.813189 -2.713654 -1.315781 37 1 0 -0.436480 -3.528709 -0.552607 38 1 0 -1.008381 1.180243 -1.368701 39 1 0 -2.756862 0.021731 -2.534263 40 1 0 -5.984100 -1.260573 0.990671 41 1 0 -5.164513 -0.283335 -3.113216 42 1 0 -3.605924 2.119123 2.213707 43 1 0 3.099179 -1.311050 3.219134 44 1 0 -2.864393 4.390463 -1.198600 45 1 0 5.151009 -1.172988 2.196249 46 1 0 3.059611 0.094031 -1.333872 47 1 0 7.278054 -0.441050 1.211286 48 1 0 5.205142 0.821768 -2.340780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266567 6.291967 0.000000 5 N 5.072406 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095219 4.806143 7 N 5.961616 4.635448 6.401112 2.826704 1.353329 8 N 7.156758 4.700217 5.976143 4.774614 2.188342 9 N 9.349085 12.808710 15.744655 9.482298 11.046513 10 C 3.851486 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662323 2.937442 6.370072 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837108 3.015601 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245366 9.960892 4.363458 5.650363 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939792 3.563749 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619192 11.113432 5.147761 6.598875 25 C 7.097427 5.177601 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529540 7.780750 27 C 4.968480 8.016229 11.036015 4.832354 6.599751 28 C 6.081089 9.988957 13.518802 7.444100 8.784959 29 C 6.286963 9.376752 12.252574 6.003391 7.754148 30 C 6.760401 10.283983 13.443590 7.219256 8.774017 31 C 8.191659 11.676515 14.704052 8.447225 10.011535 32 H 2.776257 2.367994 6.076454 3.303955 4.076455 33 H 3.337246 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389775 3.352057 2.059551 35 H 4.386970 4.975544 6.949688 2.530016 5.200089 36 H 4.788836 3.939990 5.470880 3.111017 5.151858 37 H 3.828913 4.642531 7.093873 3.847498 5.928563 38 H 5.213377 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854544 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817872 3.137359 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152057 6.678618 44 H 8.044407 6.180010 6.756037 4.636191 3.129739 45 H 4.441316 8.713341 12.665432 7.041085 8.074482 46 H 4.896153 7.381597 10.107000 3.877523 5.882122 47 H 6.782588 10.856073 14.515831 8.491316 9.721741 48 H 7.107832 9.839711 12.362696 6.142998 8.014952 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687287 12.755711 0.000000 10 C 3.201410 2.981322 4.423666 10.328550 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544986 2.429677 3.603195 10.341656 1.548958 13 C 4.650864 3.361917 4.202149 11.775636 1.536026 14 C 3.033658 5.406668 6.925833 10.124832 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381873 12.881044 2.574649 17 C 5.474168 3.649799 4.515841 12.163734 2.547977 18 C 1.379111 6.024207 7.797119 6.865033 4.409204 19 C 6.841470 5.096212 4.853248 14.179846 3.864427 20 C 6.813714 4.639385 4.973792 13.520314 3.842252 21 C 6.043853 2.199906 1.323092 12.288176 3.533511 22 C 2.313861 6.500653 7.980028 7.767280 4.790544 23 C 7.379793 5.254232 5.111412 14.446204 4.328699 24 C 2.457585 6.733432 8.662263 5.389544 5.512614 25 C 6.438301 1.321959 1.355228 11.791823 4.084917 26 C 3.735692 7.968344 9.812832 4.831761 6.815851 27 C 2.839503 6.454594 8.557775 4.833002 5.541306 28 C 4.873152 8.813180 10.737650 3.509158 7.908021 29 C 4.222192 7.466565 9.599652 3.510363 6.834899 30 C 5.068685 8.590538 10.641470 2.595248 7.917376 31 C 6.469992 9.720517 11.787124 1.159870 9.238566 32 H 3.327668 4.962015 5.977792 10.939024 2.141143 33 H 2.956124 2.719295 4.199483 9.354055 2.163951 34 H 3.981884 3.304716 3.917249 10.983722 2.197570 35 H 2.805753 5.332639 7.109193 9.341770 2.828502 36 H 4.067416 5.511460 6.830731 11.087169 2.770798 37 H 3.275191 6.411638 7.883457 10.193547 3.500324 38 H 3.766396 1.995263 4.085606 9.642678 1.934788 39 H 5.244084 3.549121 4.836476 11.459457 2.711753 40 H 7.577359 5.917054 5.377182 15.022868 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368408 3.227687 2.152230 12.883728 3.923941 43 H 3.356289 7.348496 8.726859 7.732306 5.806787 44 H 7.160889 2.101082 2.149991 11.991501 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639998 7.810005 5.651286 4.737332 47 H 5.836278 9.794333 11.659160 3.490955 8.896547 48 H 4.854575 7.550443 9.738271 3.492780 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491899 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405038 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831144 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411100 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514876 7.018394 5.351132 3.585405 25 C 5.612359 3.474526 4.081988 6.530924 6.171122 26 C 6.159705 6.694674 8.324103 6.587904 4.722648 27 C 5.222597 5.699483 7.004511 5.437899 4.124357 28 C 7.352877 7.806952 9.420983 7.672587 5.972200 29 C 6.583866 6.968985 8.272482 6.705590 5.509123 30 C 7.536221 7.927373 9.399581 7.724845 6.301896 31 C 8.916898 9.250570 10.701073 9.038755 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864450 4.224428 3.066530 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715574 3.777947 3.753987 39 H 3.749003 3.882320 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709016 3.422469 5.387523 7.021650 42 H 4.986068 2.864563 3.751025 6.271493 5.564685 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862283 4.846734 46 H 4.577660 5.051710 6.142378 4.721067 3.722657 47 H 8.289017 8.733359 10.412803 8.629340 6.866486 48 H 7.050425 7.368123 8.507798 7.059174 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505453 4.151533 6.832451 4.226505 4.784603 22 C 6.653274 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677908 4.178468 7.308241 5.290152 4.840818 26 C 9.121717 9.132128 2.510230 10.487126 10.499419 27 C 8.069252 7.525556 2.483456 9.376071 8.903920 28 C 10.310133 10.120149 3.780601 11.668335 11.500411 29 C 9.387503 8.690661 3.763104 10.676166 10.057460 30 C 10.430790 9.924644 4.269820 11.755856 11.302141 31 C 11.778244 11.143845 5.705174 13.088331 12.510927 32 H 2.753041 3.846047 4.310334 3.981409 4.815991 33 H 4.137738 4.473029 3.612482 5.461310 5.725212 34 H 2.924306 4.162978 4.688559 4.204474 5.161138 35 H 4.570976 3.833101 4.107389 5.593194 4.990921 36 H 3.385754 3.000762 5.355822 4.171956 3.851592 37 H 4.564673 4.627188 4.322437 5.532258 5.581765 38 H 3.997829 2.877102 4.909814 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636694 7.082447 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562482 4.717730 8.035618 6.057846 5.271273 45 H 9.260549 9.533791 2.740514 10.626434 10.873820 46 H 7.291191 6.553954 2.671806 8.555922 7.924032 47 H 11.250140 11.155542 4.655327 12.615965 12.533509 48 H 9.712324 8.761002 4.630356 10.947196 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834504 2.538385 9.781424 0.000000 25 C 2.090525 7.713346 5.337667 8.010216 0.000000 26 C 8.959531 3.032862 11.088842 1.400356 9.212491 27 C 7.902125 3.763363 9.718278 1.400137 7.715886 28 C 9.988512 4.412963 12.186723 2.421563 10.029700 29 C 9.048542 4.946549 10.948245 2.421653 8.669336 30 C 10.029717 5.208996 12.124597 2.794298 9.784477 31 C 11.260939 6.620427 13.396122 4.229675 10.863977 32 H 4.832236 4.221902 4.843598 5.693701 5.970236 33 H 3.240225 3.838550 6.111543 4.607143 3.883935 34 H 2.645197 4.510088 5.149840 5.945713 4.135851 35 H 6.341660 4.878599 5.739963 4.914662 6.512260 36 H 6.020827 5.792179 4.341065 6.411270 6.495006 37 H 6.910523 4.658429 5.957319 5.393472 7.551775 38 H 3.706801 5.654400 5.090491 5.583099 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971232 6.017740 41 H 5.591635 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203936 3.149902 43 H 7.620462 1.079855 9.811901 2.943064 8.517496 44 H 3.134654 8.551727 5.900659 8.601805 1.080361 45 H 9.176197 2.746011 11.343089 2.161946 9.653937 46 H 7.212805 4.024191 8.803116 2.146125 6.907842 47 H 10.888805 5.076797 13.182737 3.404427 10.992151 48 H 9.315788 5.884819 11.089132 3.404744 8.698389 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748088 4.814991 6.820956 6.052628 6.952384 34 H 7.012020 6.349721 8.218303 7.659143 8.504228 35 H 6.209163 4.755866 7.159609 5.936240 7.043517 36 H 7.668906 6.417804 8.736813 7.656019 8.732629 37 H 6.493895 5.651941 7.607636 6.898579 7.785606 38 H 6.942359 5.169697 7.782335 6.244713 7.480564 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148915 10.203320 12.378840 11.530642 12.554981 41 H 11.191966 9.446553 12.120301 10.521559 11.816797 42 H 9.260714 8.437831 10.372123 9.642089 10.546212 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807635 8.157077 10.517474 8.991256 10.145410 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266283 3.314919 0.000000 34 H 9.868261 2.595271 1.778606 0.000000 35 H 8.292828 3.058508 4.276899 4.727827 0.000000 36 H 10.020033 2.493837 4.742108 4.532874 1.776047 37 H 9.104521 2.475474 4.896660 4.856702 1.774496 38 H 8.646913 4.034884 2.568281 3.478300 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914137 4.513234 6.141344 4.679421 6.470439 41 H 12.962091 5.791030 6.572843 6.161513 5.545209 42 H 11.825820 4.755008 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669507 5.284456 5.936718 44 H 11.129566 6.907429 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066095 6.642500 46 H 4.598456 5.585195 4.269185 5.814551 3.952217 47 H 2.675066 8.948872 7.736501 9.076945 8.160361 48 H 2.675715 8.056732 6.502770 8.162266 6.180798 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139674 4.681534 2.399556 0.000000 40 H 4.982737 6.188880 6.023454 4.948185 0.000000 41 H 4.513158 6.280403 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625383 6.642803 8.316917 9.352783 44 H 7.182426 8.308150 3.712038 4.569614 6.816134 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623842 5.094828 4.210657 5.939488 9.435420 47 H 9.705745 8.494645 8.828926 10.721140 13.289282 48 H 7.925074 7.345211 6.299311 8.004437 11.858915 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358837 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817651 4.765049 7.319252 4.294303 47 H 13.173597 11.225877 4.717134 11.490009 2.455647 48 H 10.456943 10.003068 6.316379 8.897054 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196462149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775131998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000271 -0.000002944 -0.000002157 2 9 0.000000252 -0.000001980 -0.000000408 3 9 -0.000000474 0.000001672 0.000000179 4 8 -0.000000310 0.000001478 0.000000348 5 7 -0.000000345 -0.000000651 0.000002783 6 7 -0.000000106 -0.000000466 -0.000001138 7 7 0.000000221 0.000000379 0.000003216 8 7 0.000000259 -0.000000896 0.000004778 9 7 -0.000000494 0.000001705 -0.000000208 10 6 0.000000025 0.000000053 0.000000378 11 6 0.000000119 -0.000000270 -0.000001489 12 6 0.000000268 -0.000001159 0.000001018 13 6 -0.000000202 0.000000582 -0.000000041 14 6 -0.000000211 0.000000925 -0.000002795 15 6 0.000000264 -0.000001015 -0.000001582 16 6 0.000000351 -0.000000509 0.000000086 17 6 -0.000000323 0.000002146 0.000000435 18 6 0.000000108 -0.000001111 -0.000001497 19 6 -0.000000294 -0.000000163 -0.000000321 20 6 -0.000000428 0.000002386 0.000000461 21 6 0.000000479 -0.000001470 0.000003615 22 6 0.000000574 -0.000002911 -0.000001721 23 6 0.000000191 0.000001313 0.000000373 24 6 0.000000183 -0.000000759 -0.000001233 25 6 -0.000000045 0.000000432 0.000005139 26 6 0.000000282 -0.000001408 -0.000001734 27 6 -0.000000198 0.000000883 -0.000000723 28 6 -0.000000135 -0.000000927 -0.000001356 29 6 -0.000000086 0.000001347 -0.000000170 30 6 -0.000000084 0.000000665 -0.000000875 31 6 0.000000064 0.000001289 -0.000000541 32 1 0.000000248 -0.000001314 -0.000001867 33 1 0.000000226 -0.000001239 0.000001433 34 1 0.000000267 -0.000002233 0.000000862 35 1 -0.000000346 0.000001866 -0.000002288 36 1 -0.000000296 0.000001499 -0.000002687 37 1 -0.000000151 0.000000599 -0.000003879 38 1 -0.000000124 0.000001681 0.000001627 39 1 -0.000000380 0.000002909 0.000000652 40 1 0.000000232 -0.000001089 -0.000000243 41 1 -0.000000566 0.000003617 0.000000709 42 1 0.000000288 -0.000002394 0.000003164 43 1 0.000000604 -0.000003762 -0.000001958 44 1 -0.000000143 0.000001371 0.000005619 45 1 0.000000354 -0.000002618 -0.000002066 46 1 -0.000000226 0.000001421 -0.000000337 47 1 0.000000240 -0.000001501 -0.000001647 48 1 -0.000000402 0.000002573 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001550 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 0.000000071 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= -1.91D-11 DEPred=-1.82D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00478 0.00605 Eigenvalues --- 0.00857 0.01006 0.01200 0.01498 0.01554 Eigenvalues --- 0.01735 0.01864 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02316 0.02324 0.02476 Eigenvalues --- 0.02522 0.02729 0.02842 0.03705 0.03922 Eigenvalues --- 0.04954 0.05185 0.05310 0.05550 0.05619 Eigenvalues --- 0.05690 0.05935 0.06500 0.06529 0.06821 Eigenvalues --- 0.07812 0.08278 0.08423 0.09323 0.12402 Eigenvalues --- 0.14396 0.15107 0.15353 0.15919 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16082 0.16173 0.16361 0.17086 Eigenvalues --- 0.17611 0.19502 0.20492 0.21971 0.22106 Eigenvalues --- 0.22779 0.23074 0.23289 0.24009 0.24034 Eigenvalues --- 0.24283 0.24756 0.24844 0.24996 0.25163 Eigenvalues --- 0.25423 0.25879 0.26264 0.26730 0.27428 Eigenvalues --- 0.28694 0.29248 0.29768 0.30715 0.32073 Eigenvalues --- 0.32603 0.32777 0.33426 0.34512 0.34550 Eigenvalues --- 0.34622 0.34696 0.34875 0.34900 0.35089 Eigenvalues --- 0.35483 0.35489 0.35506 0.35638 0.35671 Eigenvalues --- 0.35722 0.35751 0.36004 0.36060 0.36266 Eigenvalues --- 0.36378 0.40197 0.41702 0.42067 0.42689 Eigenvalues --- 0.43060 0.43500 0.44519 0.45923 0.46444 Eigenvalues --- 0.46735 0.46964 0.47438 0.47778 0.47821 Eigenvalues --- 0.48109 0.48965 0.49562 0.50086 0.51949 Eigenvalues --- 0.52324 0.53533 0.54949 0.56454 0.61185 Eigenvalues --- 0.64151 0.65464 1.28248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.82876591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04866694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 0.00000 0.00000 0.00000 0.00000 1.05639 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 0.00001 0.00001 1.97102 D14 -2.22667 0.00000 0.00000 0.00001 0.00001 -2.22666 D15 -0.16275 0.00000 0.00000 0.00001 0.00001 -0.16274 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02844 0.00000 0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 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3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00005 -0.00005 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000035 0.000004 NO Predicted change in Energy=-1.861176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707122 2.595519 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953906 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653256 3.571434 0.626073 9 7 0 8.627949 0.999007 -1.668090 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361789 0.816089 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487908 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979869 0.211883 20 6 0 -4.810252 -0.424937 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304194 2.384055 23 6 0 -5.696305 -0.785232 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795524 3.643939 -0.420674 26 6 0 5.149796 -0.724817 1.208853 27 6 0 3.986536 -0.017656 -0.784020 28 6 0 6.354429 -0.319831 0.656985 29 6 0 5.185963 0.388815 -1.347099 30 6 0 6.375613 0.240339 -0.625635 31 6 0 7.621257 0.659700 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528704 -0.552627 38 1 0 -1.008380 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260592 0.990663 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311053 3.219133 44 1 0 -2.864394 4.390471 -1.198573 45 1 0 5.150998 -1.172878 2.196296 46 1 0 3.059631 0.093923 -1.333922 47 1 0 7.278043 -0.440949 1.211331 48 1 0 5.205164 0.821651 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602032 4.266568 6.291966 0.000000 5 N 5.072399 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806150 7 N 5.961607 4.635457 6.401104 2.826701 1.353329 8 N 7.156751 4.700237 5.976140 4.774615 2.188342 9 N 9.349087 12.808717 15.744660 9.482305 11.046533 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662316 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939786 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113438 5.147766 6.598885 25 C 7.097418 5.177616 6.301224 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780732 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988954 13.518806 7.444100 8.784948 29 C 6.286966 9.376766 12.252582 6.003407 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774035 31 C 8.191661 11.676523 14.704058 8.447233 10.011554 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340740 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788840 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213367 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398381 42 H 5.817870 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152057 6.678618 44 H 8.044397 6.180025 6.756034 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074441 46 H 4.896158 7.381620 10.107009 3.877550 5.882202 47 H 6.782586 10.856064 14.515835 8.491313 9.721714 48 H 7.107836 9.839732 12.362705 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687304 12.755727 0.000000 10 C 3.201414 2.981321 4.423670 10.328557 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650868 3.361916 4.202155 11.775643 1.536027 14 C 3.033657 5.406666 6.925838 10.124825 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881050 2.574649 17 C 5.474175 3.649788 4.515836 12.163739 2.547977 18 C 1.379111 6.024208 7.797121 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639373 4.973785 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288194 3.533515 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379797 5.254225 5.111411 14.446209 4.328699 24 C 2.457585 6.733438 8.662269 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791839 4.084919 26 C 3.735697 7.968322 9.812804 4.831762 6.815848 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813164 10.737629 3.509160 7.908020 29 C 4.222189 7.466612 9.599701 3.510362 6.834915 30 C 5.068686 8.590553 10.641484 2.595248 7.917383 31 C 6.469993 9.720534 11.787140 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956134 2.719295 4.199479 9.354075 2.163952 34 H 3.981894 3.304716 3.917248 10.983742 2.197568 35 H 2.805751 5.332638 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830734 11.087161 2.770795 37 H 3.275191 6.411637 7.883462 10.193539 3.500324 38 H 3.766397 1.995259 4.085607 9.642683 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578990 13.927127 4.711021 42 H 6.368418 3.227689 2.152229 12.883748 3.923947 43 H 3.356289 7.348492 8.726855 7.732312 5.806786 44 H 7.160892 2.101082 2.149990 11.991516 4.924088 45 H 4.091015 8.426176 10.123685 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794301 11.659118 3.490958 8.896542 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672389 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514886 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159710 6.694662 8.324102 6.587922 4.722652 27 C 5.222592 5.699522 7.004523 5.437873 4.124354 28 C 7.352881 7.806946 9.420984 7.672600 5.972203 29 C 6.583862 6.969022 8.272494 6.705567 5.509122 30 C 7.536222 7.927389 9.399588 7.724841 6.301897 31 C 8.916898 9.250587 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339201 6.913906 8.605730 6.862318 4.846741 46 H 4.577651 5.051775 6.142397 4.721018 3.722652 47 H 8.289024 8.733341 10.412801 8.629363 6.866489 48 H 7.050417 7.368175 8.507813 7.059137 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226509 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251502 9.140424 25 C 4.677916 4.178462 7.308241 5.290158 4.840810 26 C 9.121714 9.132131 2.510230 10.487126 10.499424 27 C 8.069263 7.525565 2.483457 9.376082 8.903928 28 C 10.310132 10.120153 3.780601 11.668336 11.500415 29 C 9.387515 8.690670 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088337 12.510934 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688569 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385751 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914957 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924042 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712340 8.761014 4.630357 10.947210 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834513 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010221 0.000000 26 C 8.959509 3.032858 11.088844 1.400356 9.212464 27 C 7.902173 3.763369 9.718286 1.400137 7.715934 28 C 9.988497 4.412961 12.186726 2.421563 10.029680 29 C 9.048590 4.946554 10.948254 2.421653 8.669385 30 C 10.029733 5.208998 12.124603 2.794299 9.784491 31 C 11.260957 6.620430 13.396128 4.229676 10.863992 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607155 3.883933 34 H 2.645197 4.510093 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393471 7.551777 38 H 3.706802 5.654393 5.090494 5.583099 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193914 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203948 3.149902 43 H 7.620460 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551720 5.900658 8.601808 1.080361 45 H 9.176149 2.746002 11.343091 2.161946 9.653884 46 H 7.212886 4.024200 8.803128 2.146125 6.907929 47 H 10.888771 5.076793 13.182738 3.404427 10.992111 48 H 9.315860 5.884826 11.089143 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748072 4.815041 6.820948 6.052674 6.952404 34 H 7.012013 6.349760 8.218301 7.659181 8.504247 35 H 6.209180 4.755834 7.159621 5.936212 7.043511 36 H 7.668923 6.417779 8.736825 7.655996 8.732624 37 H 6.493923 5.651906 7.607656 6.898548 7.785601 38 H 6.942344 5.169720 7.782324 6.244735 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260696 8.437880 10.372112 9.642137 10.546231 43 H 2.930859 4.299478 4.259552 5.300443 5.284324 44 H 9.807605 8.157125 10.517450 8.991305 10.145422 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314919 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104514 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161502 5.545224 42 H 11.825841 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936720 44 H 11.129580 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005070 7.066069 6.642535 46 H 4.598456 5.585187 4.269268 5.814612 3.952156 47 H 2.675067 8.948876 7.736479 9.076932 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180754 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831117 5.625389 6.642796 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816144 45 H 7.950383 6.657805 7.495617 9.291911 11.200519 46 H 5.623796 5.094764 4.210705 5.939499 9.435436 47 H 9.705767 8.494680 8.828907 10.721143 13.289278 48 H 7.925037 7.345160 6.299348 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598382 0.000000 44 H 5.549824 4.165655 9.358830 0.000000 45 H 11.635811 9.355285 2.296792 10.330659 0.000000 46 H 8.422874 7.817730 4.765063 7.319339 4.294304 47 H 13.173604 11.225847 4.717125 11.489965 2.455646 48 H 10.456950 10.003138 6.316392 8.897135 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190952803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769622987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2528 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000517 -0.000003024 -0.000001887 2 9 0.000000322 -0.000002016 -0.000000382 3 9 -0.000000196 0.000001659 0.000000253 4 8 -0.000000166 0.000001413 0.000000599 5 7 0.000000353 -0.000000858 0.000002761 6 7 0.000000130 -0.000000266 -0.000001490 7 7 -0.000000167 0.000000515 0.000003734 8 7 0.000000097 -0.000000543 0.000004838 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000053 0.000000193 -0.000000013 11 6 -0.000000009 -0.000000385 -0.000001588 12 6 0.000000185 -0.000001155 0.000001383 13 6 -0.000000039 0.000000518 0.000000247 14 6 -0.000000194 0.000001070 -0.000002599 15 6 0.000000061 -0.000001090 -0.000001601 16 6 -0.000000008 -0.000000522 -0.000000252 17 6 -0.000000289 0.000001998 0.000000422 18 6 0.000000259 -0.000001396 -0.000001452 19 6 0.000000131 -0.000000212 -0.000000002 20 6 -0.000000339 0.000002475 0.000000451 21 6 0.000000225 -0.000001499 0.000003522 22 6 0.000000307 -0.000002719 -0.000001902 23 6 -0.000000321 0.000001320 0.000000189 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000038 0.000000520 0.000004572 26 6 0.000000147 -0.000001511 -0.000001591 27 6 -0.000000083 0.000000759 -0.000000534 28 6 0.000000255 -0.000000840 -0.000001421 29 6 -0.000000327 0.000001483 -0.000000468 30 6 -0.000000135 0.000000535 -0.000000629 31 6 -0.000000284 0.000001220 -0.000000471 32 1 0.000000129 -0.000001170 -0.000001939 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000388 -0.000002230 0.000000918 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001503 -0.000002682 37 1 -0.000000134 0.000000613 -0.000003848 38 1 -0.000000247 0.000001478 0.000001649 39 1 -0.000000486 0.000002899 0.000000591 40 1 0.000000138 -0.000001061 -0.000000297 41 1 -0.000000533 0.000003599 0.000000679 42 1 0.000000484 -0.000002561 0.000003162 43 1 0.000000525 -0.000003748 -0.000001933 44 1 -0.000000154 0.000001390 0.000005637 45 1 0.000000392 -0.000002641 -0.000002175 46 1 -0.000000221 0.000001490 -0.000000320 47 1 0.000000198 -0.000001549 -0.000001698 48 1 -0.000000391 0.000002590 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001548 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 0.000000043 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= 5.46D-12 DEPred=-1.86D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00236 0.00300 0.00358 0.00460 0.00607 Eigenvalues --- 0.00855 0.01008 0.01187 0.01498 0.01554 Eigenvalues --- 0.01733 0.01863 0.01959 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02316 0.02325 0.02473 Eigenvalues --- 0.02521 0.02726 0.02841 0.03747 0.03916 Eigenvalues --- 0.04953 0.05158 0.05329 0.05575 0.05619 Eigenvalues --- 0.05691 0.05942 0.06503 0.06536 0.06810 Eigenvalues --- 0.07811 0.08248 0.08340 0.09325 0.12397 Eigenvalues --- 0.14455 0.14802 0.15375 0.15915 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16087 0.16174 0.16359 0.17090 Eigenvalues --- 0.17575 0.19434 0.20493 0.21967 0.22179 Eigenvalues --- 0.22774 0.23154 0.23299 0.23988 0.24063 Eigenvalues --- 0.24284 0.24751 0.24846 0.24997 0.25176 Eigenvalues --- 0.25407 0.25880 0.26262 0.26732 0.27508 Eigenvalues --- 0.28670 0.29291 0.29796 0.30534 0.32046 Eigenvalues --- 0.32598 0.32710 0.33669 0.34513 0.34550 Eigenvalues --- 0.34611 0.34690 0.34757 0.34893 0.35084 Eigenvalues --- 0.35482 0.35490 0.35505 0.35640 0.35658 Eigenvalues --- 0.35717 0.35771 0.36002 0.36054 0.36281 Eigenvalues --- 0.36389 0.40274 0.41602 0.42075 0.42680 Eigenvalues --- 0.42955 0.43497 0.44567 0.45910 0.46520 Eigenvalues --- 0.46749 0.46894 0.47435 0.47771 0.47844 Eigenvalues --- 0.48103 0.49116 0.49566 0.50085 0.51907 Eigenvalues --- 0.52333 0.53524 0.54961 0.56455 0.61220 Eigenvalues --- 0.63950 0.65602 1.28180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.45906727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36051293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.880354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707124 2.595524 2 9 0 -3.549905 -0.986225 1.770207 3 9 0 -6.992730 -0.953919 -1.394680 4 8 0 -0.814900 0.232475 -1.269219 5 7 0 -2.113598 2.018087 0.699664 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422808 8 7 0 -3.653253 3.571435 0.626051 9 7 0 8.627943 0.999022 -1.668082 10 6 0 -1.513029 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361781 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562560 -0.891184 15 6 0 0.487906 -1.412395 0.896642 16 6 0 -3.943215 -0.798703 0.489568 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986626 1.076201 19 6 0 -5.286717 -0.979860 0.211890 20 6 0 -4.810249 -0.424959 -2.099533 21 6 0 -3.197498 2.528926 1.301354 22 6 0 2.414572 -1.304196 2.384058 23 6 0 -5.696303 -0.785240 -1.097855 24 6 0 3.951397 -0.574436 0.500173 25 6 0 -2.795520 3.643936 -0.420697 26 6 0 5.149801 -0.724876 1.208829 27 6 0 3.986523 -0.017592 -0.783990 28 6 0 6.354434 -0.319885 0.656962 29 6 0 5.185948 0.388884 -1.347068 30 6 0 6.375606 0.240349 -0.625630 31 6 0 7.621250 0.659713 -1.202532 32 1 0 -1.532491 -2.000840 1.057471 33 1 0 -0.306853 1.078885 1.099831 34 1 0 -1.726888 0.428200 1.950448 35 1 0 -0.157120 -2.177667 -1.668617 36 1 0 -1.813189 -2.713654 -1.315781 37 1 0 -0.436481 -3.528709 -0.552606 38 1 0 -1.008381 1.180243 -1.368701 39 1 0 -2.756862 0.021731 -2.534263 40 1 0 -5.984100 -1.260572 0.990672 41 1 0 -5.164513 -0.283336 -3.113215 42 1 0 -3.605923 2.119123 2.213706 43 1 0 3.099179 -1.311051 3.219134 44 1 0 -2.864393 4.390463 -1.198600 45 1 0 5.151009 -1.172990 2.196248 46 1 0 3.059610 0.094032 -1.333871 47 1 0 7.278054 -0.441051 1.211286 48 1 0 5.205142 0.821770 -2.340779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266567 6.291967 0.000000 5 N 5.072407 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095219 4.806142 7 N 5.961617 4.635448 6.401112 2.826704 1.353329 8 N 7.156759 4.700217 5.976143 4.774614 2.188342 9 N 9.349085 12.808709 15.744654 9.482298 11.046512 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662323 2.937442 6.370072 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837108 3.015601 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939793 3.563748 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619192 11.113432 5.147761 6.598874 25 C 7.097427 5.177601 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529540 7.780749 27 C 4.968480 8.016228 11.036015 4.832354 6.599749 28 C 6.081089 9.988956 13.518802 7.444100 8.784959 29 C 6.286962 9.376751 12.252574 6.003391 7.754146 30 C 6.760400 10.283983 13.443590 7.219256 8.774016 31 C 8.191659 11.676515 14.704051 8.447225 10.011533 32 H 2.776256 2.367994 6.076454 3.303955 4.076455 33 H 3.337247 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389775 3.352057 2.059551 35 H 4.386970 4.975545 6.949688 2.530016 5.200089 36 H 4.788836 3.939990 5.470880 3.111017 5.151858 37 H 3.828913 4.642531 7.093873 3.847498 5.928563 38 H 5.213377 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854544 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817872 3.137359 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152057 6.678618 44 H 8.044408 6.180010 6.756037 4.636191 3.129739 45 H 4.441316 8.713341 12.665431 7.041085 8.074482 46 H 4.896153 7.381596 10.106999 3.877522 5.882121 47 H 6.782588 10.856072 14.515831 8.491316 9.721741 48 H 7.107832 9.839711 12.362695 6.142997 8.014950 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611704 10.687286 12.755709 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544986 2.429677 3.603195 10.341655 1.548958 13 C 4.650864 3.361917 4.202149 11.775636 1.536026 14 C 3.033659 5.406668 6.925833 10.124832 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381872 12.881043 2.574649 17 C 5.474168 3.649799 4.515841 12.163734 2.547977 18 C 1.379111 6.024207 7.797119 6.865033 4.409204 19 C 6.841470 5.096212 4.853248 14.179846 3.864427 20 C 6.813714 4.639385 4.973792 13.520314 3.842252 21 C 6.043852 2.199906 1.323092 12.288174 3.533511 22 C 2.313861 6.500654 7.980028 7.767280 4.790544 23 C 7.379793 5.254232 5.111412 14.446203 4.328699 24 C 2.457585 6.733431 8.662262 5.389544 5.512614 25 C 6.438300 1.321959 1.355228 11.791822 4.084917 26 C 3.735692 7.968344 9.812831 4.831761 6.815850 27 C 2.839503 6.454593 8.557773 4.833002 5.541306 28 C 4.873152 8.813179 10.737649 3.509158 7.908020 29 C 4.222192 7.466564 9.599650 3.510363 6.834899 30 C 5.068685 8.590537 10.641469 2.595248 7.917375 31 C 6.469992 9.720516 11.787122 1.159870 9.238566 32 H 3.327668 4.962015 5.977792 10.939024 2.141143 33 H 2.956124 2.719295 4.199483 9.354053 2.163951 34 H 3.981883 3.304716 3.917249 10.983721 2.197570 35 H 2.805753 5.332640 7.109193 9.341771 2.828502 36 H 4.067416 5.511460 6.830731 11.087169 2.770798 37 H 3.275191 6.411638 7.883457 10.193548 3.500324 38 H 3.766396 1.995263 4.085606 9.642677 1.934788 39 H 5.244084 3.549121 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377182 15.022867 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368407 3.227687 2.152230 12.883726 3.923941 43 H 3.356289 7.348496 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991500 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639996 7.810003 5.651286 4.737332 47 H 5.836278 9.794333 11.659159 3.490955 8.896547 48 H 4.854575 7.550441 9.738269 3.492780 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405038 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831144 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411100 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514875 7.018394 5.351132 3.585405 25 C 5.612359 3.474526 4.081988 6.530924 6.171122 26 C 6.159705 6.694673 8.324102 6.587904 4.722648 27 C 5.222597 5.699482 7.004511 5.437899 4.124357 28 C 7.352877 7.806952 9.420983 7.672587 5.972200 29 C 6.583866 6.968984 8.272481 6.705590 5.509123 30 C 7.536221 7.927372 9.399581 7.724845 6.301896 31 C 8.916898 9.250569 10.701072 9.038755 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864450 4.224428 3.066530 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753987 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709016 3.422469 5.387523 7.021650 42 H 4.986068 2.864563 3.751025 6.271493 5.564685 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051709 6.142378 4.721067 3.722657 47 H 8.289017 8.733359 10.412802 8.629340 6.866486 48 H 7.050425 7.368122 8.507797 7.059175 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505453 4.151534 6.832450 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290152 4.840818 26 C 9.121716 9.132128 2.510230 10.487125 10.499419 27 C 8.069251 7.525555 2.483456 9.376071 8.903920 28 C 10.310133 10.120149 3.780601 11.668335 11.500410 29 C 9.387502 8.690661 3.763104 10.676166 10.057460 30 C 10.430789 9.924643 4.269820 11.755855 11.302141 31 C 11.778243 11.143845 5.705174 13.088331 12.510927 32 H 2.753041 3.846047 4.310334 3.981409 4.815991 33 H 4.137739 4.473029 3.612481 5.461310 5.725212 34 H 2.924306 4.162978 4.688559 4.204474 5.161138 35 H 4.570976 3.833101 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355822 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909814 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636694 7.082447 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562482 4.717730 8.035618 6.057846 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291191 6.553954 2.671805 8.555922 7.924031 47 H 11.250140 11.155542 4.655327 12.615965 12.533509 48 H 9.712323 8.761002 4.630356 10.947195 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834504 2.538385 9.781424 0.000000 25 C 2.090525 7.713346 5.337667 8.010216 0.000000 26 C 8.959530 3.032862 11.088842 1.400356 9.212491 27 C 7.902124 3.763363 9.718277 1.400137 7.715884 28 C 9.988512 4.412963 12.186722 2.421563 10.029700 29 C 9.048541 4.946549 10.948245 2.421653 8.669334 30 C 10.029715 5.208996 12.124596 2.794298 9.784476 31 C 11.260938 6.620427 13.396122 4.229675 10.863975 32 H 4.832236 4.221902 4.843598 5.693701 5.970236 33 H 3.240225 3.838550 6.111543 4.607142 3.883935 34 H 2.645197 4.510088 5.149840 5.945712 4.135851 35 H 6.341660 4.878599 5.739963 4.914662 6.512260 36 H 6.020827 5.792179 4.341065 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393472 7.551775 38 H 3.706801 5.654400 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971232 6.017740 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203935 3.149902 43 H 7.620462 1.079855 9.811901 2.943064 8.517497 44 H 3.134654 8.551727 5.900659 8.601804 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653937 46 H 7.212803 4.024191 8.803116 2.146125 6.907840 47 H 10.888804 5.076797 13.182737 3.404427 10.992151 48 H 9.315786 5.884819 11.089132 3.404744 8.698387 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748087 4.814989 6.820956 6.052626 6.952383 34 H 7.012020 6.349719 8.218302 7.659142 8.504227 35 H 6.209163 4.755866 7.159609 5.936240 7.043517 36 H 7.668906 6.417804 8.736813 7.656020 8.732629 37 H 6.493895 5.651942 7.607636 6.898580 7.785606 38 H 6.942359 5.169696 7.782335 6.244712 7.480564 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148915 10.203320 12.378839 11.530642 12.554981 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260713 8.437830 10.372123 9.642087 10.546211 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807635 8.157076 10.517473 8.991254 10.145409 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266281 3.314919 0.000000 34 H 9.868260 2.595271 1.778606 0.000000 35 H 8.292828 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104521 2.475474 4.896660 4.856702 1.774496 38 H 8.646913 4.034884 2.568281 3.478300 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914136 4.513234 6.141344 4.679421 6.470439 41 H 12.962091 5.791030 6.572843 6.161513 5.545209 42 H 11.825819 4.755008 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669507 5.284456 5.936718 44 H 11.129565 6.907429 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269183 5.814550 3.952218 47 H 2.675066 8.948872 7.736501 9.076945 8.160361 48 H 2.675715 8.056732 6.502769 8.162264 6.180799 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681534 2.399556 0.000000 40 H 4.982737 6.188880 6.023454 4.948185 0.000000 41 H 4.513158 6.280403 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642803 8.316917 9.352783 44 H 7.182426 8.308150 3.712038 4.569614 6.816134 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623843 5.094829 4.210656 5.939488 9.435420 47 H 9.705745 8.494645 8.828926 10.721140 13.289282 48 H 7.925075 7.345212 6.299310 8.004437 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358837 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817649 4.765048 7.319250 4.294303 47 H 13.173597 11.225876 4.717134 11.490008 2.455647 48 H 10.456943 10.003066 6.316379 8.897051 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196698808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775368649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2256 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000266 -0.000002939 -0.000002159 2 9 0.000000251 -0.000001981 -0.000000406 3 9 -0.000000479 0.000001671 0.000000177 4 8 -0.000000309 0.000001476 0.000000348 5 7 -0.000000352 -0.000000652 0.000002786 6 7 -0.000000109 -0.000000469 -0.000001132 7 7 0.000000217 0.000000373 0.000003210 8 7 0.000000260 -0.000000901 0.000004771 9 7 -0.000000500 0.000001704 -0.000000206 10 6 0.000000026 0.000000052 0.000000383 11 6 0.000000122 -0.000000269 -0.000001490 12 6 0.000000272 -0.000001159 0.000001013 13 6 -0.000000204 0.000000582 -0.000000046 14 6 -0.000000212 0.000000924 -0.000002797 15 6 0.000000267 -0.000001015 -0.000001582 16 6 0.000000356 -0.000000509 0.000000089 17 6 -0.000000323 0.000002147 0.000000435 18 6 0.000000106 -0.000001104 -0.000001497 19 6 -0.000000301 -0.000000163 -0.000000327 20 6 -0.000000430 0.000002385 0.000000462 21 6 0.000000487 -0.000001470 0.000003615 22 6 0.000000577 -0.000002917 -0.000001720 23 6 0.000000199 0.000001314 0.000000377 24 6 0.000000186 -0.000000760 -0.000001232 25 6 -0.000000044 0.000000440 0.000005148 26 6 0.000000284 -0.000001406 -0.000001737 27 6 -0.000000199 0.000000884 -0.000000727 28 6 -0.000000141 -0.000000928 -0.000001356 29 6 -0.000000084 0.000001345 -0.000000165 30 6 -0.000000085 0.000000666 -0.000000876 31 6 0.000000071 0.000001291 -0.000000544 32 1 0.000000250 -0.000001316 -0.000001866 33 1 0.000000227 -0.000001238 0.000001435 34 1 0.000000265 -0.000002233 0.000000861 35 1 -0.000000346 0.000001866 -0.000002287 36 1 -0.000000296 0.000001499 -0.000002687 37 1 -0.000000150 0.000000599 -0.000003880 38 1 -0.000000124 0.000001683 0.000001629 39 1 -0.000000380 0.000002908 0.000000653 40 1 0.000000233 -0.000001089 -0.000000242 41 1 -0.000000567 0.000003617 0.000000710 42 1 0.000000285 -0.000002392 0.000003164 43 1 0.000000605 -0.000003762 -0.000001958 44 1 -0.000000144 0.000001371 0.000005619 45 1 0.000000353 -0.000002619 -0.000002064 46 1 -0.000000226 0.000001421 -0.000000337 47 1 0.000000241 -0.000001501 -0.000001646 48 1 -0.000000402 0.000002573 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001550 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 0.000000073 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= 4.09D-12 DEPred=-1.88D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00478 0.00605 Eigenvalues --- 0.00856 0.01006 0.01201 0.01498 0.01555 Eigenvalues --- 0.01736 0.01864 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02318 0.02324 0.02476 Eigenvalues --- 0.02522 0.02729 0.02844 0.03723 0.03923 Eigenvalues --- 0.04955 0.05184 0.05311 0.05550 0.05619 Eigenvalues --- 0.05690 0.05936 0.06500 0.06532 0.06821 Eigenvalues --- 0.07815 0.08279 0.08425 0.09323 0.12405 Eigenvalues --- 0.14392 0.15102 0.15351 0.15920 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16032 0.16082 0.16174 0.16362 0.17087 Eigenvalues --- 0.17613 0.19500 0.20502 0.21970 0.22107 Eigenvalues --- 0.22780 0.23081 0.23288 0.24010 0.24034 Eigenvalues --- 0.24284 0.24754 0.24845 0.24997 0.25160 Eigenvalues --- 0.25434 0.25879 0.26270 0.26737 0.27429 Eigenvalues --- 0.28696 0.29249 0.29769 0.30717 0.32077 Eigenvalues --- 0.32604 0.32777 0.33435 0.34512 0.34550 Eigenvalues --- 0.34623 0.34695 0.34877 0.34900 0.35090 Eigenvalues --- 0.35483 0.35489 0.35505 0.35638 0.35672 Eigenvalues --- 0.35722 0.35756 0.36004 0.36060 0.36267 Eigenvalues --- 0.36381 0.40195 0.41702 0.42067 0.42691 Eigenvalues --- 0.43061 0.43500 0.44516 0.45926 0.46440 Eigenvalues --- 0.46733 0.46966 0.47442 0.47776 0.47822 Eigenvalues --- 0.48109 0.48954 0.49568 0.50090 0.51950 Eigenvalues --- 0.52326 0.53532 0.54952 0.56454 0.61185 Eigenvalues --- 0.64150 0.65477 1.28253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.03427814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04803502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 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2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00005 -0.00005 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.931728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707123 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653256 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137166 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487908 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979869 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304195 2.384055 23 6 0 -5.696305 -0.785232 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795524 3.643939 -0.420674 26 6 0 5.149795 -0.724817 1.208853 27 6 0 3.986536 -0.017656 -0.784020 28 6 0 6.354429 -0.319830 0.656985 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375613 0.240339 -0.625635 31 6 0 7.621257 0.659700 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008380 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260591 0.990663 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311054 3.219133 44 1 0 -2.864394 4.390472 -1.198573 45 1 0 5.150998 -1.172877 2.196297 46 1 0 3.059631 0.093922 -1.333922 47 1 0 7.278043 -0.440948 1.211331 48 1 0 5.205164 0.821651 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806150 7 N 5.961607 4.635457 6.401104 2.826701 1.353329 8 N 7.156751 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808717 15.744660 9.482305 11.046532 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113438 5.147766 6.598884 25 C 7.097418 5.177616 6.301224 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780731 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988954 13.518806 7.444100 8.784948 29 C 6.286966 9.376766 12.252582 6.003407 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191661 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340740 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817870 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152057 6.678618 44 H 8.044398 6.180025 6.756034 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074440 46 H 4.896158 7.381620 10.107009 3.877550 5.882202 47 H 6.782586 10.856064 14.515835 8.491313 9.721714 48 H 7.107836 9.839732 12.362705 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687303 12.755727 0.000000 10 C 3.201414 2.981321 4.423670 10.328557 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775643 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649788 4.515836 12.163739 2.547977 18 C 1.379111 6.024208 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288193 3.533515 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379797 5.254225 5.111411 14.446209 4.328699 24 C 2.457585 6.733438 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791838 4.084919 26 C 3.735697 7.968321 9.812804 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813163 10.737628 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641484 2.595248 7.917383 31 C 6.469993 9.720533 11.787139 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956134 2.719295 4.199479 9.354075 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332638 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830734 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766397 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578990 13.927127 4.711021 42 H 6.368418 3.227689 2.152229 12.883748 3.923947 43 H 3.356289 7.348492 8.726855 7.732312 5.806786 44 H 7.160891 2.101082 2.149990 11.991515 4.924088 45 H 4.091015 8.426176 10.123684 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794300 11.659118 3.490958 8.896541 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672389 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694662 8.324102 6.587922 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806946 9.420984 7.672600 5.972203 29 C 6.583862 6.969022 8.272494 6.705567 5.509121 30 C 7.536222 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751031 6.271501 5.564692 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339201 6.913906 8.605730 6.862318 4.846741 46 H 4.577650 5.051775 6.142397 4.721018 3.722652 47 H 8.289024 8.733341 10.412800 8.629363 6.866489 48 H 7.050417 7.368175 8.507813 7.059137 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840810 26 C 9.121714 9.132131 2.510230 10.487126 10.499424 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120153 3.780601 11.668336 11.500415 29 C 9.387515 8.690670 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914957 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947210 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834513 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010221 0.000000 26 C 8.959508 3.032858 11.088844 1.400356 9.212464 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988496 4.412961 12.186725 2.421563 10.029679 29 C 9.048589 4.946554 10.948254 2.421653 8.669385 30 C 10.029732 5.208998 12.124603 2.794299 9.784490 31 C 11.260957 6.620430 13.396128 4.229676 10.863992 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607155 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393471 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620460 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551720 5.900658 8.601808 1.080361 45 H 9.176148 2.746002 11.343091 2.161946 9.653883 46 H 7.212886 4.024200 8.803128 2.146125 6.907929 47 H 10.888770 5.076793 13.182738 3.404427 10.992110 48 H 9.315860 5.884826 11.089143 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748072 4.815040 6.820948 6.052674 6.952403 34 H 7.012013 6.349760 8.218301 7.659181 8.504247 35 H 6.209180 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732624 37 H 6.493923 5.651906 7.607657 6.898548 7.785601 38 H 6.942344 5.169720 7.782324 6.244735 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260696 8.437880 10.372111 9.642136 10.546231 43 H 2.930859 4.299478 4.259552 5.300443 5.284324 44 H 9.807605 8.157125 10.517449 8.991305 10.145422 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314919 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161502 5.545224 42 H 11.825840 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129580 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005070 7.066069 6.642535 46 H 4.598456 5.585187 4.269268 5.814612 3.952156 47 H 2.675067 8.948876 7.736478 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625389 6.642796 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816144 45 H 7.950384 6.657806 7.495617 9.291911 11.200519 46 H 5.623796 5.094763 4.210705 5.939499 9.435436 47 H 9.705768 8.494680 8.828906 10.721143 13.289278 48 H 7.925037 7.345160 6.299348 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549824 4.165655 9.358830 0.000000 45 H 11.635812 9.355285 2.296792 10.330658 0.000000 46 H 8.422874 7.817730 4.765064 7.319339 4.294304 47 H 13.173604 11.225846 4.717124 11.489964 2.455646 48 H 10.456950 10.003138 6.316392 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190964074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769634261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2365 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000518 -0.000003027 -0.000001888 2 9 0.000000322 -0.000002015 -0.000000383 3 9 -0.000000195 0.000001660 0.000000253 4 8 -0.000000166 0.000001415 0.000000599 5 7 0.000000349 -0.000000857 0.000002755 6 7 0.000000132 -0.000000266 -0.000001491 7 7 -0.000000160 0.000000518 0.000003736 8 7 0.000000099 -0.000000540 0.000004843 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000054 0.000000193 -0.000000013 11 6 -0.000000010 -0.000000385 -0.000001588 12 6 0.000000184 -0.000001155 0.000001383 13 6 -0.000000039 0.000000519 0.000000248 14 6 -0.000000194 0.000001071 -0.000002599 15 6 0.000000059 -0.000001089 -0.000001600 16 6 -0.000000008 -0.000000522 -0.000000251 17 6 -0.000000288 0.000001998 0.000000423 18 6 0.000000259 -0.000001400 -0.000001452 19 6 0.000000133 -0.000000212 -0.000000001 20 6 -0.000000340 0.000002475 0.000000451 21 6 0.000000224 -0.000001499 0.000003524 22 6 0.000000306 -0.000002715 -0.000001901 23 6 -0.000000321 0.000001319 0.000000188 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000036 0.000000511 0.000004569 26 6 0.000000146 -0.000001512 -0.000001591 27 6 -0.000000084 0.000000759 -0.000000531 28 6 0.000000256 -0.000000839 -0.000001422 29 6 -0.000000328 0.000001484 -0.000000469 30 6 -0.000000135 0.000000534 -0.000000627 31 6 -0.000000284 0.000001220 -0.000000471 32 1 0.000000129 -0.000001171 -0.000001939 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000387 -0.000002230 0.000000918 35 1 -0.000000306 0.000001886 -0.000002404 36 1 -0.000000256 0.000001503 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003848 38 1 -0.000000247 0.000001478 0.000001647 39 1 -0.000000486 0.000002899 0.000000590 40 1 0.000000138 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000483 -0.000002562 0.000003162 43 1 0.000000525 -0.000003747 -0.000001933 44 1 -0.000000153 0.000001389 0.000005637 45 1 0.000000392 -0.000002642 -0.000002175 46 1 -0.000000221 0.000001490 -0.000000320 47 1 0.000000197 -0.000001549 -0.000001698 48 1 -0.000000391 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001548 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 0.000000043 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= 1.23D-11 DEPred=-1.93D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00236 0.00300 0.00358 0.00460 0.00607 Eigenvalues --- 0.00854 0.01009 0.01188 0.01498 0.01555 Eigenvalues --- 0.01734 0.01863 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02317 0.02326 0.02473 Eigenvalues --- 0.02522 0.02726 0.02843 0.03761 0.03916 Eigenvalues --- 0.04954 0.05157 0.05330 0.05575 0.05619 Eigenvalues --- 0.05692 0.05943 0.06503 0.06538 0.06810 Eigenvalues --- 0.07814 0.08247 0.08343 0.09325 0.12401 Eigenvalues --- 0.14451 0.14794 0.15375 0.15916 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16087 0.16175 0.16361 0.17091 Eigenvalues --- 0.17577 0.19430 0.20502 0.21966 0.22181 Eigenvalues --- 0.22776 0.23162 0.23298 0.23988 0.24063 Eigenvalues --- 0.24285 0.24749 0.24847 0.24998 0.25174 Eigenvalues --- 0.25418 0.25880 0.26268 0.26740 0.27511 Eigenvalues --- 0.28671 0.29294 0.29800 0.30536 0.32050 Eigenvalues --- 0.32599 0.32711 0.33678 0.34513 0.34549 Eigenvalues --- 0.34613 0.34689 0.34758 0.34893 0.35085 Eigenvalues --- 0.35483 0.35490 0.35504 0.35640 0.35658 Eigenvalues --- 0.35717 0.35776 0.36002 0.36054 0.36282 Eigenvalues --- 0.36392 0.40273 0.41604 0.42075 0.42681 Eigenvalues --- 0.42955 0.43497 0.44565 0.45912 0.46518 Eigenvalues --- 0.46747 0.46897 0.47438 0.47770 0.47845 Eigenvalues --- 0.48104 0.49105 0.49574 0.50088 0.51907 Eigenvalues --- 0.52336 0.53523 0.54963 0.56456 0.61222 Eigenvalues --- 0.63948 0.65612 1.28184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.51430296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36432635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02913 D11 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-0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.935135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707125 2.595524 2 9 0 -3.549905 -0.986225 1.770208 3 9 0 -6.992730 -0.953919 -1.394680 4 8 0 -0.814900 0.232475 -1.269219 5 7 0 -2.113598 2.018087 0.699664 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422808 8 7 0 -3.653252 3.571435 0.626051 9 7 0 8.627943 0.999023 -1.668082 10 6 0 -1.513029 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361781 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562560 -0.891184 15 6 0 0.487905 -1.412395 0.896642 16 6 0 -3.943215 -0.798702 0.489568 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986626 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099533 21 6 0 -3.197498 2.528926 1.301354 22 6 0 2.414572 -1.304196 2.384057 23 6 0 -5.696304 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420697 26 6 0 5.149800 -0.724876 1.208829 27 6 0 3.986522 -0.017591 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388885 -1.347068 30 6 0 6.375606 0.240349 -0.625630 31 6 0 7.621250 0.659713 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306853 1.078885 1.099831 34 1 0 -1.726887 0.428200 1.950448 35 1 0 -0.157120 -2.177668 -1.668617 36 1 0 -1.813189 -2.713655 -1.315781 37 1 0 -0.436481 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260571 0.990672 41 1 0 -5.164513 -0.283336 -3.113215 42 1 0 -3.605923 2.119124 2.213706 43 1 0 3.099179 -1.311052 3.219134 44 1 0 -2.864392 4.390462 -1.198601 45 1 0 5.151009 -1.172991 2.196248 46 1 0 3.059610 0.094033 -1.333871 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821772 -2.340779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266567 6.291967 0.000000 5 N 5.072407 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095219 4.806142 7 N 5.961617 4.635448 6.401112 2.826704 1.353329 8 N 7.156759 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808709 15.744654 9.482298 11.046511 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837108 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939793 3.563748 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619192 11.113432 5.147761 6.598874 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529540 7.780749 27 C 4.968480 8.016228 11.036015 4.832353 6.599748 28 C 6.081089 9.988956 13.518802 7.444100 8.784958 29 C 6.286962 9.376751 12.252574 6.003391 7.754145 30 C 6.760400 10.283982 13.443590 7.219256 8.774015 31 C 8.191659 11.676514 14.704051 8.447225 10.011533 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337248 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389776 3.352057 2.059551 35 H 4.386970 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151858 37 H 3.828912 4.642532 7.093873 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817872 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152057 6.678618 44 H 8.044408 6.180010 6.756036 4.636191 3.129739 45 H 4.441316 8.713341 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877522 5.882119 47 H 6.782588 10.856072 14.515831 8.491316 9.721740 48 H 7.107832 9.839710 12.362695 6.142997 8.014949 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611704 10.687285 12.755708 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341654 1.548958 13 C 4.650864 3.361917 4.202149 11.775636 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381872 12.881043 2.574649 17 C 5.474168 3.649799 4.515841 12.163734 2.547977 18 C 1.379111 6.024207 7.797119 6.865033 4.409204 19 C 6.841470 5.096212 4.853248 14.179846 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043852 2.199906 1.323092 12.288173 3.533511 22 C 2.313861 6.500654 7.980028 7.767280 4.790544 23 C 7.379792 5.254232 5.111412 14.446203 4.328699 24 C 2.457585 6.733431 8.662261 5.389544 5.512614 25 C 6.438300 1.321959 1.355228 11.791821 4.084917 26 C 3.735692 7.968343 9.812831 4.831761 6.815850 27 C 2.839503 6.454592 8.557773 4.833002 5.541306 28 C 4.873152 8.813179 10.737648 3.509158 7.908020 29 C 4.222192 7.466563 9.599649 3.510363 6.834899 30 C 5.068685 8.590536 10.641468 2.595248 7.917375 31 C 6.469992 9.720515 11.787121 1.159870 9.238566 32 H 3.327668 4.962015 5.977792 10.939024 2.141143 33 H 2.956123 2.719295 4.199483 9.354052 2.163951 34 H 3.981883 3.304716 3.917249 10.983720 2.197570 35 H 2.805753 5.332640 7.109193 9.341771 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275191 6.411638 7.883457 10.193548 3.500324 38 H 3.766396 1.995263 4.085606 9.642677 1.934788 39 H 5.244084 3.549121 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377182 15.022867 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368407 3.227687 2.152231 12.883725 3.923941 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991499 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639995 7.810002 5.651286 4.737331 47 H 5.836278 9.794333 11.659159 3.490955 8.896546 48 H 4.854575 7.550439 9.738268 3.492780 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411100 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514875 7.018394 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530924 6.171122 26 C 6.159705 6.694673 8.324102 6.587904 4.722648 27 C 5.222597 5.699481 7.004511 5.437900 4.124357 28 C 7.352877 7.806951 9.420983 7.672587 5.972200 29 C 6.583866 6.968983 8.272481 6.705591 5.509123 30 C 7.536221 7.927371 9.399581 7.724845 6.301896 31 C 8.916898 9.250568 10.701072 9.038755 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051708 6.142377 4.721068 3.722657 47 H 8.289017 8.733359 10.412802 8.629340 6.866486 48 H 7.050425 7.368121 8.507797 7.059175 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505453 4.151534 6.832450 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290152 4.840818 26 C 9.121716 9.132128 2.510230 10.487125 10.499419 27 C 8.069251 7.525555 2.483456 9.376071 8.903920 28 C 10.310133 10.120149 3.780601 11.668335 11.500410 29 C 9.387502 8.690660 3.763104 10.676165 10.057459 30 C 10.430789 9.924643 4.269820 11.755855 11.302141 31 C 11.778243 11.143845 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815991 33 H 4.137739 4.473029 3.612481 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570976 3.833101 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355822 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636694 7.082447 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562482 4.717730 8.035618 6.057846 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291191 6.553953 2.671805 8.555922 7.924031 47 H 11.250140 11.155542 4.655327 12.615965 12.533509 48 H 9.712323 8.761002 4.630356 10.947195 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834503 2.538385 9.781424 0.000000 25 C 2.090525 7.713347 5.337667 8.010215 0.000000 26 C 8.959530 3.032862 11.088842 1.400356 9.212491 27 C 7.902123 3.763363 9.718277 1.400137 7.715883 28 C 9.988511 4.412963 12.186722 2.421563 10.029700 29 C 9.048540 4.946549 10.948245 2.421653 8.669333 30 C 10.029714 5.208996 12.124596 2.794298 9.784475 31 C 11.260937 6.620427 13.396122 4.229675 10.863975 32 H 4.832236 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838550 6.111544 4.607141 3.883935 34 H 2.645197 4.510088 5.149840 5.945711 4.135851 35 H 6.341660 4.878598 5.739963 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393472 7.551775 38 H 3.706801 5.654400 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971232 6.017740 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203934 3.149902 43 H 7.620463 1.079855 9.811901 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601804 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653938 46 H 7.212802 4.024191 8.803116 2.146125 6.907839 47 H 10.888804 5.076797 13.182737 3.404427 10.992151 48 H 9.315785 5.884819 11.089132 3.404744 8.698385 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748087 4.814988 6.820955 6.052625 6.952382 34 H 7.012019 6.349718 8.218301 7.659141 8.504226 35 H 6.209163 4.755867 7.159609 5.936241 7.043517 36 H 7.668906 6.417805 8.736813 7.656020 8.732629 37 H 6.493895 5.651942 7.607636 6.898581 7.785607 38 H 6.942359 5.169696 7.782335 6.244712 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148915 10.203320 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260713 8.437829 10.372122 9.642086 10.546210 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807635 8.157075 10.517473 8.991253 10.145408 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266280 3.314920 0.000000 34 H 9.868259 2.595271 1.778606 0.000000 35 H 8.292828 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104522 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914136 4.513233 6.141344 4.679421 6.470439 41 H 12.962091 5.791030 6.572843 6.161513 5.545209 42 H 11.825818 4.755008 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129564 6.907428 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269182 5.814549 3.952218 47 H 2.675066 8.948872 7.736500 9.076944 8.160361 48 H 2.675715 8.056732 6.502767 8.162263 6.180799 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681534 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182426 8.308149 3.712038 4.569615 6.816134 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623843 5.094830 4.210655 5.939488 9.435420 47 H 9.705745 8.494645 8.828926 10.721140 13.289282 48 H 7.925075 7.345213 6.299309 8.004436 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549838 4.165656 9.358837 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817648 4.765048 7.319249 4.294303 47 H 13.173597 11.225876 4.717134 11.490008 2.455647 48 H 10.456943 10.003065 6.316379 8.897050 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196876442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775546277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000002934 -0.000002160 2 9 0.000000249 -0.000001981 -0.000000405 3 9 -0.000000482 0.000001671 0.000000176 4 8 -0.000000310 0.000001474 0.000000347 5 7 -0.000000356 -0.000000652 0.000002789 6 7 -0.000000112 -0.000000471 -0.000001128 7 7 0.000000213 0.000000369 0.000003206 8 7 0.000000260 -0.000000905 0.000004766 9 7 -0.000000505 0.000001703 -0.000000205 10 6 0.000000026 0.000000051 0.000000387 11 6 0.000000123 -0.000000269 -0.000001490 12 6 0.000000275 -0.000001159 0.000001010 13 6 -0.000000206 0.000000582 -0.000000049 14 6 -0.000000213 0.000000925 -0.000002799 15 6 0.000000270 -0.000001016 -0.000001583 16 6 0.000000361 -0.000000508 0.000000090 17 6 -0.000000323 0.000002149 0.000000435 18 6 0.000000105 -0.000001099 -0.000001496 19 6 -0.000000307 -0.000000163 -0.000000331 20 6 -0.000000430 0.000002384 0.000000462 21 6 0.000000493 -0.000001470 0.000003614 22 6 0.000000580 -0.000002922 -0.000001721 23 6 0.000000205 0.000001315 0.000000381 24 6 0.000000187 -0.000000761 -0.000001232 25 6 -0.000000042 0.000000448 0.000005155 26 6 0.000000286 -0.000001403 -0.000001739 27 6 -0.000000199 0.000000885 -0.000000729 28 6 -0.000000146 -0.000000929 -0.000001357 29 6 -0.000000082 0.000001343 -0.000000161 30 6 -0.000000085 0.000000667 -0.000000878 31 6 0.000000077 0.000001293 -0.000000546 32 1 0.000000252 -0.000001317 -0.000001865 33 1 0.000000228 -0.000001238 0.000001436 34 1 0.000000264 -0.000002233 0.000000860 35 1 -0.000000346 0.000001866 -0.000002286 36 1 -0.000000297 0.000001499 -0.000002687 37 1 -0.000000150 0.000000599 -0.000003881 38 1 -0.000000123 0.000001684 0.000001631 39 1 -0.000000380 0.000002908 0.000000653 40 1 0.000000235 -0.000001089 -0.000000241 41 1 -0.000000567 0.000003617 0.000000710 42 1 0.000000283 -0.000002391 0.000003163 43 1 0.000000606 -0.000003762 -0.000001959 44 1 -0.000000145 0.000001371 0.000005619 45 1 0.000000353 -0.000002620 -0.000002062 46 1 -0.000000226 0.000001421 -0.000000337 47 1 0.000000242 -0.000001501 -0.000001646 48 1 -0.000000403 0.000002574 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001551 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 0.000000073 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= 4.59D-11 DEPred=-1.94D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00478 0.00605 Eigenvalues --- 0.00855 0.01007 0.01201 0.01498 0.01556 Eigenvalues --- 0.01737 0.01863 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02319 0.02326 0.02476 Eigenvalues --- 0.02523 0.02729 0.02846 0.03739 0.03923 Eigenvalues --- 0.04956 0.05184 0.05312 0.05550 0.05619 Eigenvalues --- 0.05691 0.05937 0.06500 0.06534 0.06821 Eigenvalues --- 0.07817 0.08279 0.08428 0.09323 0.12409 Eigenvalues --- 0.14390 0.15097 0.15350 0.15922 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16033 0.16082 0.16175 0.16363 0.17088 Eigenvalues --- 0.17616 0.19497 0.20513 0.21969 0.22109 Eigenvalues --- 0.22781 0.23087 0.23287 0.24011 0.24034 Eigenvalues --- 0.24285 0.24752 0.24846 0.24998 0.25158 Eigenvalues --- 0.25446 0.25880 0.26276 0.26746 0.27429 Eigenvalues --- 0.28698 0.29250 0.29771 0.30718 0.32081 Eigenvalues --- 0.32605 0.32777 0.33441 0.34512 0.34550 Eigenvalues --- 0.34624 0.34694 0.34879 0.34899 0.35091 Eigenvalues --- 0.35483 0.35489 0.35504 0.35638 0.35673 Eigenvalues --- 0.35721 0.35760 0.36004 0.36060 0.36267 Eigenvalues --- 0.36383 0.40194 0.41702 0.42066 0.42692 Eigenvalues --- 0.43062 0.43500 0.44514 0.45928 0.46435 Eigenvalues --- 0.46732 0.46967 0.47446 0.47774 0.47823 Eigenvalues --- 0.48110 0.48942 0.49573 0.50092 0.51950 Eigenvalues --- 0.52328 0.53532 0.54955 0.56454 0.61185 Eigenvalues --- 0.64150 0.65488 1.28260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.19452070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04847635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.985954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707123 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653256 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137166 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487908 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304195 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795524 3.643939 -0.420673 26 6 0 5.149795 -0.724816 1.208853 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319830 0.656986 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375613 0.240339 -0.625635 31 6 0 7.621257 0.659700 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311054 3.219133 44 1 0 -2.864394 4.390472 -1.198572 45 1 0 5.150998 -1.172877 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440947 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806150 7 N 5.961607 4.635457 6.401104 2.826701 1.353329 8 N 7.156751 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744660 9.482305 11.046532 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780731 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003407 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191661 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817870 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152057 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074440 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515835 8.491312 9.721713 48 H 7.107836 9.839732 12.362704 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687303 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649788 4.515836 12.163739 2.547977 18 C 1.379111 6.024208 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288193 3.533515 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379797 5.254225 5.111411 14.446208 4.328699 24 C 2.457585 6.733438 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791838 4.084919 26 C 3.735697 7.968321 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813163 10.737628 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641483 2.595248 7.917383 31 C 6.469993 9.720533 11.787139 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956134 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332638 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766397 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883748 3.923947 43 H 3.356289 7.348493 8.726855 7.732312 5.806786 44 H 7.160891 2.101082 2.149990 11.991514 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794300 11.659117 3.490958 8.896541 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672389 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420984 7.672600 5.972203 29 C 6.583862 6.969022 8.272494 6.705566 5.509121 30 C 7.536222 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701080 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862318 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733341 10.412800 8.629363 6.866489 48 H 7.050417 7.368175 8.507813 7.059137 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487126 10.499424 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676177 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914957 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947210 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010221 0.000000 26 C 8.959508 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988496 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784490 31 C 11.260956 6.620430 13.396128 4.229676 10.863991 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551720 5.900658 8.601808 1.080361 45 H 9.176148 2.746002 11.343091 2.161946 9.653883 46 H 7.212886 4.024200 8.803128 2.146125 6.907929 47 H 10.888770 5.076793 13.182738 3.404427 10.992109 48 H 9.315860 5.884826 11.089143 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052674 6.952403 34 H 7.012013 6.349760 8.218300 7.659181 8.504247 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493923 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260695 8.437880 10.372111 9.642136 10.546231 43 H 2.930859 4.299478 4.259552 5.300443 5.284325 44 H 9.807604 8.157125 10.517449 8.991305 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161502 5.545224 42 H 11.825840 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129579 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830187 6.005069 7.066068 6.642535 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736478 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625389 6.642796 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657806 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299348 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549824 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422874 7.817730 4.765064 7.319340 4.294304 47 H 13.173604 11.225846 4.717124 11.489963 2.455646 48 H 10.456950 10.003138 6.316392 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190964333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769634522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.66D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000520 -0.000003030 -0.000001889 2 9 0.000000322 -0.000002015 -0.000000384 3 9 -0.000000196 0.000001660 0.000000253 4 8 -0.000000165 0.000001418 0.000000600 5 7 0.000000345 -0.000000856 0.000002750 6 7 0.000000134 -0.000000268 -0.000001492 7 7 -0.000000154 0.000000521 0.000003737 8 7 0.000000101 -0.000000538 0.000004847 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000056 0.000000192 -0.000000013 11 6 -0.000000010 -0.000000385 -0.000001587 12 6 0.000000184 -0.000001155 0.000001382 13 6 -0.000000039 0.000000520 0.000000249 14 6 -0.000000194 0.000001071 -0.000002599 15 6 0.000000058 -0.000001087 -0.000001599 16 6 -0.000000008 -0.000000522 -0.000000250 17 6 -0.000000287 0.000001999 0.000000424 18 6 0.000000259 -0.000001402 -0.000001453 19 6 0.000000134 -0.000000212 -0.000000001 20 6 -0.000000340 0.000002475 0.000000450 21 6 0.000000223 -0.000001499 0.000003525 22 6 0.000000306 -0.000002711 -0.000001900 23 6 -0.000000321 0.000001318 0.000000187 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000033 0.000000503 0.000004567 26 6 0.000000145 -0.000001513 -0.000001591 27 6 -0.000000084 0.000000760 -0.000000529 28 6 0.000000257 -0.000000838 -0.000001422 29 6 -0.000000328 0.000001484 -0.000000469 30 6 -0.000000135 0.000000534 -0.000000627 31 6 -0.000000283 0.000001220 -0.000000471 32 1 0.000000129 -0.000001171 -0.000001939 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000386 -0.000002230 0.000000919 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001503 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003848 38 1 -0.000000247 0.000001478 0.000001646 39 1 -0.000000487 0.000002899 0.000000590 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000483 -0.000002562 0.000003162 43 1 0.000000525 -0.000003746 -0.000001933 44 1 -0.000000153 0.000001389 0.000005637 45 1 0.000000391 -0.000002642 -0.000002175 46 1 -0.000000221 0.000001490 -0.000000320 47 1 0.000000197 -0.000001549 -0.000001698 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001548 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 0.000000043 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= -4.32D-11 DEPred=-1.99D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00300 0.00358 0.00459 0.00607 Eigenvalues --- 0.00853 0.01009 0.01188 0.01498 0.01556 Eigenvalues --- 0.01736 0.01863 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02318 0.02328 0.02474 Eigenvalues --- 0.02522 0.02726 0.02845 0.03775 0.03917 Eigenvalues --- 0.04955 0.05157 0.05332 0.05575 0.05619 Eigenvalues --- 0.05692 0.05944 0.06503 0.06540 0.06811 Eigenvalues --- 0.07817 0.08247 0.08345 0.09325 0.12404 Eigenvalues --- 0.14448 0.14788 0.15376 0.15918 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16033 0.16087 0.16176 0.16362 0.17092 Eigenvalues --- 0.17579 0.19427 0.20511 0.21966 0.22183 Eigenvalues --- 0.22777 0.23169 0.23298 0.23988 0.24064 Eigenvalues --- 0.24287 0.24747 0.24849 0.24999 0.25173 Eigenvalues --- 0.25430 0.25880 0.26274 0.26749 0.27512 Eigenvalues --- 0.28673 0.29297 0.29804 0.30538 0.32054 Eigenvalues --- 0.32599 0.32712 0.33685 0.34513 0.34549 Eigenvalues --- 0.34613 0.34689 0.34759 0.34892 0.35085 Eigenvalues --- 0.35483 0.35490 0.35503 0.35640 0.35658 Eigenvalues --- 0.35717 0.35781 0.36002 0.36054 0.36282 Eigenvalues --- 0.36394 0.40273 0.41605 0.42075 0.42683 Eigenvalues --- 0.42955 0.43497 0.44564 0.45914 0.46517 Eigenvalues --- 0.46746 0.46899 0.47441 0.47770 0.47846 Eigenvalues --- 0.48105 0.49094 0.49581 0.50089 0.51907 Eigenvalues --- 0.52339 0.53522 0.54964 0.56457 0.61224 Eigenvalues --- 0.63948 0.65620 1.28190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.55007056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36746086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 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0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.975967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707125 2.595524 2 9 0 -3.549905 -0.986225 1.770208 3 9 0 -6.992730 -0.953919 -1.394680 4 8 0 -0.814900 0.232475 -1.269219 5 7 0 -2.113598 2.018087 0.699664 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422808 8 7 0 -3.653252 3.571435 0.626051 9 7 0 8.627943 0.999023 -1.668081 10 6 0 -1.513029 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891184 15 6 0 0.487905 -1.412395 0.896642 16 6 0 -3.943214 -0.798702 0.489568 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986626 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099533 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304197 2.384057 23 6 0 -5.696304 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420697 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017591 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388885 -1.347067 30 6 0 6.375606 0.240349 -0.625630 31 6 0 7.621250 0.659714 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306853 1.078885 1.099831 34 1 0 -1.726887 0.428200 1.950448 35 1 0 -0.157120 -2.177668 -1.668617 36 1 0 -1.813189 -2.713655 -1.315781 37 1 0 -0.436481 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260571 0.990673 41 1 0 -5.164513 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311053 3.219134 44 1 0 -2.864392 4.390462 -1.198601 45 1 0 5.151009 -1.172991 2.196248 46 1 0 3.059610 0.094033 -1.333871 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821772 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072407 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095219 4.806142 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482298 11.046510 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837108 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365404 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563748 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619192 11.113432 5.147761 6.598873 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529540 7.780749 27 C 4.968480 8.016228 11.036015 4.832353 6.599748 28 C 6.081089 9.988956 13.518801 7.444100 8.784958 29 C 6.286962 9.376750 12.252574 6.003390 7.754145 30 C 6.760400 10.283982 13.443590 7.219256 8.774015 31 C 8.191659 11.676514 14.704051 8.447225 10.011532 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337248 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389776 3.352057 2.059551 35 H 4.386970 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151858 37 H 3.828912 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817872 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678618 44 H 8.044408 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713341 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877522 5.882119 47 H 6.782588 10.856072 14.515831 8.491316 9.721740 48 H 7.107832 9.839710 12.362695 6.142997 8.014948 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611704 10.687284 12.755708 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341654 1.548958 13 C 4.650864 3.361917 4.202149 11.775636 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381872 12.881043 2.574649 17 C 5.474168 3.649799 4.515841 12.163734 2.547977 18 C 1.379111 6.024207 7.797119 6.865033 4.409204 19 C 6.841469 5.096212 4.853248 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288172 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790544 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662261 5.389544 5.512613 25 C 6.438300 1.321959 1.355228 11.791820 4.084917 26 C 3.735692 7.968343 9.812831 4.831761 6.815850 27 C 2.839503 6.454591 8.557772 4.833002 5.541305 28 C 4.873152 8.813178 10.737648 3.509158 7.908020 29 C 4.222192 7.466562 9.599649 3.510363 6.834898 30 C 5.068685 8.590536 10.641467 2.595248 7.917375 31 C 6.469992 9.720514 11.787121 1.159870 9.238565 32 H 3.327668 4.962015 5.977791 10.939024 2.141143 33 H 2.956123 2.719295 4.199483 9.354052 2.163951 34 H 3.981882 3.304716 3.917249 10.983719 2.197570 35 H 2.805753 5.332640 7.109193 9.341771 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275191 6.411638 7.883457 10.193549 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022867 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883724 3.923941 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991498 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639994 7.810001 5.651286 4.737331 47 H 5.836278 9.794332 11.659159 3.490955 8.896546 48 H 4.854575 7.550439 9.738267 3.492780 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888326 4.292728 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018394 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694673 8.324102 6.587905 4.722648 27 C 5.222597 5.699480 7.004510 5.437900 4.124357 28 C 7.352877 7.806951 9.420983 7.672587 5.972200 29 C 6.583865 6.968982 8.272481 6.705591 5.509123 30 C 7.536221 7.927371 9.399581 7.724845 6.301896 31 C 8.916898 9.250568 10.701072 9.038755 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051707 6.142377 4.721068 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368120 8.507797 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505453 4.151534 6.832450 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290152 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069251 7.525555 2.483456 9.376070 8.903920 28 C 10.310133 10.120149 3.780601 11.668335 11.500410 29 C 9.387502 8.690660 3.763104 10.676165 10.057459 30 C 10.430789 9.924643 4.269820 11.755855 11.302141 31 C 11.778243 11.143845 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815991 33 H 4.137739 4.473029 3.612481 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570976 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562482 4.717730 8.035618 6.057846 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615965 12.533509 48 H 9.712323 8.761002 4.630356 10.947195 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834503 2.538385 9.781424 0.000000 25 C 2.090525 7.713347 5.337667 8.010215 0.000000 26 C 8.959530 3.032862 11.088841 1.400356 9.212491 27 C 7.902123 3.763363 9.718277 1.400137 7.715883 28 C 9.988511 4.412963 12.186722 2.421563 10.029699 29 C 9.048539 4.946549 10.948245 2.421653 8.669333 30 C 10.029714 5.208995 12.124596 2.794298 9.784475 31 C 11.260936 6.620427 13.396122 4.229675 10.863974 32 H 4.832236 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838550 6.111544 4.607141 3.883935 34 H 2.645197 4.510088 5.149841 5.945711 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971231 6.017740 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203934 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601804 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653938 46 H 7.212801 4.024191 8.803116 2.146125 6.907839 47 H 10.888804 5.076797 13.182737 3.404427 10.992150 48 H 9.315784 5.884819 11.089132 3.404744 8.698384 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748087 4.814987 6.820955 6.052624 6.952382 34 H 7.012019 6.349718 8.218301 7.659140 8.504226 35 H 6.209163 4.755867 7.159609 5.936241 7.043518 36 H 7.668906 6.417805 8.736813 7.656020 8.732630 37 H 6.493895 5.651943 7.607637 6.898581 7.785607 38 H 6.942359 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148915 10.203319 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260713 8.437828 10.372122 9.642085 10.546209 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807635 8.157074 10.517473 8.991253 10.145408 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266280 3.314920 0.000000 34 H 9.868259 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104522 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914136 4.513233 6.141344 4.679421 6.470439 41 H 12.962091 5.791029 6.572843 6.161513 5.545209 42 H 11.825817 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129564 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269181 5.814548 3.952219 47 H 2.675066 8.948872 7.736500 9.076944 8.160361 48 H 2.675715 8.056732 6.502767 8.162263 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182426 8.308149 3.712038 4.569615 6.816133 45 H 7.950349 6.657752 7.495643 9.291907 11.200524 46 H 5.623843 5.094830 4.210655 5.939488 9.435419 47 H 9.705745 8.494645 8.828926 10.721140 13.289281 48 H 7.925076 7.345213 6.299309 8.004436 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549838 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817648 4.765048 7.319249 4.294303 47 H 13.173597 11.225875 4.717134 11.490008 2.455647 48 H 10.456943 10.003064 6.316379 8.897049 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197006090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775675920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000260 -0.000002930 -0.000002161 2 9 0.000000248 -0.000001981 -0.000000403 3 9 -0.000000484 0.000001671 0.000000175 4 8 -0.000000310 0.000001472 0.000000346 5 7 -0.000000358 -0.000000652 0.000002792 6 7 -0.000000113 -0.000000472 -0.000001125 7 7 0.000000209 0.000000365 0.000003204 8 7 0.000000260 -0.000000908 0.000004761 9 7 -0.000000508 0.000001702 -0.000000204 10 6 0.000000027 0.000000051 0.000000390 11 6 0.000000124 -0.000000268 -0.000001491 12 6 0.000000277 -0.000001159 0.000001008 13 6 -0.000000206 0.000000582 -0.000000052 14 6 -0.000000214 0.000000925 -0.000002800 15 6 0.000000272 -0.000001017 -0.000001583 16 6 0.000000364 -0.000000508 0.000000091 17 6 -0.000000322 0.000002149 0.000000435 18 6 0.000000104 -0.000001096 -0.000001496 19 6 -0.000000311 -0.000000163 -0.000000334 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000497 -0.000001471 0.000003613 22 6 0.000000582 -0.000002926 -0.000001721 23 6 0.000000210 0.000001316 0.000000384 24 6 0.000000188 -0.000000762 -0.000001232 25 6 -0.000000040 0.000000455 0.000005160 26 6 0.000000287 -0.000001401 -0.000001740 27 6 -0.000000199 0.000000885 -0.000000731 28 6 -0.000000150 -0.000000930 -0.000001357 29 6 -0.000000082 0.000001341 -0.000000159 30 6 -0.000000085 0.000000667 -0.000000879 31 6 0.000000081 0.000001294 -0.000000547 32 1 0.000000253 -0.000001318 -0.000001865 33 1 0.000000228 -0.000001237 0.000001437 34 1 0.000000263 -0.000002233 0.000000860 35 1 -0.000000347 0.000001865 -0.000002286 36 1 -0.000000297 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000122 0.000001684 0.000001632 39 1 -0.000000380 0.000002908 0.000000654 40 1 0.000000236 -0.000001090 -0.000000241 41 1 -0.000000567 0.000003617 0.000000710 42 1 0.000000281 -0.000002390 0.000003163 43 1 0.000000607 -0.000003763 -0.000001959 44 1 -0.000000146 0.000001371 0.000005618 45 1 0.000000353 -0.000002620 -0.000002061 46 1 -0.000000226 0.000001421 -0.000000337 47 1 0.000000242 -0.000001501 -0.000001645 48 1 -0.000000403 0.000002574 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000074 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= 1.18D-11 DEPred=-1.98D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00477 0.00605 Eigenvalues --- 0.00854 0.01007 0.01201 0.01499 0.01558 Eigenvalues --- 0.01738 0.01863 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02168 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02319 0.02328 0.02476 Eigenvalues --- 0.02524 0.02730 0.02847 0.03754 0.03924 Eigenvalues --- 0.04957 0.05184 0.05313 0.05550 0.05619 Eigenvalues --- 0.05691 0.05938 0.06500 0.06536 0.06822 Eigenvalues --- 0.07820 0.08279 0.08431 0.09323 0.12412 Eigenvalues --- 0.14389 0.15091 0.15349 0.15923 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16034 0.16082 0.16176 0.16364 0.17090 Eigenvalues --- 0.17619 0.19496 0.20523 0.21968 0.22112 Eigenvalues --- 0.22783 0.23095 0.23287 0.24011 0.24034 Eigenvalues --- 0.24285 0.24750 0.24848 0.24999 0.25156 Eigenvalues --- 0.25459 0.25880 0.26281 0.26754 0.27429 Eigenvalues --- 0.28700 0.29251 0.29774 0.30718 0.32085 Eigenvalues --- 0.32606 0.32777 0.33446 0.34512 0.34549 Eigenvalues --- 0.34624 0.34693 0.34880 0.34899 0.35091 Eigenvalues --- 0.35484 0.35489 0.35503 0.35638 0.35673 Eigenvalues --- 0.35721 0.35765 0.36004 0.36060 0.36268 Eigenvalues --- 0.36385 0.40192 0.41701 0.42066 0.42694 Eigenvalues --- 0.43062 0.43500 0.44512 0.45931 0.46432 Eigenvalues --- 0.46731 0.46967 0.47448 0.47772 0.47825 Eigenvalues --- 0.48111 0.48931 0.49578 0.50093 0.51951 Eigenvalues --- 0.52331 0.53531 0.54958 0.56456 0.61185 Eigenvalues --- 0.64150 0.65497 1.28267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.29757061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04922436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00005 -0.00005 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.021852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707123 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653256 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420673 26 6 0 5.149795 -0.724816 1.208853 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375613 0.240339 -0.625635 31 6 0 7.621257 0.659700 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311055 3.219133 44 1 0 -2.864394 4.390472 -1.198572 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440947 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635457 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744660 9.482305 11.046532 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780731 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152057 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074440 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721713 48 H 7.107836 9.839732 12.362704 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649788 4.515836 12.163739 2.547977 18 C 1.379111 6.024208 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288193 3.533515 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379797 5.254225 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968321 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813163 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641483 2.595248 7.917383 31 C 6.469993 9.720533 11.787139 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956134 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766397 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726855 7.732312 5.806786 44 H 7.160891 2.101082 2.149990 11.991514 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794300 11.659117 3.490958 8.896541 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672389 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420984 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536222 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701080 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676177 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947210 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784490 31 C 11.260956 6.620430 13.396128 4.229676 10.863991 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900658 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212887 4.024200 8.803128 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992109 48 H 9.315860 5.884826 11.089142 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052674 6.952403 34 H 7.012012 6.349760 8.218300 7.659181 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437880 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807604 8.157125 10.517448 8.991305 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825840 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129579 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736478 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139683 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625389 6.642796 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299348 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817731 4.765064 7.319340 4.294304 47 H 13.173604 11.225846 4.717124 11.489963 2.455646 48 H 10.456950 10.003138 6.316392 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190958762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769628952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. 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 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3276 2855. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000521 -0.000003032 -0.000001890 2 9 0.000000322 -0.000002014 -0.000000384 3 9 -0.000000196 0.000001660 0.000000253 4 8 -0.000000165 0.000001421 0.000000600 5 7 0.000000341 -0.000000855 0.000002745 6 7 0.000000135 -0.000000269 -0.000001492 7 7 -0.000000148 0.000000524 0.000003738 8 7 0.000000102 -0.000000537 0.000004850 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000057 0.000000191 -0.000000013 11 6 -0.000000010 -0.000000385 -0.000001587 12 6 0.000000183 -0.000001155 0.000001381 13 6 -0.000000040 0.000000520 0.000000249 14 6 -0.000000194 0.000001071 -0.000002598 15 6 0.000000057 -0.000001086 -0.000001597 16 6 -0.000000008 -0.000000522 -0.000000249 17 6 -0.000000287 0.000002000 0.000000425 18 6 0.000000259 -0.000001404 -0.000001453 19 6 0.000000134 -0.000000212 -0.000000001 20 6 -0.000000341 0.000002474 0.000000450 21 6 0.000000222 -0.000001498 0.000003527 22 6 0.000000305 -0.000002708 -0.000001900 23 6 -0.000000320 0.000001318 0.000000187 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000030 0.000000495 0.000004566 26 6 0.000000144 -0.000001514 -0.000001592 27 6 -0.000000084 0.000000760 -0.000000527 28 6 0.000000257 -0.000000838 -0.000001423 29 6 -0.000000328 0.000001484 -0.000000469 30 6 -0.000000136 0.000000534 -0.000000626 31 6 -0.000000282 0.000001220 -0.000000472 32 1 0.000000129 -0.000001172 -0.000001939 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000386 -0.000002230 0.000000919 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003848 38 1 -0.000000246 0.000001479 0.000001646 39 1 -0.000000487 0.000002899 0.000000590 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000483 -0.000002562 0.000003162 43 1 0.000000525 -0.000003746 -0.000001933 44 1 -0.000000152 0.000001389 0.000005638 45 1 0.000000391 -0.000002642 -0.000002175 46 1 -0.000000222 0.000001490 -0.000000320 47 1 0.000000197 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000043 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= -6.82D-12 DEPred=-2.02D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00300 0.00358 0.00459 0.00607 Eigenvalues --- 0.00852 0.01010 0.01188 0.01498 0.01558 Eigenvalues --- 0.01737 0.01862 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02262 Eigenvalues --- 0.02276 0.02285 0.02319 0.02330 0.02474 Eigenvalues --- 0.02522 0.02726 0.02846 0.03788 0.03917 Eigenvalues --- 0.04956 0.05156 0.05333 0.05575 0.05619 Eigenvalues --- 0.05692 0.05945 0.06503 0.06541 0.06812 Eigenvalues --- 0.07820 0.08247 0.08347 0.09325 0.12407 Eigenvalues --- 0.14446 0.14783 0.15376 0.15919 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16034 0.16087 0.16177 0.16363 0.17093 Eigenvalues --- 0.17582 0.19424 0.20519 0.21965 0.22184 Eigenvalues --- 0.22778 0.23176 0.23298 0.23988 0.24064 Eigenvalues --- 0.24288 0.24745 0.24850 0.25000 0.25172 Eigenvalues --- 0.25442 0.25880 0.26278 0.26759 0.27514 Eigenvalues --- 0.28675 0.29299 0.29808 0.30541 0.32057 Eigenvalues --- 0.32599 0.32714 0.33689 0.34513 0.34549 Eigenvalues --- 0.34614 0.34689 0.34760 0.34891 0.35086 Eigenvalues --- 0.35483 0.35490 0.35503 0.35640 0.35658 Eigenvalues --- 0.35717 0.35785 0.36002 0.36054 0.36283 Eigenvalues --- 0.36394 0.40272 0.41606 0.42075 0.42685 Eigenvalues --- 0.42954 0.43497 0.44563 0.45916 0.46515 Eigenvalues --- 0.46744 0.46901 0.47443 0.47770 0.47847 Eigenvalues --- 0.48107 0.49082 0.49588 0.50089 0.51907 Eigenvalues --- 0.52341 0.53521 0.54966 0.56459 0.61226 Eigenvalues --- 0.63950 0.65627 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.56565491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36964100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 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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=-2.002269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595524 2 9 0 -3.549905 -0.986224 1.770208 3 9 0 -6.992730 -0.953919 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699664 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422809 8 7 0 -3.653252 3.571435 0.626051 9 7 0 8.627942 0.999024 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891183 15 6 0 0.487905 -1.412395 0.896642 16 6 0 -3.943214 -0.798702 0.489568 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099533 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304197 2.384057 23 6 0 -5.696304 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388886 -1.347067 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621249 0.659714 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306853 1.078885 1.099830 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177668 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260571 0.990673 41 1 0 -5.164513 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311053 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172991 2.196248 46 1 0 3.059610 0.094034 -1.333871 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821773 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095219 4.806142 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482298 11.046510 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598873 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016228 11.036015 4.832353 6.599747 28 C 6.081089 9.988956 13.518801 7.444100 8.784958 29 C 6.286962 9.376750 12.252574 6.003390 7.754144 30 C 6.760400 10.283982 13.443590 7.219255 8.774014 31 C 8.191659 11.676514 14.704051 8.447225 10.011531 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337248 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151858 37 H 3.828912 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817873 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678619 44 H 8.044409 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877522 5.882118 47 H 6.782588 10.856072 14.515831 8.491316 9.721740 48 H 7.107832 9.839710 12.362695 6.142996 8.014947 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687284 12.755707 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341654 1.548958 13 C 4.650863 3.361917 4.202149 11.775636 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381872 12.881043 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024207 7.797119 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288172 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662261 5.389544 5.512613 25 C 6.438300 1.321959 1.355228 11.791820 4.084917 26 C 3.735692 7.968343 9.812831 4.831761 6.815850 27 C 2.839503 6.454591 8.557772 4.833002 5.541305 28 C 4.873152 8.813178 10.737648 3.509158 7.908020 29 C 4.222192 7.466562 9.599648 3.510363 6.834898 30 C 5.068685 8.590535 10.641467 2.595248 7.917375 31 C 6.469992 9.720514 11.787120 1.159870 9.238565 32 H 3.327668 4.962015 5.977791 10.939024 2.141143 33 H 2.956123 2.719295 4.199483 9.354051 2.163951 34 H 3.981882 3.304716 3.917249 10.983719 2.197570 35 H 2.805753 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193549 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022867 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883724 3.923941 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991498 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639994 7.810001 5.651286 4.737331 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550438 9.738266 3.492780 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888326 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694673 8.324102 6.587905 4.722648 27 C 5.222597 5.699480 7.004510 5.437900 4.124357 28 C 7.352877 7.806951 9.420982 7.672587 5.972200 29 C 6.583865 6.968982 8.272481 6.705591 5.509123 30 C 7.536221 7.927370 9.399581 7.724846 6.301896 31 C 8.916898 9.250567 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254460 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051707 6.142377 4.721068 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368120 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290152 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069251 7.525555 2.483456 9.376070 8.903920 28 C 10.310133 10.120149 3.780601 11.668335 11.500410 29 C 9.387502 8.690660 3.763104 10.676165 10.057459 30 C 10.430789 9.924643 4.269820 11.755855 11.302140 31 C 11.778243 11.143844 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815991 33 H 4.137739 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570976 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562482 4.717730 8.035618 6.057846 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615965 12.533509 48 H 9.712322 8.761002 4.630356 10.947195 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834502 2.538385 9.781424 0.000000 25 C 2.090525 7.713347 5.337666 8.010215 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212491 27 C 7.902122 3.763363 9.718277 1.400137 7.715882 28 C 9.988510 4.412963 12.186722 2.421563 10.029699 29 C 9.048538 4.946549 10.948245 2.421653 8.669332 30 C 10.029713 5.208995 12.124596 2.794298 9.784474 31 C 11.260936 6.620427 13.396121 4.229675 10.863973 32 H 4.832236 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838550 6.111544 4.607141 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714018 8.513584 2.161183 9.971231 6.017739 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203934 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601804 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653938 46 H 7.212801 4.024191 8.803116 2.146125 6.907838 47 H 10.888804 5.076797 13.182736 3.404427 10.992150 48 H 9.315784 5.884819 11.089132 3.404744 8.698384 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814987 6.820954 6.052624 6.952381 34 H 7.012019 6.349717 8.218301 7.659140 8.504225 35 H 6.209163 4.755867 7.159609 5.936241 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785607 38 H 6.942359 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148915 10.203319 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260712 8.437827 10.372121 9.642085 10.546209 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157074 10.517473 8.991252 10.145408 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314920 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914136 4.513233 6.141344 4.679421 6.470439 41 H 12.962090 5.791029 6.572843 6.161513 5.545209 42 H 11.825816 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129563 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269180 5.814547 3.952219 47 H 2.675066 8.948872 7.736500 9.076944 8.160361 48 H 2.675715 8.056732 6.502766 8.162262 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182426 8.308149 3.712038 4.569615 6.816133 45 H 7.950349 6.657752 7.495643 9.291907 11.200524 46 H 5.623843 5.094831 4.210655 5.939488 9.435419 47 H 9.705745 8.494646 8.828926 10.721140 13.289281 48 H 7.925076 7.345214 6.299309 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817647 4.765048 7.319248 4.294303 47 H 13.173597 11.225875 4.717134 11.490008 2.455647 48 H 10.456943 10.003063 6.316379 8.897049 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197099274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775769101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000258 -0.000002927 -0.000002161 2 9 0.000000247 -0.000001981 -0.000000402 3 9 -0.000000486 0.000001670 0.000000175 4 8 -0.000000311 0.000001470 0.000000346 5 7 -0.000000359 -0.000000653 0.000002795 6 7 -0.000000114 -0.000000472 -0.000001123 7 7 0.000000204 0.000000362 0.000003202 8 7 0.000000259 -0.000000910 0.000004757 9 7 -0.000000509 0.000001701 -0.000000203 10 6 0.000000027 0.000000051 0.000000392 11 6 0.000000125 -0.000000269 -0.000001492 12 6 0.000000278 -0.000001159 0.000001007 13 6 -0.000000207 0.000000582 -0.000000054 14 6 -0.000000214 0.000000925 -0.000002801 15 6 0.000000273 -0.000001018 -0.000001584 16 6 0.000000365 -0.000000507 0.000000091 17 6 -0.000000322 0.000002150 0.000000435 18 6 0.000000104 -0.000001094 -0.000001495 19 6 -0.000000314 -0.000000163 -0.000000336 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000500 -0.000001472 0.000003612 22 6 0.000000583 -0.000002928 -0.000001722 23 6 0.000000212 0.000001317 0.000000385 24 6 0.000000189 -0.000000762 -0.000001233 25 6 -0.000000038 0.000000461 0.000005164 26 6 0.000000288 -0.000001400 -0.000001740 27 6 -0.000000199 0.000000885 -0.000000733 28 6 -0.000000152 -0.000000931 -0.000001357 29 6 -0.000000081 0.000001340 -0.000000157 30 6 -0.000000085 0.000000668 -0.000000879 31 6 0.000000083 0.000001294 -0.000000547 32 1 0.000000254 -0.000001319 -0.000001865 33 1 0.000000228 -0.000001237 0.000001437 34 1 0.000000262 -0.000002233 0.000000860 35 1 -0.000000347 0.000001865 -0.000002286 36 1 -0.000000297 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000122 0.000001684 0.000001632 39 1 -0.000000379 0.000002908 0.000000654 40 1 0.000000236 -0.000001090 -0.000000241 41 1 -0.000000567 0.000003617 0.000000710 42 1 0.000000281 -0.000002389 0.000003163 43 1 0.000000607 -0.000003763 -0.000001960 44 1 -0.000000146 0.000001371 0.000005618 45 1 0.000000353 -0.000002621 -0.000002061 46 1 -0.000000225 0.000001421 -0.000000337 47 1 0.000000242 -0.000001501 -0.000001645 48 1 -0.000000403 0.000002574 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000074 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 1.36D-11 DEPred=-2.00D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00349 0.00477 0.00605 Eigenvalues --- 0.00853 0.01008 0.01201 0.01499 0.01559 Eigenvalues --- 0.01739 0.01863 0.01957 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02320 0.02330 0.02476 Eigenvalues --- 0.02524 0.02730 0.02849 0.03767 0.03924 Eigenvalues --- 0.04958 0.05184 0.05314 0.05550 0.05619 Eigenvalues --- 0.05691 0.05939 0.06500 0.06537 0.06824 Eigenvalues --- 0.07823 0.08280 0.08433 0.09324 0.12416 Eigenvalues --- 0.14388 0.15086 0.15349 0.15924 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16035 0.16082 0.16177 0.16365 0.17091 Eigenvalues --- 0.17622 0.19494 0.20533 0.21968 0.22114 Eigenvalues --- 0.22784 0.23102 0.23286 0.24012 0.24034 Eigenvalues --- 0.24286 0.24749 0.24848 0.24999 0.25155 Eigenvalues --- 0.25472 0.25880 0.26285 0.26764 0.27429 Eigenvalues --- 0.28702 0.29253 0.29777 0.30718 0.32089 Eigenvalues --- 0.32606 0.32779 0.33449 0.34512 0.34549 Eigenvalues --- 0.34624 0.34692 0.34881 0.34899 0.35091 Eigenvalues --- 0.35484 0.35489 0.35502 0.35638 0.35674 Eigenvalues --- 0.35721 0.35769 0.36004 0.36060 0.36268 Eigenvalues --- 0.36386 0.40191 0.41700 0.42066 0.42696 Eigenvalues --- 0.43062 0.43500 0.44510 0.45933 0.46428 Eigenvalues --- 0.46730 0.46968 0.47450 0.47770 0.47827 Eigenvalues --- 0.48113 0.48920 0.49582 0.50093 0.51951 Eigenvalues --- 0.52333 0.53530 0.54961 0.56457 0.61186 Eigenvalues --- 0.64152 0.65505 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.35143337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04988105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 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2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00006 -0.00006 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.042697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707123 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653256 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420673 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185963 0.388814 -1.347099 30 6 0 6.375612 0.240339 -0.625635 31 6 0 7.621257 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306862 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311055 3.219133 44 1 0 -2.864393 4.390472 -1.198572 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635457 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744660 9.482305 11.046531 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975541 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839732 12.362704 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649788 4.515836 12.163739 2.547977 18 C 1.379111 6.024208 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533515 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379797 5.254226 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956134 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726855 7.732312 5.806786 44 H 7.160891 2.101082 2.149990 11.991514 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737359 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536221 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709009 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302148 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271266 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784489 31 C 11.260956 6.620430 13.396128 4.229676 10.863991 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212887 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992109 48 H 9.315860 5.884826 11.089142 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052673 6.952403 34 H 7.012012 6.349760 8.218300 7.659181 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437880 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807604 8.157125 10.517448 8.991305 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825839 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129579 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736477 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139683 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625389 6.642797 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299347 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817731 4.765064 7.319340 4.294304 47 H 13.173604 11.225845 4.717124 11.489963 2.455646 48 H 10.456949 10.003138 6.316392 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190949971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769620162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2510 2034. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2733 1898. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003034 -0.000001891 2 9 0.000000322 -0.000002014 -0.000000385 3 9 -0.000000196 0.000001660 0.000000253 4 8 -0.000000164 0.000001423 0.000000600 5 7 0.000000337 -0.000000854 0.000002742 6 7 0.000000135 -0.000000270 -0.000001493 7 7 -0.000000142 0.000000526 0.000003738 8 7 0.000000103 -0.000000536 0.000004853 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000058 0.000000191 -0.000000013 11 6 -0.000000010 -0.000000384 -0.000001587 12 6 0.000000183 -0.000001155 0.000001380 13 6 -0.000000040 0.000000521 0.000000250 14 6 -0.000000193 0.000001071 -0.000002598 15 6 0.000000056 -0.000001085 -0.000001597 16 6 -0.000000007 -0.000000522 -0.000000249 17 6 -0.000000286 0.000002000 0.000000426 18 6 0.000000260 -0.000001405 -0.000001453 19 6 0.000000134 -0.000000211 -0.000000001 20 6 -0.000000342 0.000002474 0.000000450 21 6 0.000000221 -0.000001498 0.000003528 22 6 0.000000305 -0.000002706 -0.000001899 23 6 -0.000000320 0.000001317 0.000000187 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000028 0.000000489 0.000004564 26 6 0.000000144 -0.000001515 -0.000001593 27 6 -0.000000085 0.000000761 -0.000000526 28 6 0.000000257 -0.000000837 -0.000001423 29 6 -0.000000327 0.000001484 -0.000000470 30 6 -0.000000136 0.000000533 -0.000000626 31 6 -0.000000282 0.000001220 -0.000000472 32 1 0.000000130 -0.000001172 -0.000001939 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000386 -0.000002230 0.000000919 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003849 38 1 -0.000000246 0.000001479 0.000001645 39 1 -0.000000487 0.000002899 0.000000590 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000482 -0.000002562 0.000003162 43 1 0.000000525 -0.000003745 -0.000001933 44 1 -0.000000152 0.000001389 0.000005638 45 1 0.000000391 -0.000002642 -0.000002175 46 1 -0.000000222 0.000001490 -0.000000321 47 1 0.000000197 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000043 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= -2.64D-11 DEPred=-2.04D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00300 0.00358 0.00459 0.00607 Eigenvalues --- 0.00851 0.01010 0.01188 0.01498 0.01559 Eigenvalues --- 0.01738 0.01862 0.01958 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02262 Eigenvalues --- 0.02276 0.02285 0.02319 0.02332 0.02474 Eigenvalues --- 0.02523 0.02727 0.02847 0.03799 0.03917 Eigenvalues --- 0.04957 0.05156 0.05334 0.05576 0.05619 Eigenvalues --- 0.05692 0.05947 0.06503 0.06543 0.06813 Eigenvalues --- 0.07822 0.08247 0.08350 0.09325 0.12410 Eigenvalues --- 0.14444 0.14778 0.15377 0.15920 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16034 0.16087 0.16178 0.16364 0.17094 Eigenvalues --- 0.17585 0.19422 0.20527 0.21965 0.22186 Eigenvalues --- 0.22779 0.23183 0.23298 0.23988 0.24064 Eigenvalues --- 0.24289 0.24744 0.24851 0.25001 0.25170 Eigenvalues --- 0.25455 0.25881 0.26282 0.26770 0.27515 Eigenvalues --- 0.28676 0.29303 0.29812 0.30543 0.32061 Eigenvalues --- 0.32598 0.32716 0.33691 0.34513 0.34549 Eigenvalues --- 0.34614 0.34688 0.34762 0.34891 0.35086 Eigenvalues --- 0.35484 0.35491 0.35502 0.35640 0.35658 Eigenvalues --- 0.35717 0.35790 0.36002 0.36054 0.36283 Eigenvalues --- 0.36395 0.40272 0.41607 0.42075 0.42687 Eigenvalues --- 0.42954 0.43497 0.44562 0.45918 0.46512 Eigenvalues --- 0.46743 0.46903 0.47445 0.47770 0.47848 Eigenvalues --- 0.48109 0.49070 0.49593 0.50089 0.51907 Eigenvalues --- 0.52344 0.53520 0.54968 0.56460 0.61228 Eigenvalues --- 0.63953 0.65632 1.28204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.56546378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37098888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.016863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595524 2 9 0 -3.549905 -0.986224 1.770208 3 9 0 -6.992730 -0.953919 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699663 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626050 9 7 0 8.627942 0.999024 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891183 15 6 0 0.487905 -1.412395 0.896642 16 6 0 -3.943214 -0.798702 0.489568 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304197 2.384057 23 6 0 -5.696304 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388886 -1.347067 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621249 0.659715 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099830 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260571 0.990673 41 1 0 -5.164513 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311053 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172991 2.196248 46 1 0 3.059610 0.094034 -1.333870 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821773 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482297 11.046510 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598873 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036015 4.832353 6.599747 28 C 6.081089 9.988956 13.518801 7.444100 8.784957 29 C 6.286962 9.376750 12.252574 6.003390 7.754144 30 C 6.760400 10.283982 13.443590 7.219255 8.774014 31 C 8.191659 11.676514 14.704051 8.447224 10.011531 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337248 3.902752 7.419961 2.566500 2.075225 34 H 3.340744 2.314407 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151858 37 H 3.828912 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817873 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678619 44 H 8.044409 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877521 5.882118 47 H 6.782588 10.856072 14.515831 8.491316 9.721740 48 H 7.107832 9.839709 12.362695 6.142996 8.014947 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755707 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341653 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508606 4.201118 4.381872 12.881042 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024207 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288172 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662261 5.389544 5.512613 25 C 6.438300 1.321959 1.355228 11.791819 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454591 8.557771 4.833002 5.541305 28 C 4.873152 8.813178 10.737648 3.509158 7.908020 29 C 4.222192 7.466561 9.599648 3.510363 6.834898 30 C 5.068685 8.590535 10.641466 2.595248 7.917375 31 C 6.469992 9.720514 11.787120 1.159870 9.238565 32 H 3.327668 4.962015 5.977791 10.939024 2.141143 33 H 2.956123 2.719295 4.199483 9.354051 2.163951 34 H 3.981882 3.304716 3.917249 10.983718 2.197570 35 H 2.805753 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193549 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022867 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883723 3.923940 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991497 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639994 7.810001 5.651286 4.737331 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550438 9.738266 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888326 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694673 8.324102 6.587905 4.722648 27 C 5.222597 5.699480 7.004510 5.437900 4.124357 28 C 7.352877 7.806951 9.420982 7.672588 5.972200 29 C 6.583865 6.968982 8.272481 6.705591 5.509123 30 C 7.536221 7.927370 9.399580 7.724846 6.301896 31 C 8.916898 9.250567 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051706 6.142377 4.721068 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368119 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310133 10.120149 3.780601 11.668334 11.500410 29 C 9.387501 8.690660 3.763104 10.676165 10.057459 30 C 10.430788 9.924643 4.269820 11.755855 11.302140 31 C 11.778243 11.143844 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815991 33 H 4.137739 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570977 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717730 8.035618 6.057846 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615964 12.533509 48 H 9.712322 8.761002 4.630356 10.947195 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834502 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010215 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212491 27 C 7.902122 3.763363 9.718277 1.400137 7.715882 28 C 9.988510 4.412963 12.186722 2.421563 10.029699 29 C 9.048538 4.946549 10.948245 2.421653 8.669332 30 C 10.029713 5.208995 12.124596 2.794298 9.784474 31 C 11.260935 6.620427 13.396121 4.229675 10.863973 32 H 4.832236 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838551 6.111544 4.607140 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714017 8.513584 2.161183 9.971231 6.017739 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203933 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601804 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653937 46 H 7.212801 4.024191 8.803116 2.146125 6.907838 47 H 10.888803 5.076797 13.182736 3.404427 10.992150 48 H 9.315783 5.884819 11.089132 3.404744 8.698383 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814987 6.820954 6.052624 6.952381 34 H 7.012019 6.349717 8.218301 7.659139 8.504225 35 H 6.209163 4.755867 7.159609 5.936241 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785607 38 H 6.942359 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148914 10.203319 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260712 8.437827 10.372121 9.642084 10.546209 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157074 10.517472 8.991252 10.145407 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314920 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470439 41 H 12.962091 5.791029 6.572843 6.161513 5.545209 42 H 11.825816 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129563 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269180 5.814547 3.952219 47 H 2.675066 8.948872 7.736500 9.076943 8.160361 48 H 2.675715 8.056732 6.502766 8.162262 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182425 8.308149 3.712038 4.569615 6.816133 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623843 5.094831 4.210654 5.939488 9.435419 47 H 9.705745 8.494646 8.828926 10.721140 13.289281 48 H 7.925076 7.345214 6.299308 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817647 4.765048 7.319248 4.294303 47 H 13.173597 11.225875 4.717134 11.490008 2.455647 48 H 10.456943 10.003063 6.316379 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197165646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775835470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000256 -0.000002925 -0.000002160 2 9 0.000000247 -0.000001981 -0.000000401 3 9 -0.000000486 0.000001670 0.000000175 4 8 -0.000000311 0.000001468 0.000000346 5 7 -0.000000357 -0.000000654 0.000002797 6 7 -0.000000115 -0.000000472 -0.000001122 7 7 0.000000200 0.000000360 0.000003202 8 7 0.000000259 -0.000000911 0.000004754 9 7 -0.000000510 0.000001701 -0.000000203 10 6 0.000000028 0.000000051 0.000000393 11 6 0.000000125 -0.000000269 -0.000001493 12 6 0.000000279 -0.000001159 0.000001007 13 6 -0.000000207 0.000000582 -0.000000055 14 6 -0.000000215 0.000000926 -0.000002801 15 6 0.000000273 -0.000001019 -0.000001584 16 6 0.000000366 -0.000000507 0.000000091 17 6 -0.000000322 0.000002150 0.000000436 18 6 0.000000104 -0.000001092 -0.000001495 19 6 -0.000000315 -0.000000163 -0.000000336 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000502 -0.000001472 0.000003611 22 6 0.000000584 -0.000002931 -0.000001722 23 6 0.000000213 0.000001318 0.000000386 24 6 0.000000189 -0.000000762 -0.000001233 25 6 -0.000000036 0.000000467 0.000005165 26 6 0.000000288 -0.000001399 -0.000001740 27 6 -0.000000198 0.000000884 -0.000000734 28 6 -0.000000153 -0.000000931 -0.000001357 29 6 -0.000000082 0.000001340 -0.000000156 30 6 -0.000000085 0.000000668 -0.000000879 31 6 0.000000084 0.000001295 -0.000000548 32 1 0.000000254 -0.000001319 -0.000001865 33 1 0.000000229 -0.000001237 0.000001438 34 1 0.000000262 -0.000002233 0.000000859 35 1 -0.000000347 0.000001865 -0.000002286 36 1 -0.000000298 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000122 0.000001684 0.000001633 39 1 -0.000000379 0.000002908 0.000000654 40 1 0.000000236 -0.000001090 -0.000000240 41 1 -0.000000567 0.000003618 0.000000710 42 1 0.000000280 -0.000002389 0.000003163 43 1 0.000000607 -0.000003763 -0.000001960 44 1 -0.000000147 0.000001371 0.000005618 45 1 0.000000353 -0.000002621 -0.000002060 46 1 -0.000000225 0.000001421 -0.000000337 47 1 0.000000242 -0.000001501 -0.000001645 48 1 -0.000000403 0.000002574 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000074 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= 1.27D-11 DEPred=-2.02D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00294 0.00348 0.00477 0.00605 Eigenvalues --- 0.00852 0.01008 0.01201 0.01499 0.01560 Eigenvalues --- 0.01740 0.01863 0.01957 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02320 0.02333 0.02476 Eigenvalues --- 0.02525 0.02731 0.02850 0.03781 0.03925 Eigenvalues --- 0.04959 0.05183 0.05315 0.05550 0.05619 Eigenvalues --- 0.05691 0.05940 0.06500 0.06539 0.06825 Eigenvalues --- 0.07825 0.08280 0.08436 0.09324 0.12419 Eigenvalues --- 0.14388 0.15081 0.15349 0.15925 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16036 0.16082 0.16177 0.16365 0.17092 Eigenvalues --- 0.17625 0.19493 0.20543 0.21967 0.22117 Eigenvalues --- 0.22785 0.23110 0.23285 0.24013 0.24034 Eigenvalues --- 0.24286 0.24747 0.24849 0.25000 0.25153 Eigenvalues --- 0.25484 0.25880 0.26289 0.26775 0.27430 Eigenvalues --- 0.28703 0.29255 0.29780 0.30717 0.32092 Eigenvalues --- 0.32606 0.32780 0.33451 0.34512 0.34549 Eigenvalues --- 0.34624 0.34691 0.34881 0.34899 0.35092 Eigenvalues --- 0.35484 0.35489 0.35502 0.35638 0.35675 Eigenvalues --- 0.35720 0.35774 0.36004 0.36060 0.36267 Eigenvalues --- 0.36387 0.40191 0.41700 0.42066 0.42698 Eigenvalues --- 0.43062 0.43501 0.44509 0.45936 0.46425 Eigenvalues --- 0.46729 0.46969 0.47452 0.47769 0.47828 Eigenvalues --- 0.48115 0.48910 0.49585 0.50093 0.51952 Eigenvalues --- 0.52336 0.53529 0.54963 0.56459 0.61187 Eigenvalues --- 0.64154 0.65512 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.36961601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05032996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.052822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724890 -0.422792 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420673 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185962 0.388814 -1.347099 30 6 0 6.375612 0.240340 -0.625635 31 6 0 7.621257 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306862 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311055 3.219133 44 1 0 -2.864393 4.390472 -1.198572 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093920 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635458 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744660 9.482305 11.046531 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975541 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839731 12.362704 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649789 4.515836 12.163739 2.547977 18 C 1.379111 6.024207 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533515 22 C 2.313861 6.500650 7.980024 7.767283 4.790544 23 C 7.379797 5.254226 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836466 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726856 7.732312 5.806786 44 H 7.160891 2.101082 2.149990 11.991514 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737358 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550515 9.738348 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536221 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709009 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814161 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784489 31 C 11.260956 6.620430 13.396128 4.229676 10.863991 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945725 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212887 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992109 48 H 9.315860 5.884826 11.089142 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052673 6.952403 34 H 7.012012 6.349760 8.218300 7.659181 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437880 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807603 8.157125 10.517448 8.991304 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825839 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129579 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736477 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139683 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625389 6.642797 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299347 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817731 4.765064 7.319340 4.294304 47 H 13.173604 11.225845 4.717124 11.489962 2.455646 48 H 10.456949 10.003138 6.316392 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190939610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769609802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003036 -0.000001892 2 9 0.000000323 -0.000002013 -0.000000386 3 9 -0.000000197 0.000001661 0.000000253 4 8 -0.000000164 0.000001425 0.000000600 5 7 0.000000334 -0.000000853 0.000002739 6 7 0.000000135 -0.000000271 -0.000001493 7 7 -0.000000138 0.000000527 0.000003738 8 7 0.000000104 -0.000000535 0.000004856 9 7 -0.000000170 0.000001773 -0.000000298 10 6 -0.000000058 0.000000190 -0.000000013 11 6 -0.000000010 -0.000000383 -0.000001587 12 6 0.000000183 -0.000001156 0.000001378 13 6 -0.000000040 0.000000521 0.000000250 14 6 -0.000000193 0.000001070 -0.000002598 15 6 0.000000056 -0.000001084 -0.000001596 16 6 -0.000000007 -0.000000522 -0.000000248 17 6 -0.000000286 0.000002001 0.000000426 18 6 0.000000260 -0.000001406 -0.000001453 19 6 0.000000133 -0.000000211 -0.000000001 20 6 -0.000000342 0.000002474 0.000000450 21 6 0.000000220 -0.000001497 0.000003529 22 6 0.000000305 -0.000002704 -0.000001898 23 6 -0.000000319 0.000001317 0.000000186 24 6 0.000000016 -0.000000609 -0.000001274 25 6 0.000000027 0.000000484 0.000004564 26 6 0.000000143 -0.000001516 -0.000001593 27 6 -0.000000085 0.000000762 -0.000000525 28 6 0.000000257 -0.000000837 -0.000001424 29 6 -0.000000327 0.000001484 -0.000000470 30 6 -0.000000136 0.000000533 -0.000000626 31 6 -0.000000281 0.000001220 -0.000000472 32 1 0.000000130 -0.000001173 -0.000001938 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000385 -0.000002230 0.000000919 35 1 -0.000000306 0.000001886 -0.000002403 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003849 38 1 -0.000000246 0.000001480 0.000001645 39 1 -0.000000488 0.000002899 0.000000590 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000482 -0.000002562 0.000003162 43 1 0.000000525 -0.000003745 -0.000001933 44 1 -0.000000152 0.000001389 0.000005638 45 1 0.000000391 -0.000002642 -0.000002174 46 1 -0.000000222 0.000001490 -0.000000321 47 1 0.000000197 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 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 0.000000043 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 3.27D-11 DEPred=-2.05D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00300 0.00358 0.00459 0.00608 Eigenvalues --- 0.00850 0.01011 0.01188 0.01498 0.01560 Eigenvalues --- 0.01739 0.01862 0.01958 0.02094 0.02104 Eigenvalues --- 0.02151 0.02169 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02262 Eigenvalues --- 0.02276 0.02285 0.02319 0.02334 0.02474 Eigenvalues --- 0.02523 0.02727 0.02848 0.03811 0.03918 Eigenvalues --- 0.04958 0.05155 0.05335 0.05576 0.05619 Eigenvalues --- 0.05692 0.05948 0.06503 0.06544 0.06814 Eigenvalues --- 0.07824 0.08248 0.08352 0.09326 0.12413 Eigenvalues --- 0.14443 0.14774 0.15378 0.15921 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16035 0.16087 0.16179 0.16365 0.17095 Eigenvalues --- 0.17588 0.19420 0.20536 0.21964 0.22188 Eigenvalues --- 0.22780 0.23190 0.23298 0.23989 0.24064 Eigenvalues --- 0.24290 0.24742 0.24851 0.25002 0.25169 Eigenvalues --- 0.25467 0.25881 0.26285 0.26781 0.27516 Eigenvalues --- 0.28678 0.29307 0.29817 0.30546 0.32064 Eigenvalues --- 0.32598 0.32719 0.33692 0.34513 0.34548 Eigenvalues --- 0.34615 0.34687 0.34763 0.34890 0.35086 Eigenvalues --- 0.35484 0.35491 0.35502 0.35640 0.35658 Eigenvalues --- 0.35717 0.35794 0.36002 0.36054 0.36283 Eigenvalues --- 0.36395 0.40271 0.41609 0.42075 0.42689 Eigenvalues --- 0.42954 0.43497 0.44562 0.45920 0.46510 Eigenvalues --- 0.46743 0.46905 0.47447 0.47770 0.47849 Eigenvalues --- 0.48111 0.49059 0.49599 0.50090 0.51907 Eigenvalues --- 0.52346 0.53519 0.54970 0.56462 0.61230 Eigenvalues --- 0.63957 0.65637 1.28213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.55448324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37173018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 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0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.023146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595524 2 9 0 -3.549905 -0.986224 1.770208 3 9 0 -6.992730 -0.953919 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699663 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845295 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626050 9 7 0 8.627942 0.999025 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891183 15 6 0 0.487905 -1.412396 0.896641 16 6 0 -3.943214 -0.798702 0.489569 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304198 2.384057 23 6 0 -5.696304 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388886 -1.347067 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621249 0.659715 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099830 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260570 0.990673 41 1 0 -5.164514 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311053 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172991 2.196248 46 1 0 3.059610 0.094034 -1.333870 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821773 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482297 11.046509 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004406 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598873 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036015 4.832353 6.599747 28 C 6.081089 9.988956 13.518801 7.444100 8.784957 29 C 6.286962 9.376750 12.252574 6.003390 7.754144 30 C 6.760400 10.283982 13.443590 7.219255 8.774014 31 C 8.191659 11.676514 14.704051 8.447224 10.011531 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337249 3.902752 7.419961 2.566500 2.075225 34 H 3.340744 2.314407 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151858 37 H 3.828911 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817873 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678619 44 H 8.044409 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877521 5.882118 47 H 6.782588 10.856072 14.515831 8.491316 9.721740 48 H 7.107832 9.839709 12.362695 6.142996 8.014947 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755706 0.000000 10 C 3.201410 2.981322 4.423666 10.328549 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341653 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381872 12.881042 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024207 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288171 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662261 5.389544 5.512613 25 C 6.438300 1.321959 1.355228 11.791819 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454590 8.557771 4.833002 5.541305 28 C 4.873152 8.813178 10.737647 3.509158 7.908020 29 C 4.222192 7.466561 9.599648 3.510363 6.834898 30 C 5.068685 8.590535 10.641466 2.595248 7.917375 31 C 6.469992 9.720513 11.787119 1.159870 9.238565 32 H 3.327668 4.962015 5.977791 10.939024 2.141143 33 H 2.956122 2.719295 4.199483 9.354051 2.163951 34 H 3.981882 3.304716 3.917249 10.983718 2.197570 35 H 2.805753 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193549 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022866 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883723 3.923940 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160887 2.101082 2.149991 11.991497 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639993 7.810000 5.651286 4.737330 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550437 9.738266 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699479 7.004510 5.437900 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968981 8.272481 6.705591 5.509123 30 C 7.536221 7.927370 9.399580 7.724846 6.301896 31 C 8.916898 9.250567 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051706 6.142377 4.721068 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368119 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226505 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310133 10.120149 3.780601 11.668334 11.500410 29 C 9.387501 8.690660 3.763104 10.676165 10.057459 30 C 10.430788 9.924643 4.269820 11.755855 11.302140 31 C 11.778243 11.143844 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815990 33 H 4.137739 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570977 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717730 8.035618 6.057845 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615964 12.533509 48 H 9.712322 8.761001 4.630356 10.947194 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834502 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212491 27 C 7.902122 3.763363 9.718277 1.400137 7.715882 28 C 9.988510 4.412963 12.186722 2.421563 10.029699 29 C 9.048538 4.946549 10.948245 2.421653 8.669332 30 C 10.029713 5.208995 12.124596 2.794298 9.784474 31 C 11.260935 6.620427 13.396121 4.229675 10.863973 32 H 4.832236 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838551 6.111544 4.607140 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714017 8.513584 2.161183 9.971231 6.017739 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203933 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653937 46 H 7.212800 4.024191 8.803116 2.146125 6.907838 47 H 10.888803 5.076797 13.182736 3.404427 10.992150 48 H 9.315783 5.884819 11.089132 3.404744 8.698383 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814986 6.820954 6.052623 6.952381 34 H 7.012018 6.349717 8.218300 7.659139 8.504225 35 H 6.209163 4.755867 7.159609 5.936241 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785608 38 H 6.942359 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148914 10.203319 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260712 8.437827 10.372121 9.642084 10.546208 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157074 10.517472 8.991252 10.145407 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314920 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470440 41 H 12.962091 5.791029 6.572843 6.161513 5.545209 42 H 11.825816 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129563 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269180 5.814547 3.952219 47 H 2.675066 8.948872 7.736500 9.076943 8.160361 48 H 2.675715 8.056732 6.502765 8.162262 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182425 8.308149 3.712038 4.569615 6.816133 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623844 5.094831 4.210654 5.939488 9.435419 47 H 9.705746 8.494646 8.828926 10.721140 13.289281 48 H 7.925076 7.345214 6.299308 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817647 4.765048 7.319248 4.294303 47 H 13.173597 11.225875 4.717134 11.490008 2.455647 48 H 10.456943 10.003063 6.316379 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197213211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775883034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1992 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000256 -0.000002923 -0.000002159 2 9 0.000000246 -0.000001982 -0.000000401 3 9 -0.000000486 0.000001670 0.000000175 4 8 -0.000000310 0.000001467 0.000000346 5 7 -0.000000356 -0.000000655 0.000002799 6 7 -0.000000115 -0.000000471 -0.000001121 7 7 0.000000196 0.000000359 0.000003202 8 7 0.000000259 -0.000000912 0.000004752 9 7 -0.000000510 0.000001701 -0.000000203 10 6 0.000000028 0.000000051 0.000000393 11 6 0.000000125 -0.000000270 -0.000001493 12 6 0.000000279 -0.000001158 0.000001008 13 6 -0.000000207 0.000000581 -0.000000056 14 6 -0.000000215 0.000000926 -0.000002801 15 6 0.000000274 -0.000001019 -0.000001584 16 6 0.000000366 -0.000000507 0.000000091 17 6 -0.000000321 0.000002150 0.000000436 18 6 0.000000103 -0.000001091 -0.000001495 19 6 -0.000000315 -0.000000164 -0.000000336 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000503 -0.000001473 0.000003611 22 6 0.000000584 -0.000002932 -0.000001723 23 6 0.000000213 0.000001318 0.000000386 24 6 0.000000189 -0.000000762 -0.000001233 25 6 -0.000000035 0.000000471 0.000005166 26 6 0.000000289 -0.000001398 -0.000001740 27 6 -0.000000198 0.000000884 -0.000000735 28 6 -0.000000153 -0.000000931 -0.000001357 29 6 -0.000000082 0.000001340 -0.000000156 30 6 -0.000000085 0.000000668 -0.000000879 31 6 0.000000084 0.000001295 -0.000000548 32 1 0.000000254 -0.000001319 -0.000001865 33 1 0.000000229 -0.000001237 0.000001438 34 1 0.000000262 -0.000002233 0.000000859 35 1 -0.000000347 0.000001865 -0.000002286 36 1 -0.000000298 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000123 0.000001684 0.000001633 39 1 -0.000000379 0.000002908 0.000000654 40 1 0.000000236 -0.000001090 -0.000000240 41 1 -0.000000567 0.000003618 0.000000710 42 1 0.000000280 -0.000002389 0.000003163 43 1 0.000000607 -0.000003764 -0.000001960 44 1 -0.000000147 0.000001371 0.000005618 45 1 0.000000353 -0.000002621 -0.000002060 46 1 -0.000000225 0.000001421 -0.000000337 47 1 0.000000242 -0.000001502 -0.000001645 48 1 -0.000000403 0.000002574 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 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 0.000000074 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= -1.36D-11 DEPred=-2.02D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00295 0.00348 0.00477 0.00605 Eigenvalues --- 0.00851 0.01009 0.01201 0.01499 0.01561 Eigenvalues --- 0.01741 0.01863 0.01957 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02320 0.02335 0.02476 Eigenvalues --- 0.02525 0.02731 0.02851 0.03793 0.03925 Eigenvalues --- 0.04960 0.05183 0.05316 0.05550 0.05619 Eigenvalues --- 0.05691 0.05941 0.06500 0.06540 0.06825 Eigenvalues --- 0.07827 0.08280 0.08438 0.09324 0.12422 Eigenvalues --- 0.14388 0.15077 0.15349 0.15926 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16037 0.16082 0.16178 0.16366 0.17094 Eigenvalues --- 0.17628 0.19492 0.20553 0.21966 0.22120 Eigenvalues --- 0.22786 0.23117 0.23284 0.24013 0.24035 Eigenvalues --- 0.24286 0.24745 0.24850 0.25001 0.25152 Eigenvalues --- 0.25496 0.25880 0.26291 0.26786 0.27430 Eigenvalues --- 0.28705 0.29258 0.29784 0.30717 0.32096 Eigenvalues --- 0.32606 0.32782 0.33454 0.34512 0.34549 Eigenvalues --- 0.34624 0.34690 0.34882 0.34900 0.35092 Eigenvalues --- 0.35484 0.35489 0.35502 0.35638 0.35675 Eigenvalues --- 0.35720 0.35779 0.36005 0.36060 0.36267 Eigenvalues --- 0.36387 0.40190 0.41699 0.42067 0.42700 Eigenvalues --- 0.43062 0.43501 0.44509 0.45938 0.46422 Eigenvalues --- 0.46729 0.46969 0.47453 0.47768 0.47830 Eigenvalues --- 0.48118 0.48902 0.49589 0.50093 0.51952 Eigenvalues --- 0.52338 0.53528 0.54966 0.56461 0.61188 Eigenvalues --- 0.64157 0.65518 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.36424306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05058784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 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-3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.055898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232484 -1.269216 5 7 0 -2.113607 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845302 2.724890 -0.422792 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253379 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528920 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420673 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185962 0.388814 -1.347099 30 6 0 6.375612 0.240340 -0.625635 31 6 0 7.621256 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306862 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021759 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311055 3.219133 44 1 0 -2.864393 4.390472 -1.198572 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635458 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744659 9.482305 11.046531 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034961 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754194 30 C 6.760403 10.283989 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975541 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839731 12.362704 6.143018 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649789 4.515836 12.163739 2.547977 18 C 1.379111 6.024207 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533515 22 C 2.313861 6.500650 7.980024 7.767283 4.790544 23 C 7.379797 5.254226 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590552 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836466 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726856 7.732312 5.806787 44 H 7.160891 2.101082 2.149990 11.991513 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737358 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550515 9.738348 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536221 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709009 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880127 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570226 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553967 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784489 31 C 11.260956 6.620430 13.396128 4.229676 10.863990 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945725 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212887 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992109 48 H 9.315860 5.884826 11.089142 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052673 6.952403 34 H 7.012012 6.349760 8.218300 7.659180 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437879 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807603 8.157125 10.517448 8.991304 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825839 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129578 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736477 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139683 4.681545 2.399556 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625388 6.642797 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299347 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817731 4.765064 7.319340 4.294304 47 H 13.173604 11.225845 4.717124 11.489962 2.455646 48 H 10.456949 10.003138 6.316393 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190928546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769598739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003037 -0.000001893 2 9 0.000000323 -0.000002013 -0.000000386 3 9 -0.000000197 0.000001661 0.000000253 4 8 -0.000000165 0.000001427 0.000000600 5 7 0.000000331 -0.000000852 0.000002736 6 7 0.000000135 -0.000000272 -0.000001493 7 7 -0.000000134 0.000000528 0.000003738 8 7 0.000000105 -0.000000535 0.000004858 9 7 -0.000000170 0.000001773 -0.000000298 10 6 -0.000000059 0.000000190 -0.000000012 11 6 -0.000000009 -0.000000382 -0.000001587 12 6 0.000000183 -0.000001156 0.000001378 13 6 -0.000000040 0.000000522 0.000000251 14 6 -0.000000193 0.000001070 -0.000002598 15 6 0.000000056 -0.000001084 -0.000001595 16 6 -0.000000007 -0.000000522 -0.000000247 17 6 -0.000000286 0.000002001 0.000000426 18 6 0.000000260 -0.000001407 -0.000001454 19 6 0.000000133 -0.000000211 -0.000000001 20 6 -0.000000342 0.000002474 0.000000450 21 6 0.000000220 -0.000001497 0.000003529 22 6 0.000000305 -0.000002702 -0.000001898 23 6 -0.000000319 0.000001316 0.000000186 24 6 0.000000016 -0.000000610 -0.000001274 25 6 0.000000025 0.000000479 0.000004564 26 6 0.000000143 -0.000001516 -0.000001594 27 6 -0.000000085 0.000000763 -0.000000524 28 6 0.000000257 -0.000000836 -0.000001424 29 6 -0.000000326 0.000001484 -0.000000470 30 6 -0.000000136 0.000000533 -0.000000626 31 6 -0.000000280 0.000001220 -0.000000473 32 1 0.000000130 -0.000001173 -0.000001938 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000385 -0.000002230 0.000000919 35 1 -0.000000307 0.000001886 -0.000002402 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003849 38 1 -0.000000246 0.000001480 0.000001644 39 1 -0.000000488 0.000002899 0.000000589 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000482 -0.000002562 0.000003162 43 1 0.000000525 -0.000003745 -0.000001933 44 1 -0.000000151 0.000001389 0.000005638 45 1 0.000000391 -0.000002642 -0.000002174 46 1 -0.000000223 0.000001490 -0.000000321 47 1 0.000000197 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000042 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= 1.09D-11 DEPred=-2.06D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00301 0.00358 0.00459 0.00608 Eigenvalues --- 0.00849 0.01011 0.01189 0.01498 0.01561 Eigenvalues --- 0.01740 0.01862 0.01958 0.02094 0.02104 Eigenvalues --- 0.02151 0.02169 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02320 0.02337 0.02474 Eigenvalues --- 0.02524 0.02728 0.02849 0.03822 0.03918 Eigenvalues --- 0.04959 0.05155 0.05336 0.05576 0.05619 Eigenvalues --- 0.05693 0.05949 0.06503 0.06545 0.06814 Eigenvalues --- 0.07826 0.08248 0.08354 0.09326 0.12416 Eigenvalues --- 0.14442 0.14771 0.15379 0.15922 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16036 0.16087 0.16180 0.16366 0.17096 Eigenvalues --- 0.17590 0.19419 0.20544 0.21964 0.22189 Eigenvalues --- 0.22781 0.23196 0.23298 0.23989 0.24064 Eigenvalues --- 0.24291 0.24741 0.24852 0.25003 0.25168 Eigenvalues --- 0.25479 0.25881 0.26288 0.26793 0.27518 Eigenvalues --- 0.28679 0.29311 0.29821 0.30547 0.32067 Eigenvalues --- 0.32597 0.32722 0.33694 0.34513 0.34548 Eigenvalues --- 0.34615 0.34687 0.34765 0.34890 0.35087 Eigenvalues --- 0.35484 0.35491 0.35502 0.35640 0.35658 Eigenvalues --- 0.35718 0.35799 0.36002 0.36054 0.36283 Eigenvalues --- 0.36395 0.40271 0.41610 0.42075 0.42692 Eigenvalues --- 0.42953 0.43498 0.44562 0.45922 0.46507 Eigenvalues --- 0.46742 0.46907 0.47448 0.47771 0.47850 Eigenvalues --- 0.48114 0.49049 0.49604 0.50090 0.51907 Eigenvalues --- 0.52349 0.53519 0.54972 0.56464 0.61232 Eigenvalues --- 0.63961 0.65641 1.28221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.53664625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37207202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.023956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595524 2 9 0 -3.549905 -0.986224 1.770208 3 9 0 -6.992730 -0.953918 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699663 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845295 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626050 9 7 0 8.627942 0.999025 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891183 15 6 0 0.487905 -1.412396 0.896641 16 6 0 -3.943214 -0.798702 0.489569 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304198 2.384057 23 6 0 -5.696304 -0.785240 -1.097854 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795519 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388886 -1.347067 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621249 0.659715 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099830 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260570 0.990673 41 1 0 -5.164514 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311054 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172992 2.196248 46 1 0 3.059610 0.094034 -1.333870 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821773 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482297 11.046509 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662325 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004406 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598873 25 C 7.097428 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036015 4.832353 6.599747 28 C 6.081089 9.988956 13.518801 7.444100 8.784957 29 C 6.286962 9.376750 12.252574 6.003390 7.754144 30 C 6.760400 10.283982 13.443590 7.219255 8.774014 31 C 8.191659 11.676514 14.704051 8.447224 10.011531 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337249 3.902752 7.419961 2.566500 2.075225 34 H 3.340744 2.314407 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470881 3.111017 5.151858 37 H 3.828911 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817873 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678619 44 H 8.044409 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877521 5.882118 47 H 6.782588 10.856072 14.515831 8.491316 9.721739 48 H 7.107832 9.839709 12.362695 6.142996 8.014947 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755706 0.000000 10 C 3.201410 2.981322 4.423666 10.328548 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341653 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381872 12.881042 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024206 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288171 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662260 5.389544 5.512613 25 C 6.438300 1.321959 1.355228 11.791819 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454590 8.557771 4.833002 5.541305 28 C 4.873152 8.813178 10.737647 3.509158 7.908020 29 C 4.222192 7.466561 9.599647 3.510363 6.834898 30 C 5.068685 8.590535 10.641466 2.595248 7.917375 31 C 6.469992 9.720513 11.787119 1.159870 9.238565 32 H 3.327668 4.962014 5.977791 10.939024 2.141143 33 H 2.956122 2.719295 4.199483 9.354051 2.163951 34 H 3.981882 3.304716 3.917249 10.983718 2.197570 35 H 2.805754 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193550 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022866 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883723 3.923940 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160887 2.101082 2.149991 11.991497 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469238 5.639993 7.810000 5.651286 4.737330 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550437 9.738265 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699479 7.004510 5.437900 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968981 8.272481 6.705591 5.509123 30 C 7.536221 7.927370 9.399580 7.724846 6.301896 31 C 8.916898 9.250567 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051706 6.142377 4.721069 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368119 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226504 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310132 10.120149 3.780601 11.668334 11.500410 29 C 9.387501 8.690660 3.763104 10.676165 10.057459 30 C 10.430788 9.924643 4.269820 11.755855 11.302140 31 C 11.778243 11.143844 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815990 33 H 4.137739 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688557 4.204474 5.161138 35 H 4.570977 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717730 8.035618 6.057845 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615964 12.533509 48 H 9.712322 8.761001 4.630356 10.947194 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834502 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212490 27 C 7.902121 3.763363 9.718277 1.400137 7.715882 28 C 9.988510 4.412963 12.186722 2.421563 10.029699 29 C 9.048538 4.946549 10.948245 2.421653 8.669332 30 C 10.029713 5.208995 12.124596 2.794298 9.784474 31 C 11.260935 6.620427 13.396121 4.229675 10.863973 32 H 4.832235 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838551 6.111544 4.607140 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714017 8.513584 2.161183 9.971231 6.017739 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203933 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176197 2.746011 11.343089 2.161945 9.653937 46 H 7.212800 4.024191 8.803116 2.146125 6.907837 47 H 10.888803 5.076797 13.182736 3.404427 10.992150 48 H 9.315783 5.884819 11.089132 3.404744 8.698383 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814986 6.820954 6.052623 6.952381 34 H 7.012018 6.349717 8.218300 7.659139 8.504225 35 H 6.209163 4.755867 7.159609 5.936242 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785608 38 H 6.942358 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148914 10.203319 12.378839 11.530641 12.554980 41 H 11.191965 9.446553 12.120301 10.521559 11.816797 42 H 9.260712 8.437827 10.372121 9.642084 10.546208 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157073 10.517472 8.991252 10.145407 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314920 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470440 41 H 12.962091 5.791029 6.572843 6.161513 5.545209 42 H 11.825816 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129562 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269180 5.814547 3.952219 47 H 2.675066 8.948872 7.736499 9.076943 8.160361 48 H 2.675715 8.056732 6.502765 8.162262 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182425 8.308149 3.712038 4.569615 6.816133 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623844 5.094831 4.210654 5.939488 9.435419 47 H 9.705746 8.494646 8.828926 10.721140 13.289281 48 H 7.925076 7.345214 6.299308 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296816 10.330715 0.000000 46 H 8.422866 7.817646 4.765048 7.319248 4.294303 47 H 13.173597 11.225875 4.717134 11.490008 2.455647 48 H 10.456943 10.003063 6.316379 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197247479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775917302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1433 726. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000255 -0.000002922 -0.000002159 2 9 0.000000246 -0.000001982 -0.000000401 3 9 -0.000000486 0.000001670 0.000000175 4 8 -0.000000310 0.000001465 0.000000346 5 7 -0.000000353 -0.000000656 0.000002801 6 7 -0.000000114 -0.000000471 -0.000001121 7 7 0.000000193 0.000000358 0.000003202 8 7 0.000000258 -0.000000912 0.000004750 9 7 -0.000000510 0.000001701 -0.000000203 10 6 0.000000028 0.000000052 0.000000393 11 6 0.000000125 -0.000000271 -0.000001494 12 6 0.000000279 -0.000001158 0.000001009 13 6 -0.000000207 0.000000581 -0.000000057 14 6 -0.000000216 0.000000927 -0.000002801 15 6 0.000000273 -0.000001019 -0.000001584 16 6 0.000000365 -0.000000507 0.000000091 17 6 -0.000000321 0.000002149 0.000000436 18 6 0.000000103 -0.000001091 -0.000001495 19 6 -0.000000314 -0.000000164 -0.000000336 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000503 -0.000001474 0.000003610 22 6 0.000000584 -0.000002933 -0.000001724 23 6 0.000000213 0.000001318 0.000000386 24 6 0.000000189 -0.000000762 -0.000001233 25 6 -0.000000035 0.000000475 0.000005166 26 6 0.000000289 -0.000001397 -0.000001740 27 6 -0.000000198 0.000000883 -0.000000736 28 6 -0.000000153 -0.000000932 -0.000001357 29 6 -0.000000083 0.000001339 -0.000000156 30 6 -0.000000085 0.000000668 -0.000000880 31 6 0.000000084 0.000001294 -0.000000547 32 1 0.000000254 -0.000001319 -0.000001865 33 1 0.000000229 -0.000001237 0.000001438 34 1 0.000000263 -0.000002233 0.000000860 35 1 -0.000000346 0.000001865 -0.000002286 36 1 -0.000000297 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000123 0.000001684 0.000001634 39 1 -0.000000379 0.000002908 0.000000654 40 1 0.000000236 -0.000001090 -0.000000240 41 1 -0.000000567 0.000003618 0.000000710 42 1 0.000000280 -0.000002389 0.000003163 43 1 0.000000607 -0.000003764 -0.000001960 44 1 -0.000000148 0.000001371 0.000005618 45 1 0.000000354 -0.000002621 -0.000002061 46 1 -0.000000225 0.000001422 -0.000000336 47 1 0.000000243 -0.000001502 -0.000001645 48 1 -0.000000403 0.000002575 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000074 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= -1.14D-11 DEPred=-2.02D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00295 0.00348 0.00477 0.00605 Eigenvalues --- 0.00851 0.01009 0.01201 0.01499 0.01562 Eigenvalues --- 0.01743 0.01863 0.01957 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02320 0.02338 0.02477 Eigenvalues --- 0.02526 0.02732 0.02852 0.03804 0.03925 Eigenvalues --- 0.04961 0.05183 0.05317 0.05551 0.05619 Eigenvalues --- 0.05691 0.05943 0.06500 0.06541 0.06826 Eigenvalues --- 0.07828 0.08280 0.08440 0.09324 0.12424 Eigenvalues --- 0.14388 0.15072 0.15349 0.15927 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16038 0.16082 0.16179 0.16367 0.17095 Eigenvalues --- 0.17631 0.19491 0.20562 0.21966 0.22123 Eigenvalues --- 0.22787 0.23125 0.23284 0.24013 0.24035 Eigenvalues --- 0.24287 0.24744 0.24851 0.25001 0.25151 Eigenvalues --- 0.25508 0.25880 0.26293 0.26797 0.27431 Eigenvalues --- 0.28706 0.29261 0.29788 0.30717 0.32099 Eigenvalues --- 0.32605 0.32785 0.33456 0.34512 0.34549 Eigenvalues --- 0.34624 0.34690 0.34883 0.34900 0.35092 Eigenvalues --- 0.35484 0.35489 0.35502 0.35638 0.35675 Eigenvalues --- 0.35720 0.35784 0.36005 0.36060 0.36267 Eigenvalues --- 0.36388 0.40190 0.41699 0.42067 0.42702 Eigenvalues --- 0.43061 0.43502 0.44509 0.45940 0.46419 Eigenvalues --- 0.46729 0.46970 0.47454 0.47767 0.47832 Eigenvalues --- 0.48121 0.48894 0.49592 0.50094 0.51952 Eigenvalues --- 0.52341 0.53528 0.54968 0.56463 0.61189 Eigenvalues --- 0.64161 0.65524 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.34415320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05070586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 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2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00006 -0.00006 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.054531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232484 -1.269216 5 7 0 -2.113607 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845302 2.724890 -0.422792 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999009 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253379 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528920 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420674 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185962 0.388814 -1.347099 30 6 0 6.375612 0.240340 -0.625635 31 6 0 7.621256 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306862 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021759 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311055 3.219133 44 1 0 -2.864393 4.390472 -1.198572 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205164 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635458 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744659 9.482305 11.046531 10 C 3.851483 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034961 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754193 30 C 6.760403 10.283989 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975541 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845623 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839731 12.362704 6.143018 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755725 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649789 4.515836 12.163739 2.547977 18 C 1.379111 6.024207 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973786 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533515 22 C 2.313861 6.500650 7.980024 7.767283 4.790544 23 C 7.379797 5.254226 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454640 8.557824 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590551 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836466 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022873 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726856 7.732312 5.806787 44 H 7.160891 2.101082 2.149990 11.991513 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737358 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550515 9.738348 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074823 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536221 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709009 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553966 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212463 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029731 5.208998 12.124603 2.794299 9.784489 31 C 11.260956 6.620430 13.396128 4.229676 10.863990 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945725 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212886 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992109 48 H 9.315859 5.884826 11.089142 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052673 6.952403 34 H 7.012012 6.349760 8.218300 7.659180 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437879 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807603 8.157124 10.517448 8.991304 10.145420 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825839 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669505 5.284462 5.936719 44 H 11.129578 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736477 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139683 4.681545 2.399556 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625388 6.642797 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569602 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299347 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358830 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817730 4.765064 7.319340 4.294304 47 H 13.173604 11.225845 4.717124 11.489962 2.455646 48 H 10.456949 10.003138 6.316393 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190917502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769587696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3352 2937. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003038 -0.000001894 2 9 0.000000323 -0.000002013 -0.000000386 3 9 -0.000000197 0.000001661 0.000000253 4 8 -0.000000165 0.000001428 0.000000600 5 7 0.000000329 -0.000000851 0.000002735 6 7 0.000000135 -0.000000273 -0.000001494 7 7 -0.000000131 0.000000529 0.000003738 8 7 0.000000106 -0.000000535 0.000004859 9 7 -0.000000171 0.000001773 -0.000000298 10 6 -0.000000059 0.000000189 -0.000000012 11 6 -0.000000009 -0.000000381 -0.000001586 12 6 0.000000183 -0.000001156 0.000001377 13 6 -0.000000040 0.000000522 0.000000251 14 6 -0.000000192 0.000001070 -0.000002599 15 6 0.000000056 -0.000001083 -0.000001595 16 6 -0.000000006 -0.000000522 -0.000000247 17 6 -0.000000286 0.000002001 0.000000426 18 6 0.000000260 -0.000001408 -0.000001454 19 6 0.000000133 -0.000000211 -0.000000002 20 6 -0.000000343 0.000002474 0.000000450 21 6 0.000000219 -0.000001496 0.000003530 22 6 0.000000305 -0.000002701 -0.000001897 23 6 -0.000000319 0.000001316 0.000000186 24 6 0.000000016 -0.000000610 -0.000001273 25 6 0.000000025 0.000000476 0.000004564 26 6 0.000000143 -0.000001517 -0.000001594 27 6 -0.000000086 0.000000763 -0.000000523 28 6 0.000000256 -0.000000836 -0.000001424 29 6 -0.000000325 0.000001484 -0.000000470 30 6 -0.000000136 0.000000533 -0.000000626 31 6 -0.000000280 0.000001220 -0.000000473 32 1 0.000000130 -0.000001173 -0.000001938 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000385 -0.000002230 0.000000918 35 1 -0.000000307 0.000001885 -0.000002402 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000613 -0.000003849 38 1 -0.000000246 0.000001480 0.000001644 39 1 -0.000000487 0.000002899 0.000000589 40 1 0.000000137 -0.000001061 -0.000000298 41 1 -0.000000532 0.000003599 0.000000679 42 1 0.000000482 -0.000002562 0.000003162 43 1 0.000000526 -0.000003744 -0.000001932 44 1 -0.000000151 0.000001389 0.000005638 45 1 0.000000390 -0.000002642 -0.000002174 46 1 -0.000000223 0.000001489 -0.000000321 47 1 0.000000197 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000042 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=-2.05D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00237 0.00301 0.00358 0.00459 0.00608 Eigenvalues --- 0.00848 0.01012 0.01189 0.01498 0.01562 Eigenvalues --- 0.01742 0.01862 0.01958 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02320 0.02339 0.02474 Eigenvalues --- 0.02524 0.02729 0.02850 0.03832 0.03918 Eigenvalues --- 0.04960 0.05155 0.05337 0.05576 0.05619 Eigenvalues --- 0.05693 0.05951 0.06503 0.06547 0.06815 Eigenvalues --- 0.07828 0.08248 0.08356 0.09326 0.12418 Eigenvalues --- 0.14442 0.14768 0.15380 0.15923 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16037 0.16087 0.16181 0.16367 0.17097 Eigenvalues --- 0.17593 0.19417 0.20552 0.21963 0.22191 Eigenvalues --- 0.22783 0.23202 0.23298 0.23989 0.24064 Eigenvalues --- 0.24292 0.24740 0.24852 0.25004 0.25168 Eigenvalues --- 0.25491 0.25881 0.26290 0.26806 0.27519 Eigenvalues --- 0.28680 0.29316 0.29825 0.30548 0.32070 Eigenvalues --- 0.32597 0.32725 0.33695 0.34513 0.34548 Eigenvalues --- 0.34615 0.34686 0.34766 0.34890 0.35087 Eigenvalues --- 0.35484 0.35491 0.35502 0.35640 0.35658 Eigenvalues --- 0.35718 0.35804 0.36002 0.36054 0.36283 Eigenvalues --- 0.36395 0.40270 0.41610 0.42076 0.42694 Eigenvalues --- 0.42953 0.43498 0.44561 0.45924 0.46505 Eigenvalues --- 0.46742 0.46909 0.47449 0.47772 0.47851 Eigenvalues --- 0.48117 0.49040 0.49609 0.50090 0.51907 Eigenvalues --- 0.52352 0.53518 0.54973 0.56466 0.61234 Eigenvalues --- 0.63966 0.65646 1.28229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.51468780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37216597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.021321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707127 2.595524 2 9 0 -3.549905 -0.986224 1.770208 3 9 0 -6.992730 -0.953918 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699663 6 7 0 1.554230 -1.055082 0.250584 7 7 0 -1.845295 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626050 9 7 0 8.627942 0.999025 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583706 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891183 15 6 0 0.487905 -1.412396 0.896641 16 6 0 -3.943214 -0.798702 0.489569 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211890 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304198 2.384057 23 6 0 -5.696304 -0.785240 -1.097854 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795519 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388886 -1.347067 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621249 0.659715 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099830 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021730 -2.534263 40 1 0 -5.984100 -1.260570 0.990673 41 1 0 -5.164514 -0.283336 -3.113215 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311054 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172992 2.196248 46 1 0 3.059610 0.094034 -1.333870 47 1 0 7.278054 -0.441051 1.211285 48 1 0 5.205141 0.821773 -2.340778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497847 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635448 6.401112 2.826704 1.353329 8 N 7.156760 4.700216 5.976143 4.774614 2.188342 9 N 9.349085 12.808708 15.744654 9.482297 11.046509 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371216 2.391856 3.829768 12 C 3.662325 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004406 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598872 25 C 7.097429 5.177600 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036015 4.832353 6.599747 28 C 6.081089 9.988956 13.518801 7.444100 8.784957 29 C 6.286962 9.376750 12.252574 6.003390 7.754143 30 C 6.760400 10.283982 13.443590 7.219255 8.774013 31 C 8.191659 11.676514 14.704051 8.447224 10.011531 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337249 3.902752 7.419961 2.566500 2.075225 34 H 3.340744 2.314407 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470881 3.111017 5.151858 37 H 3.828911 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398396 42 H 5.817873 3.137358 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152058 6.678619 44 H 8.044409 6.180009 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074482 46 H 4.896153 7.381595 10.106999 3.877521 5.882117 47 H 6.782588 10.856071 14.515831 8.491316 9.721739 48 H 7.107832 9.839709 12.362695 6.142996 8.014947 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755706 0.000000 10 C 3.201410 2.981322 4.423666 10.328548 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341653 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381872 12.881042 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024206 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288171 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662260 5.389544 5.512613 25 C 6.438299 1.321959 1.355228 11.791819 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454590 8.557771 4.833002 5.541305 28 C 4.873152 8.813178 10.737647 3.509158 7.908020 29 C 4.222192 7.466561 9.599647 3.510363 6.834898 30 C 5.068685 8.590535 10.641466 2.595248 7.917375 31 C 6.469992 9.720513 11.787119 1.159870 9.238565 32 H 3.327668 4.962014 5.977791 10.939024 2.141143 33 H 2.956122 2.719295 4.199483 9.354050 2.163951 34 H 3.981882 3.304716 3.917249 10.983718 2.197570 35 H 2.805754 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193550 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549122 4.836476 11.459457 2.711753 40 H 7.577359 5.917053 5.377181 15.022866 4.726189 41 H 7.553294 5.225410 5.579003 13.927121 4.711021 42 H 6.368406 3.227687 2.152231 12.883723 3.923940 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160887 2.101082 2.149991 11.991497 4.924086 45 H 4.091006 8.426221 10.123739 5.633804 7.124233 46 H 2.469238 5.639993 7.810000 5.651286 4.737330 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550437 9.738265 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563906 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405037 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159705 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699479 7.004510 5.437900 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968981 8.272481 6.705591 5.509123 30 C 7.536221 7.927370 9.399580 7.724846 6.301896 31 C 8.916898 9.250567 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624621 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051706 6.142377 4.721069 3.722657 47 H 8.289017 8.733358 10.412802 8.629341 6.866486 48 H 7.050425 7.368119 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226504 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897802 7.767524 1.475717 9.251498 9.140418 25 C 4.677907 4.178468 7.308241 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310132 10.120149 3.780601 11.668334 11.500410 29 C 9.387501 8.690660 3.763104 10.676165 10.057459 30 C 10.430788 9.924643 4.269820 11.755855 11.302140 31 C 11.778243 11.143844 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981408 4.815990 33 H 4.137739 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688557 4.204474 5.161138 35 H 4.570977 3.833102 4.107389 5.593194 4.990921 36 H 3.385755 3.000762 5.355823 4.171956 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636694 7.082446 4.054138 5.150416 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717730 8.035618 6.057845 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615964 12.533509 48 H 9.712322 8.761001 4.630356 10.947194 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834502 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212490 27 C 7.902121 3.763363 9.718277 1.400137 7.715882 28 C 9.988510 4.412963 12.186722 2.421563 10.029698 29 C 9.048537 4.946549 10.948244 2.421653 8.669331 30 C 10.029713 5.208995 12.124596 2.794298 9.784474 31 C 11.260935 6.620427 13.396121 4.229675 10.863973 32 H 4.832235 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838551 6.111544 4.607140 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551775 38 H 3.706801 5.654401 5.090491 5.583098 3.187846 39 H 4.603493 7.258904 3.369686 7.386742 4.193927 40 H 4.714017 8.513584 2.161183 9.971231 6.017739 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927806 4.875598 8.203933 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176196 2.746011 11.343089 2.161945 9.653937 46 H 7.212800 4.024191 8.803116 2.146125 6.907837 47 H 10.888803 5.076797 13.182736 3.404427 10.992150 48 H 9.315783 5.884819 11.089132 3.404744 8.698383 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814986 6.820954 6.052623 6.952381 34 H 7.012018 6.349717 8.218300 7.659139 8.504225 35 H 6.209163 4.755867 7.159609 5.936242 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785608 38 H 6.942358 5.169695 7.782334 6.244711 7.480562 39 H 8.779720 6.966939 9.660038 8.039432 9.332344 40 H 11.148914 10.203319 12.378839 11.530641 12.554980 41 H 11.191966 9.446553 12.120301 10.521559 11.816797 42 H 9.260712 8.437827 10.372120 9.642084 10.546208 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157073 10.517472 8.991251 10.145407 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314920 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300050 4.508521 4.619383 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470440 41 H 12.962091 5.791029 6.572843 6.161513 5.545209 42 H 11.825815 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284456 5.936718 44 H 11.129562 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269180 5.814547 3.952219 47 H 2.675066 8.948872 7.736499 9.076943 8.160361 48 H 2.675715 8.056732 6.502765 8.162261 6.180800 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681534 2.399556 0.000000 40 H 4.982738 6.188880 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259579 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182425 8.308149 3.712038 4.569614 6.816133 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623844 5.094831 4.210654 5.939488 9.435419 47 H 9.705746 8.494646 8.828925 10.721140 13.289281 48 H 7.925076 7.345214 6.299308 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461523 7.598380 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355328 2.296816 10.330715 0.000000 46 H 8.422866 7.817646 4.765048 7.319247 4.294303 47 H 13.173597 11.225874 4.717134 11.490007 2.455647 48 H 10.456943 10.003062 6.316379 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197272787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775942610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1349 251. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000255 -0.000002921 -0.000002158 2 9 0.000000246 -0.000001982 -0.000000400 3 9 -0.000000486 0.000001670 0.000000175 4 8 -0.000000309 0.000001465 0.000000347 5 7 -0.000000351 -0.000000657 0.000002802 6 7 -0.000000113 -0.000000470 -0.000001121 7 7 0.000000190 0.000000358 0.000003203 8 7 0.000000258 -0.000000912 0.000004749 9 7 -0.000000510 0.000001702 -0.000000204 10 6 0.000000028 0.000000052 0.000000392 11 6 0.000000125 -0.000000272 -0.000001494 12 6 0.000000280 -0.000001158 0.000001009 13 6 -0.000000207 0.000000581 -0.000000057 14 6 -0.000000216 0.000000927 -0.000002801 15 6 0.000000273 -0.000001019 -0.000001584 16 6 0.000000364 -0.000000507 0.000000090 17 6 -0.000000321 0.000002149 0.000000436 18 6 0.000000103 -0.000001090 -0.000001495 19 6 -0.000000313 -0.000000164 -0.000000335 20 6 -0.000000431 0.000002383 0.000000462 21 6 0.000000503 -0.000001474 0.000003610 22 6 0.000000584 -0.000002934 -0.000001724 23 6 0.000000212 0.000001319 0.000000385 24 6 0.000000188 -0.000000762 -0.000001234 25 6 -0.000000034 0.000000478 0.000005165 26 6 0.000000289 -0.000001397 -0.000001740 27 6 -0.000000197 0.000000883 -0.000000736 28 6 -0.000000153 -0.000000932 -0.000001356 29 6 -0.000000083 0.000001339 -0.000000156 30 6 -0.000000085 0.000000668 -0.000000880 31 6 0.000000083 0.000001294 -0.000000547 32 1 0.000000254 -0.000001319 -0.000001865 33 1 0.000000229 -0.000001237 0.000001438 34 1 0.000000263 -0.000002233 0.000000860 35 1 -0.000000346 0.000001865 -0.000002287 36 1 -0.000000297 0.000001499 -0.000002688 37 1 -0.000000150 0.000000598 -0.000003882 38 1 -0.000000123 0.000001683 0.000001634 39 1 -0.000000379 0.000002907 0.000000654 40 1 0.000000236 -0.000001090 -0.000000240 41 1 -0.000000567 0.000003617 0.000000710 42 1 0.000000280 -0.000002389 0.000003163 43 1 0.000000607 -0.000003764 -0.000001960 44 1 -0.000000148 0.000001371 0.000005618 45 1 0.000000354 -0.000002621 -0.000002061 46 1 -0.000000224 0.000001422 -0.000000336 47 1 0.000000243 -0.000001502 -0.000001645 48 1 -0.000000403 0.000002575 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001551 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 0.000000074 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= -1.64D-11 DEPred=-2.02D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00205 0.00295 0.00348 0.00476 0.00606 Eigenvalues --- 0.00850 0.01010 0.01202 0.01499 0.01564 Eigenvalues --- 0.01742 0.01863 0.01957 0.02094 0.02103 Eigenvalues --- 0.02151 0.02169 0.02185 0.02199 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02340 0.02477 Eigenvalues --- 0.02526 0.02733 0.02853 0.03814 0.03925 Eigenvalues --- 0.04962 0.05183 0.05318 0.05553 0.05619 Eigenvalues --- 0.05691 0.05944 0.06500 0.06545 0.06825 Eigenvalues --- 0.07832 0.08281 0.08442 0.09329 0.12427 Eigenvalues --- 0.14405 0.15066 0.15381 0.15929 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16039 0.16084 0.16180 0.16371 0.17098 Eigenvalues --- 0.17633 0.19490 0.20576 0.21965 0.22136 Eigenvalues --- 0.22802 0.23134 0.23283 0.24015 0.24038 Eigenvalues --- 0.24287 0.24749 0.24852 0.25002 0.25153 Eigenvalues --- 0.25513 0.25882 0.26295 0.26805 0.27419 Eigenvalues --- 0.28734 0.29264 0.29783 0.30737 0.32103 Eigenvalues --- 0.32630 0.32794 0.33471 0.34512 0.34548 Eigenvalues --- 0.34626 0.34689 0.34894 0.34904 0.35091 Eigenvalues --- 0.35485 0.35488 0.35503 0.35637 0.35675 Eigenvalues --- 0.35720 0.35789 0.36005 0.36060 0.36265 Eigenvalues --- 0.36419 0.40188 0.41687 0.42067 0.42707 Eigenvalues --- 0.43060 0.43500 0.44509 0.45941 0.46406 Eigenvalues --- 0.46728 0.46960 0.47459 0.47761 0.47835 Eigenvalues --- 0.48127 0.48873 0.49580 0.50094 0.51974 Eigenvalues --- 0.52353 0.53527 0.54972 0.56451 0.61172 Eigenvalues --- 0.64118 0.65514 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.31615794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04997304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.051291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549904 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232484 -1.269216 5 7 0 -2.113607 2.018081 0.699675 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845302 2.724890 -0.422792 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999009 -1.668090 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253379 -1.767725 18 6 0 2.656782 -0.986625 1.076199 19 6 0 -5.286718 -0.979868 0.211884 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197504 2.528920 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643939 -0.420674 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185962 0.388814 -1.347099 30 6 0 6.375612 0.240340 -0.625635 31 6 0 7.621256 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306862 1.078881 1.099845 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021759 -2.534258 40 1 0 -5.984099 -1.260591 0.990664 41 1 0 -5.164519 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311056 3.219133 44 1 0 -2.864393 4.390472 -1.198573 45 1 0 5.150998 -1.172876 2.196297 46 1 0 3.059631 0.093921 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205163 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961608 4.635457 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744659 9.482305 11.046531 10 C 3.851483 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937445 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921583 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590838 21 C 5.939787 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177616 6.301225 4.034961 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599797 28 C 6.081088 9.988953 13.518806 7.444100 8.784946 29 C 6.286966 9.376766 12.252582 6.003406 7.754193 30 C 6.760403 10.283989 13.443597 7.219264 8.774033 31 C 8.191662 11.676522 14.704058 8.447233 10.011552 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337237 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975541 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583200 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825327 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044398 6.180025 6.756035 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882202 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839731 12.362704 6.143018 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755725 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361916 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474174 3.649789 4.515836 12.163739 2.547977 18 C 1.379111 6.024207 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853257 14.179852 3.864428 20 C 6.813720 4.639374 4.973786 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533515 22 C 2.313861 6.500650 7.980024 7.767283 4.790544 23 C 7.379797 5.254226 5.111411 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454640 8.557823 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599700 3.510362 6.834914 30 C 5.068686 8.590551 10.641482 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830735 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549106 4.836466 11.459462 2.711752 40 H 7.577361 5.917056 5.377195 15.022872 4.726188 41 H 7.553302 5.225395 5.578991 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726856 7.732312 5.806787 44 H 7.160891 2.101082 2.149990 11.991513 4.924088 45 H 4.091015 8.426175 10.123683 5.633805 7.124225 46 H 2.469227 5.640082 7.810091 5.651285 4.737358 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550514 9.738348 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910497 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699521 7.004523 5.437873 4.124354 28 C 7.352881 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969021 8.272494 6.705566 5.509121 30 C 7.536221 7.927387 9.399588 7.724841 6.301897 31 C 8.916898 9.250585 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935218 40 H 5.163146 5.067390 3.424257 5.650332 6.474469 41 H 5.621931 5.709009 3.422469 5.387536 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051775 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832454 4.226510 4.784596 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290158 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162970 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717725 8.035616 6.057854 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553966 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090524 7.713341 5.337665 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212462 27 C 7.902173 3.763370 9.718286 1.400137 7.715933 28 C 9.988495 4.412961 12.186725 2.421563 10.029678 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029731 5.208998 12.124603 2.794299 9.784489 31 C 11.260955 6.620430 13.396128 4.229676 10.863990 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945725 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393472 7.551777 38 H 3.706802 5.654393 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714025 8.513584 2.161184 9.971235 6.017749 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927809 4.875595 8.203947 3.149902 43 H 7.620461 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212886 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992108 48 H 9.315859 5.884826 11.089142 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815040 6.820947 6.052673 6.952402 34 H 7.012012 6.349760 8.218300 7.659180 8.504246 35 H 6.209181 4.755834 7.159622 5.936212 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732625 37 H 6.493924 5.651906 7.607657 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437879 10.372110 9.642136 10.546230 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807603 8.157124 10.517448 8.991304 10.145420 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727828 0.000000 36 H 10.020027 2.493838 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825839 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669506 5.284462 5.936719 44 H 11.129578 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269268 5.814612 3.952155 47 H 2.675067 8.948876 7.736477 9.076930 8.160384 48 H 2.675714 8.056725 6.502835 8.162317 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139683 4.681545 2.399556 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523537 5.259572 4.309750 43 H 6.831116 5.625388 6.642797 8.316919 9.352782 44 H 7.182426 8.308151 3.712038 4.569603 6.816145 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094763 4.210705 5.939498 9.435436 47 H 9.705768 8.494681 8.828906 10.721143 13.289278 48 H 7.925036 7.345160 6.299347 8.004445 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598383 0.000000 44 H 5.549825 4.165655 9.358831 0.000000 45 H 11.635812 9.355284 2.296792 10.330657 0.000000 46 H 8.422873 7.817730 4.765064 7.319339 4.294304 47 H 13.173604 11.225845 4.717124 11.489962 2.455646 48 H 10.456949 10.003138 6.316393 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190942368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769612561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003038 -0.000001897 2 9 0.000000323 -0.000002012 -0.000000390 3 9 -0.000000203 0.000001660 0.000000252 4 8 -0.000000163 0.000001429 0.000000597 5 7 0.000000323 -0.000000846 0.000002734 6 7 0.000000137 -0.000000272 -0.000001498 7 7 -0.000000129 0.000000530 0.000003739 8 7 0.000000103 -0.000000530 0.000004859 9 7 -0.000000169 0.000001773 -0.000000299 10 6 -0.000000062 0.000000186 -0.000000008 11 6 -0.000000011 -0.000000378 -0.000001587 12 6 0.000000183 -0.000001160 0.000001377 13 6 -0.000000039 0.000000523 0.000000251 14 6 -0.000000192 0.000001071 -0.000002597 15 6 0.000000054 -0.000001086 -0.000001591 16 6 -0.000000004 -0.000000522 -0.000000243 17 6 -0.000000284 0.000002001 0.000000428 18 6 0.000000260 -0.000001409 -0.000001454 19 6 0.000000129 -0.000000211 -0.000000004 20 6 -0.000000345 0.000002474 0.000000448 21 6 0.000000224 -0.000001502 0.000003532 22 6 0.000000304 -0.000002701 -0.000001896 23 6 -0.000000310 0.000001316 0.000000190 24 6 0.000000015 -0.000000609 -0.000001274 25 6 0.000000026 0.000000473 0.000004562 26 6 0.000000142 -0.000001519 -0.000001593 27 6 -0.000000086 0.000000762 -0.000000518 28 6 0.000000259 -0.000000835 -0.000001426 29 6 -0.000000323 0.000001486 -0.000000474 30 6 -0.000000137 0.000000532 -0.000000623 31 6 -0.000000281 0.000001220 -0.000000473 32 1 0.000000130 -0.000001174 -0.000001938 33 1 0.000000212 -0.000001294 0.000001381 34 1 0.000000385 -0.000002229 0.000000918 35 1 -0.000000307 0.000001885 -0.000002403 36 1 -0.000000256 0.000001502 -0.000002682 37 1 -0.000000133 0.000000612 -0.000003849 38 1 -0.000000247 0.000001480 0.000001643 39 1 -0.000000488 0.000002899 0.000000588 40 1 0.000000138 -0.000001061 -0.000000298 41 1 -0.000000531 0.000003599 0.000000679 42 1 0.000000482 -0.000002561 0.000003162 43 1 0.000000525 -0.000003744 -0.000001932 44 1 -0.000000151 0.000001389 0.000005638 45 1 0.000000391 -0.000002642 -0.000002174 46 1 -0.000000223 0.000001490 -0.000000323 47 1 0.000000197 -0.000001549 -0.000001698 48 1 -0.000000391 0.000002590 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 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= 4.27D-11 DEPred=-2.05D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00236 0.00301 0.00358 0.00460 0.00611 Eigenvalues --- 0.00847 0.01012 0.01187 0.01498 0.01563 Eigenvalues --- 0.01740 0.01863 0.01957 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02320 0.02341 0.02474 Eigenvalues --- 0.02525 0.02730 0.02850 0.03840 0.03915 Eigenvalues --- 0.04963 0.05155 0.05338 0.05579 0.05619 Eigenvalues --- 0.05693 0.05953 0.06503 0.06549 0.06801 Eigenvalues --- 0.07838 0.08250 0.08361 0.09332 0.12420 Eigenvalues --- 0.14475 0.14772 0.15405 0.15924 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16039 0.16092 0.16182 0.16370 0.17100 Eigenvalues --- 0.17594 0.19429 0.20558 0.21964 0.22198 Eigenvalues --- 0.22798 0.23211 0.23300 0.23991 0.24067 Eigenvalues --- 0.24294 0.24747 0.24854 0.25005 0.25164 Eigenvalues --- 0.25494 0.25883 0.26308 0.26814 0.27504 Eigenvalues --- 0.28750 0.29322 0.29816 0.30538 0.32067 Eigenvalues --- 0.32629 0.32731 0.33721 0.34514 0.34548 Eigenvalues --- 0.34623 0.34694 0.34769 0.34879 0.35086 Eigenvalues --- 0.35484 0.35491 0.35501 0.35640 0.35660 Eigenvalues --- 0.35718 0.35812 0.36004 0.36057 0.36293 Eigenvalues --- 0.36411 0.40275 0.41599 0.42077 0.42697 Eigenvalues --- 0.42939 0.43494 0.44551 0.45928 0.46506 Eigenvalues --- 0.46743 0.46894 0.47464 0.47769 0.47863 Eigenvalues --- 0.48126 0.49003 0.49607 0.50096 0.51920 Eigenvalues --- 0.52371 0.53521 0.54982 0.56455 0.61205 Eigenvalues --- 0.63910 0.65609 1.28250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.50873647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36275451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.027243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707127 2.595523 2 9 0 -3.549905 -0.986223 1.770208 3 9 0 -6.992730 -0.953918 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113597 2.018087 0.699663 6 7 0 1.554229 -1.055082 0.250584 7 7 0 -1.845296 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626051 9 7 0 8.627942 0.999025 -1.668080 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583706 0.285866 12 6 0 -1.361780 0.816095 1.000583 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891184 15 6 0 0.487905 -1.412396 0.896641 16 6 0 -3.943214 -0.798701 0.489569 17 6 0 -3.470732 -0.253397 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979858 0.211891 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197496 2.528926 1.301354 22 6 0 2.414572 -1.304198 2.384057 23 6 0 -5.696304 -0.785240 -1.097854 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795520 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208829 27 6 0 3.986522 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185947 0.388887 -1.347067 30 6 0 6.375606 0.240350 -0.625629 31 6 0 7.621249 0.659715 -1.202530 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099829 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668618 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552606 38 1 0 -1.008381 1.180241 -1.368703 39 1 0 -2.756863 0.021729 -2.534264 40 1 0 -5.984100 -1.260569 0.990674 41 1 0 -5.164514 -0.283337 -3.113215 42 1 0 -3.605921 2.119124 2.213706 43 1 0 3.099179 -1.311054 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172992 2.196248 46 1 0 3.059610 0.094034 -1.333870 47 1 0 7.278053 -0.441051 1.211285 48 1 0 5.205141 0.821774 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497846 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635447 6.401112 2.826704 1.353329 8 N 7.156760 4.700215 5.976143 4.774615 2.188342 9 N 9.349085 12.808708 15.744654 9.482297 11.046509 10 C 3.851487 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113085 6.371216 2.391856 3.829768 12 C 3.662324 2.937442 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855177 14 C 3.921579 4.126953 6.400770 2.820486 5.019162 15 C 1.745602 4.153150 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617937 18 C 2.534771 6.245365 9.960892 4.363459 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590850 21 C 5.939794 3.563746 5.814000 4.190263 1.340830 22 C 1.715963 6.004406 10.143908 5.112464 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147761 6.598872 25 C 7.097429 5.177599 6.301227 4.034961 2.088925 26 C 4.707195 8.721715 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036015 4.832353 6.599746 28 C 6.081089 9.988955 13.518801 7.444100 8.784957 29 C 6.286962 9.376750 12.252574 6.003390 7.754143 30 C 6.760400 10.283982 13.443590 7.219255 8.774013 31 C 8.191659 11.676513 14.704051 8.447224 10.011530 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337249 3.902751 7.419961 2.566500 2.075226 34 H 3.340743 2.314406 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949689 2.530016 5.200089 36 H 4.788835 3.939991 5.470881 3.111017 5.151858 37 H 3.828911 4.642533 7.093873 3.847498 5.928563 38 H 5.213378 4.583195 6.353561 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854545 40 H 6.946830 2.570651 2.607925 5.835831 5.080853 41 H 8.349687 5.191226 2.597195 4.752422 5.398397 42 H 5.817872 3.137357 5.825333 4.845619 2.128278 43 H 2.453021 6.812871 11.102317 6.152058 6.678618 44 H 8.044409 6.180008 6.756035 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041085 8.074481 46 H 4.896153 7.381594 10.106999 3.877521 5.882117 47 H 6.782588 10.856071 14.515831 8.491316 9.721739 48 H 7.107832 9.839709 12.362695 6.142996 8.014946 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755706 0.000000 10 C 3.201410 2.981322 4.423666 10.328548 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341652 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124833 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381871 12.881042 2.574649 17 C 5.474168 3.649799 4.515841 12.163733 2.547977 18 C 1.379111 6.024207 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639385 4.973792 13.520313 3.842252 21 C 6.043851 2.199906 1.323092 12.288170 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790544 23 C 7.379792 5.254232 5.111411 14.446203 4.328699 24 C 2.457585 6.733430 8.662260 5.389544 5.512613 25 C 6.438299 1.321959 1.355228 11.791819 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454590 8.557770 4.833002 5.541305 28 C 4.873152 8.813178 10.737647 3.509158 7.908020 29 C 4.222192 7.466561 9.599647 3.510363 6.834898 30 C 5.068685 8.590535 10.641466 2.595248 7.917374 31 C 6.469992 9.720513 11.787119 1.159870 9.238565 32 H 3.327668 4.962014 5.977791 10.939024 2.141143 33 H 2.956122 2.719295 4.199483 9.354050 2.163951 34 H 3.981881 3.304716 3.917249 10.983717 2.197570 35 H 2.805754 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193550 3.500324 38 H 3.766396 1.995263 4.085607 9.642676 1.934788 39 H 5.244084 3.549122 4.836477 11.459457 2.711753 40 H 7.577359 5.917052 5.377180 15.022866 4.726189 41 H 7.553294 5.225410 5.579004 13.927121 4.711021 42 H 6.368405 3.227687 2.152231 12.883722 3.923941 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160887 2.101082 2.149991 11.991497 4.924086 45 H 4.091006 8.426222 10.123739 5.633804 7.124233 46 H 2.469238 5.639993 7.810000 5.651286 4.737330 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550437 9.738265 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563905 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405036 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867455 5.831143 20 C 4.741685 4.800299 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514873 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081987 6.530923 6.171122 26 C 6.159705 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699479 7.004510 5.437901 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968981 8.272481 6.705591 5.509123 30 C 7.536221 7.927369 9.399580 7.724846 6.301896 31 C 8.916898 9.250566 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706853 1.092579 3.447191 37 H 2.163873 4.705943 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650334 6.474469 41 H 5.621923 5.709017 3.422469 5.387523 7.021650 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051705 6.142377 4.721069 3.722657 47 H 8.289017 8.733357 10.412802 8.629340 6.866486 48 H 7.050425 7.368118 8.507796 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226504 4.784604 22 C 6.653274 7.278619 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897802 7.767524 1.475717 9.251497 9.140418 25 C 4.677906 4.178468 7.308241 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310132 10.120149 3.780601 11.668334 11.500410 29 C 9.387501 8.690660 3.763104 10.676165 10.057459 30 C 10.430788 9.924643 4.269820 11.755855 11.302141 31 C 11.778243 11.143845 5.705174 13.088330 12.510927 32 H 2.753041 3.846046 4.310334 3.981409 4.815990 33 H 4.137738 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688557 4.204474 5.161138 35 H 4.570977 3.833102 4.107389 5.593195 4.990921 36 H 3.385756 3.000761 5.355823 4.171957 3.851592 37 H 4.564674 4.627188 4.322438 5.532258 5.581765 38 H 3.997829 2.877101 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636695 7.082445 4.054138 5.150417 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717730 8.035618 6.057844 5.271272 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291190 6.553953 2.671805 8.555921 7.924031 47 H 11.250140 11.155542 4.655327 12.615964 12.533509 48 H 9.712322 8.761002 4.630356 10.947194 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794156 8.841907 0.000000 24 C 7.834501 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212490 27 C 7.902121 3.763363 9.718277 1.400137 7.715882 28 C 9.988509 4.412963 12.186722 2.421563 10.029699 29 C 9.048537 4.946549 10.948245 2.421653 8.669331 30 C 10.029712 5.208996 12.124596 2.794298 9.784474 31 C 11.260934 6.620427 13.396121 4.229675 10.863973 32 H 4.832235 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838550 6.111544 4.607140 3.883935 34 H 2.645197 4.510087 5.149841 5.945709 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495006 37 H 6.910523 4.658428 5.957319 5.393473 7.551774 38 H 3.706802 5.654401 5.090491 5.583098 3.187846 39 H 4.603494 7.258904 3.369686 7.386742 4.193928 40 H 4.714017 8.513583 2.161183 9.971231 6.017738 41 H 5.591636 9.418317 2.143918 9.810256 5.318387 42 H 1.080340 6.927805 4.875599 8.203932 3.149902 43 H 7.620462 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900657 8.601804 1.080361 45 H 9.176196 2.746012 11.343089 2.161945 9.653938 46 H 7.212800 4.024191 8.803116 2.146125 6.907837 47 H 10.888803 5.076797 13.182736 3.404427 10.992150 48 H 9.315782 5.884819 11.089132 3.404744 8.698383 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814986 6.820954 6.052622 6.952380 34 H 7.012018 6.349716 8.218300 7.659138 8.504224 35 H 6.209163 4.755868 7.159609 5.936242 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651943 7.607637 6.898582 7.785608 38 H 6.942359 5.169695 7.782335 6.244711 7.480562 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148914 10.203319 12.378839 11.530641 12.554980 41 H 11.191966 9.446553 12.120301 10.521559 11.816797 42 H 9.260711 8.437826 10.372120 9.642083 10.546207 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157073 10.517472 8.991252 10.145407 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266278 3.314920 0.000000 34 H 9.868257 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276898 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532875 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568281 3.478301 3.477090 39 H 10.482640 4.300049 4.508521 4.619384 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470440 41 H 12.962091 5.791029 6.572843 6.161514 5.545209 42 H 11.825815 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284455 5.936718 44 H 11.129563 6.907428 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066093 6.642499 46 H 4.598456 5.585195 4.269179 5.814546 3.952220 47 H 2.675066 8.948872 7.736499 9.076943 8.160361 48 H 2.675715 8.056732 6.502764 8.162261 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139673 4.681533 2.399556 0.000000 40 H 4.982739 6.188880 6.023453 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259580 4.309741 43 H 6.831114 5.625382 6.642804 8.316917 9.352782 44 H 7.182425 8.308149 3.712038 4.569615 6.816132 45 H 7.950350 6.657752 7.495643 9.291907 11.200524 46 H 5.623844 5.094831 4.210654 5.939488 9.435419 47 H 9.705746 8.494646 8.828926 10.721140 13.289281 48 H 7.925076 7.345214 6.299308 8.004436 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461523 7.598379 0.000000 44 H 5.549837 4.165656 9.358838 0.000000 45 H 11.635802 9.355328 2.296816 10.330715 0.000000 46 H 8.422867 7.817646 4.765048 7.319247 4.294303 47 H 13.173597 11.225874 4.717134 11.490008 2.455647 48 H 10.456943 10.003062 6.316379 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197524796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776194608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2283 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000250 -0.000002921 -0.000002155 2 9 0.000000248 -0.000001987 -0.000000394 3 9 -0.000000475 0.000001671 0.000000177 4 8 -0.000000314 0.000001473 0.000000344 5 7 -0.000000347 -0.000000673 0.000002809 6 7 -0.000000125 -0.000000479 -0.000001109 7 7 0.000000185 0.000000366 0.000003207 8 7 0.000000277 -0.000000932 0.000004744 9 7 -0.000000515 0.000001701 -0.000000203 10 6 0.000000033 0.000000064 0.000000388 11 6 0.000000128 -0.000000281 -0.000001492 12 6 0.000000274 -0.000001149 0.000001013 13 6 -0.000000209 0.000000576 -0.000000056 14 6 -0.000000219 0.000000921 -0.000002808 15 6 0.000000277 -0.000001016 -0.000001591 16 6 0.000000361 -0.000000506 0.000000081 17 6 -0.000000328 0.000002147 0.000000427 18 6 0.000000104 -0.000001084 -0.000001488 19 6 -0.000000306 -0.000000163 -0.000000331 20 6 -0.000000424 0.000002382 0.000000464 21 6 0.000000495 -0.000001470 0.000003623 22 6 0.000000590 -0.000002936 -0.000001726 23 6 0.000000195 0.000001317 0.000000379 24 6 0.000000195 -0.000000766 -0.000001229 25 6 -0.000000036 0.000000496 0.000005150 26 6 0.000000295 -0.000001393 -0.000001740 27 6 -0.000000194 0.000000891 -0.000000756 28 6 -0.000000162 -0.000000937 -0.000001348 29 6 -0.000000090 0.000001334 -0.000000148 30 6 -0.000000085 0.000000672 -0.000000889 31 6 0.000000089 0.000001294 -0.000000545 32 1 0.000000254 -0.000001320 -0.000001862 33 1 0.000000229 -0.000001236 0.000001437 34 1 0.000000264 -0.000002230 0.000000857 35 1 -0.000000347 0.000001866 -0.000002283 36 1 -0.000000298 0.000001499 -0.000002688 37 1 -0.000000151 0.000000599 -0.000003882 38 1 -0.000000125 0.000001681 0.000001630 39 1 -0.000000375 0.000002911 0.000000659 40 1 0.000000235 -0.000001090 -0.000000239 41 1 -0.000000570 0.000003618 0.000000709 42 1 0.000000279 -0.000002391 0.000003164 43 1 0.000000611 -0.000003765 -0.000001962 44 1 -0.000000148 0.000001372 0.000005616 45 1 0.000000353 -0.000002622 -0.000002059 46 1 -0.000000222 0.000001421 -0.000000334 47 1 0.000000244 -0.000001502 -0.000001644 48 1 -0.000000403 0.000002577 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000074 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= -1.50D-11 DEPred=-2.03D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00204 0.00295 0.00348 0.00478 0.00608 Eigenvalues --- 0.00849 0.01010 0.01200 0.01497 0.01564 Eigenvalues --- 0.01740 0.01864 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02342 0.02478 Eigenvalues --- 0.02527 0.02731 0.02852 0.03821 0.03923 Eigenvalues --- 0.04963 0.05181 0.05313 0.05549 0.05619 Eigenvalues --- 0.05692 0.05950 0.06499 0.06550 0.06800 Eigenvalues --- 0.07845 0.08296 0.08441 0.09333 0.12427 Eigenvalues --- 0.14435 0.15070 0.15394 0.15929 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16040 0.16085 0.16181 0.16374 0.17097 Eigenvalues --- 0.17628 0.19474 0.20602 0.21966 0.22141 Eigenvalues --- 0.22813 0.23141 0.23284 0.24006 0.24042 Eigenvalues --- 0.24292 0.24754 0.24853 0.25004 0.25145 Eigenvalues --- 0.25515 0.25885 0.26320 0.26815 0.27379 Eigenvalues --- 0.28802 0.29286 0.29777 0.30753 0.32109 Eigenvalues --- 0.32676 0.32804 0.33516 0.34512 0.34547 Eigenvalues --- 0.34624 0.34689 0.34882 0.34909 0.35090 Eigenvalues --- 0.35485 0.35490 0.35501 0.35637 0.35679 Eigenvalues --- 0.35719 0.35800 0.36006 0.36064 0.36293 Eigenvalues --- 0.36437 0.40194 0.41686 0.42067 0.42710 Eigenvalues --- 0.43051 0.43496 0.44494 0.45951 0.46407 Eigenvalues --- 0.46728 0.46962 0.47463 0.47758 0.47843 Eigenvalues --- 0.48136 0.48820 0.49625 0.50084 0.51985 Eigenvalues --- 0.52370 0.53534 0.54978 0.56456 0.61188 Eigenvalues --- 0.64100 0.65532 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.35001515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04343516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00006 -0.00006 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.081300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549904 -0.986255 1.770200 3 9 0 -6.992732 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269216 5 7 0 -2.113608 2.018081 0.699676 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845302 2.724890 -0.422792 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513030 -0.224058 -0.137166 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891198 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979869 0.211883 20 6 0 -4.810252 -0.424936 -2.099532 21 6 0 -3.197505 2.528920 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696305 -0.785232 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795523 3.643940 -0.420673 26 6 0 5.149795 -0.724816 1.208854 27 6 0 3.986536 -0.017657 -0.784020 28 6 0 6.354429 -0.319829 0.656986 29 6 0 5.185962 0.388813 -1.347099 30 6 0 6.375612 0.240339 -0.625635 31 6 0 7.621256 0.659701 -1.202537 32 1 0 -1.532486 -2.000849 1.057461 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436477 -3.528705 -0.552627 38 1 0 -1.008379 1.180254 -1.368688 39 1 0 -2.756865 0.021760 -2.534258 40 1 0 -5.984099 -1.260592 0.990663 41 1 0 -5.164518 -0.283299 -3.113212 42 1 0 -3.605933 2.119114 2.213719 43 1 0 3.099178 -1.311056 3.219133 44 1 0 -2.864393 4.390472 -1.198572 45 1 0 5.150998 -1.172875 2.196298 46 1 0 3.059631 0.093920 -1.333923 47 1 0 7.278042 -0.440946 1.211332 48 1 0 5.205164 0.821649 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497857 6.084809 2.958297 0.000000 6 N 2.560200 5.325992 8.704467 3.095224 4.806149 7 N 5.961608 4.635458 6.401105 2.826701 1.353329 8 N 7.156752 4.700238 5.976141 4.774615 2.188342 9 N 9.349087 12.808716 15.744659 9.482305 11.046531 10 C 3.851483 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937446 6.370066 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397006 4.108330 2.353686 4.133333 4.590837 21 C 5.939788 3.563767 5.813994 4.190265 1.340830 22 C 1.715963 6.004405 10.143911 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097418 5.177617 6.301225 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016243 11.036023 4.832370 6.599798 28 C 6.081088 9.988953 13.518806 7.444100 8.784947 29 C 6.286966 9.376766 12.252582 6.003406 7.754194 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191662 11.676522 14.704058 8.447233 10.011553 32 H 2.776255 2.367989 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213368 4.583201 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080854 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137382 5.825326 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678619 44 H 8.044398 6.180026 6.756036 4.636190 3.129738 45 H 4.441314 8.713328 12.665436 7.041079 8.074439 46 H 4.896158 7.381620 10.107009 3.877550 5.882203 47 H 6.782586 10.856064 14.515834 8.491312 9.721712 48 H 7.107836 9.839732 12.362704 6.143019 8.015020 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687302 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341672 1.548958 13 C 4.650868 3.361917 4.202155 11.775642 1.536027 14 C 3.033658 5.406666 6.925838 10.124826 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546497 16 C 5.508608 4.201121 4.381885 12.881049 2.574649 17 C 5.474175 3.649789 4.515836 12.163739 2.547977 18 C 1.379111 6.024207 7.797120 6.865034 4.409206 19 C 6.841473 5.096213 4.853258 14.179852 3.864428 20 C 6.813720 4.639374 4.973785 13.520318 3.842252 21 C 6.043859 2.199907 1.323091 12.288192 3.533514 22 C 2.313861 6.500650 7.980025 7.767283 4.790544 23 C 7.379797 5.254226 5.111412 14.446208 4.328699 24 C 2.457585 6.733437 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791837 4.084919 26 C 3.735697 7.968320 9.812803 4.831762 6.815847 27 C 2.839498 6.454641 8.557824 4.833001 5.541322 28 C 4.873156 8.813162 10.737627 3.509160 7.908019 29 C 4.222189 7.466611 9.599701 3.510362 6.834914 30 C 5.068686 8.590551 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199479 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109197 9.341762 2.828503 36 H 4.067415 5.511455 6.830734 11.087162 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995259 4.085607 9.642682 1.934789 39 H 5.244090 3.549105 4.836465 11.459461 2.711752 40 H 7.577361 5.917056 5.377196 15.022873 4.726188 41 H 7.553302 5.225395 5.578990 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883747 3.923947 43 H 3.356289 7.348493 8.726856 7.732312 5.806787 44 H 7.160891 2.101082 2.149990 11.991513 4.924089 45 H 4.091016 8.426174 10.123683 5.633805 7.124225 46 H 2.469227 5.640083 7.810092 5.651285 4.737359 47 H 5.836283 9.794299 11.659116 3.490958 8.896541 48 H 4.854569 7.550515 9.738349 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640740 1.394828 3.624664 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831145 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074823 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514885 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699522 7.004523 5.437873 4.124354 28 C 7.352882 7.806945 9.420983 7.672601 5.972203 29 C 6.583861 6.969022 8.272494 6.705566 5.509121 30 C 7.536221 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163145 5.067391 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254462 7.021473 45 H 6.339202 6.913905 8.605729 6.862319 4.846741 46 H 4.577650 5.051776 6.142397 4.721017 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368175 8.507813 7.059136 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505463 4.151527 6.832454 4.226510 4.784595 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677917 4.178462 7.308241 5.290159 4.840811 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755862 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753042 3.846054 4.310333 3.981413 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162969 4.688568 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385751 3.000770 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532257 5.581774 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636690 7.082455 4.054143 5.150409 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562493 4.717725 8.035616 6.057855 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291210 6.553966 2.671807 8.555938 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712340 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781428 0.000000 25 C 2.090525 7.713341 5.337666 8.010220 0.000000 26 C 8.959507 3.032858 11.088844 1.400356 9.212462 27 C 7.902173 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412961 12.186725 2.421563 10.029677 29 C 9.048589 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784489 31 C 11.260956 6.620430 13.396128 4.229676 10.863990 32 H 4.832244 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341665 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957324 5.393472 7.551777 38 H 3.706802 5.654394 5.090494 5.583098 3.187846 39 H 4.603483 7.258906 3.369686 7.386747 4.193915 40 H 4.714026 8.513584 2.161184 9.971235 6.017750 41 H 5.591623 9.418321 2.143918 9.810263 5.318374 42 H 1.080340 6.927810 4.875595 8.203947 3.149902 43 H 7.620462 1.079855 9.811902 2.943067 8.517492 44 H 3.134654 8.551721 5.900659 8.601807 1.080361 45 H 9.176147 2.746002 11.343091 2.161946 9.653882 46 H 7.212887 4.024200 8.803127 2.146125 6.907929 47 H 10.888769 5.076793 13.182738 3.404427 10.992108 48 H 9.315860 5.884826 11.089142 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815041 6.820947 6.052674 6.952403 34 H 7.012012 6.349760 8.218300 7.659181 8.504247 35 H 6.209181 4.755834 7.159622 5.936211 7.043511 36 H 7.668923 6.417779 8.736826 7.655996 8.732624 37 H 6.493924 5.651906 7.607658 6.898548 7.785601 38 H 6.942343 5.169720 7.782323 6.244735 7.480568 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203330 12.378839 11.530652 12.554986 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260695 8.437880 10.372111 9.642137 10.546231 43 H 2.930858 4.299478 4.259552 5.300443 5.284325 44 H 9.807603 8.157125 10.517448 8.991304 10.145420 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314918 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493838 4.742108 4.532871 1.776047 37 H 9.104515 2.475472 4.896663 4.856704 1.774496 38 H 8.646918 4.034886 2.568280 3.478298 3.477092 39 H 10.482646 4.300057 4.508517 4.619374 3.513609 40 H 13.914142 4.513236 6.141341 4.679413 6.470440 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825840 4.755019 3.634098 2.541518 6.740119 43 H 6.624518 5.157611 4.669506 5.284463 5.936719 44 H 11.129578 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830187 6.005069 7.066068 6.642536 46 H 4.598456 5.585187 4.269269 5.814613 3.952155 47 H 2.675067 8.948876 7.736477 9.076931 8.160384 48 H 2.675714 8.056725 6.502835 8.162318 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188876 6.023459 4.948185 0.000000 41 H 4.513171 6.280416 4.739076 2.495003 4.297512 42 H 6.247159 7.042441 4.523537 5.259572 4.309751 43 H 6.831116 5.625388 6.642797 8.316919 9.352782 44 H 7.182426 8.308152 3.712038 4.569602 6.816146 45 H 7.950384 6.657807 7.495617 9.291911 11.200519 46 H 5.623795 5.094762 4.210705 5.939498 9.435436 47 H 9.705768 8.494682 8.828906 10.721143 13.289278 48 H 7.925036 7.345159 6.299348 8.004445 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461527 7.598384 0.000000 44 H 5.549825 4.165655 9.358831 0.000000 45 H 11.635812 9.355284 2.296791 10.330656 0.000000 46 H 8.422873 7.817731 4.765064 7.319340 4.294304 47 H 13.173604 11.225846 4.717124 11.489962 2.455646 48 H 10.456949 10.003139 6.316393 8.897134 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190700039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769370242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003040 -0.000001896 2 9 0.000000323 -0.000002007 -0.000000390 3 9 -0.000000204 0.000001660 0.000000251 4 8 -0.000000161 0.000001422 0.000000605 5 7 0.000000320 -0.000000842 0.000002727 6 7 0.000000139 -0.000000266 -0.000001501 7 7 -0.000000125 0.000000526 0.000003736 8 7 0.000000095 -0.000000523 0.000004866 9 7 -0.000000167 0.000001773 -0.000000298 10 6 -0.000000063 0.000000181 -0.000000011 11 6 -0.000000011 -0.000000376 -0.000001585 12 6 0.000000186 -0.000001163 0.000001372 13 6 -0.000000038 0.000000525 0.000000253 14 6 -0.000000190 0.000001073 -0.000002595 15 6 0.000000054 -0.000001088 -0.000001593 16 6 -0.000000003 -0.000000522 -0.000000241 17 6 -0.000000284 0.000002005 0.000000430 18 6 0.000000261 -0.000001415 -0.000001457 19 6 0.000000127 -0.000000212 -0.000000005 20 6 -0.000000346 0.000002475 0.000000448 21 6 0.000000224 -0.000001500 0.000003524 22 6 0.000000300 -0.000002698 -0.000001895 23 6 -0.000000308 0.000001316 0.000000191 24 6 0.000000013 -0.000000607 -0.000001275 25 6 0.000000026 0.000000462 0.000004570 26 6 0.000000139 -0.000001522 -0.000001593 27 6 -0.000000088 0.000000761 -0.000000511 28 6 0.000000262 -0.000000833 -0.000001428 29 6 -0.000000322 0.000001488 -0.000000477 30 6 -0.000000137 0.000000530 -0.000000620 31 6 -0.000000284 0.000001221 -0.000000474 32 1 0.000000131 -0.000001171 -0.000001941 33 1 0.000000212 -0.000001294 0.000001382 34 1 0.000000382 -0.000002233 0.000000921 35 1 -0.000000307 0.000001884 -0.000002405 36 1 -0.000000255 0.000001502 -0.000002682 37 1 -0.000000132 0.000000612 -0.000003849 38 1 -0.000000243 0.000001484 0.000001647 39 1 -0.000000492 0.000002896 0.000000585 40 1 0.000000138 -0.000001060 -0.000000299 41 1 -0.000000530 0.000003599 0.000000679 42 1 0.000000483 -0.000002560 0.000003161 43 1 0.000000524 -0.000003743 -0.000001931 44 1 -0.000000151 0.000001389 0.000005639 45 1 0.000000391 -0.000002641 -0.000002175 46 1 -0.000000224 0.000001489 -0.000000324 47 1 0.000000196 -0.000001549 -0.000001699 48 1 -0.000000390 0.000002589 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000043 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= -1.96D-11 DEPred=-2.08D-11 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00236 0.00301 0.00359 0.00462 0.00614 Eigenvalues --- 0.00845 0.01010 0.01184 0.01497 0.01563 Eigenvalues --- 0.01736 0.01864 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02221 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02320 0.02344 0.02475 Eigenvalues --- 0.02526 0.02726 0.02849 0.03847 0.03915 Eigenvalues --- 0.04963 0.05149 0.05338 0.05579 0.05619 Eigenvalues --- 0.05693 0.05960 0.06503 0.06551 0.06786 Eigenvalues --- 0.07853 0.08257 0.08381 0.09336 0.12418 Eigenvalues --- 0.14492 0.14782 0.15406 0.15921 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16040 0.16089 0.16183 0.16375 0.17095 Eigenvalues --- 0.17581 0.19393 0.20604 0.21967 0.22193 Eigenvalues --- 0.22803 0.23204 0.23303 0.23991 0.24067 Eigenvalues --- 0.24302 0.24753 0.24856 0.25006 0.25166 Eigenvalues --- 0.25504 0.25886 0.26319 0.26833 0.27469 Eigenvalues --- 0.28769 0.29340 0.29813 0.30644 0.32082 Eigenvalues --- 0.32643 0.32816 0.33733 0.34514 0.34545 Eigenvalues --- 0.34633 0.34691 0.34780 0.34881 0.35086 Eigenvalues --- 0.35486 0.35493 0.35502 0.35639 0.35664 Eigenvalues --- 0.35718 0.35813 0.36005 0.36060 0.36314 Eigenvalues --- 0.36418 0.40262 0.41581 0.42077 0.42700 Eigenvalues --- 0.42923 0.43517 0.44561 0.45931 0.46494 Eigenvalues --- 0.46744 0.46899 0.47453 0.47770 0.47868 Eigenvalues --- 0.48122 0.48971 0.49607 0.50097 0.51931 Eigenvalues --- 0.52391 0.53527 0.54989 0.56477 0.61280 Eigenvalues --- 0.63963 0.65651 1.28249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.55887824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36323800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.075366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707127 2.595524 2 9 0 -3.549905 -0.986223 1.770208 3 9 0 -6.992729 -0.953919 -1.394680 4 8 0 -0.814900 0.232474 -1.269219 5 7 0 -2.113597 2.018087 0.699664 6 7 0 1.554229 -1.055083 0.250584 7 7 0 -1.845295 2.724889 -0.422809 8 7 0 -3.653251 3.571435 0.626050 9 7 0 8.627942 0.999025 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583705 0.285866 12 6 0 -1.361780 0.816095 1.000584 13 6 0 -2.998512 -0.432732 -0.467575 14 6 0 -0.817893 -2.562561 -0.891183 15 6 0 0.487905 -1.412396 0.896642 16 6 0 -3.943214 -0.798701 0.489568 17 6 0 -3.470731 -0.253398 -1.767727 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979858 0.211890 20 6 0 -4.810249 -0.424960 -2.099533 21 6 0 -3.197497 2.528926 1.301354 22 6 0 2.414572 -1.304198 2.384057 23 6 0 -5.696303 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795519 3.643935 -0.420698 26 6 0 5.149800 -0.724877 1.208828 27 6 0 3.986521 -0.017590 -0.783989 28 6 0 6.354433 -0.319885 0.656961 29 6 0 5.185946 0.388887 -1.347067 30 6 0 6.375605 0.240350 -0.625630 31 6 0 7.621249 0.659715 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306852 1.078885 1.099831 34 1 0 -1.726886 0.428200 1.950448 35 1 0 -0.157120 -2.177669 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436482 -3.528710 -0.552605 38 1 0 -1.008381 1.180242 -1.368702 39 1 0 -2.756862 0.021729 -2.534264 40 1 0 -5.984100 -1.260570 0.990673 41 1 0 -5.164513 -0.283338 -3.113216 42 1 0 -3.605922 2.119124 2.213706 43 1 0 3.099179 -1.311054 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151010 -1.172993 2.196247 46 1 0 3.059609 0.094035 -1.333870 47 1 0 7.278054 -0.441052 1.211284 48 1 0 5.205140 0.821775 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497846 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961618 4.635447 6.401112 2.826704 1.353329 8 N 7.156761 4.700215 5.976144 4.774614 2.188342 9 N 9.349085 12.808708 15.744653 9.482297 11.046509 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371215 2.391856 3.829768 12 C 3.662325 2.937441 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400769 2.820486 5.019162 15 C 1.745602 4.153150 7.837107 3.015602 4.309853 16 C 5.232680 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617938 18 C 2.534771 6.245365 9.960891 4.363458 5.650362 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590851 21 C 5.939795 3.563747 5.814000 4.190263 1.340830 22 C 1.715963 6.004407 10.143908 5.112463 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113431 5.147760 6.598872 25 C 7.097429 5.177599 6.301228 4.034961 2.088925 26 C 4.707195 8.721716 12.420618 6.529540 7.780748 27 C 4.968480 8.016227 11.036014 4.832352 6.599746 28 C 6.081089 9.988956 13.518801 7.444099 8.784957 29 C 6.286962 9.376749 12.252573 6.003389 7.754143 30 C 6.760400 10.283982 13.443589 7.219254 8.774013 31 C 8.191659 11.676513 14.704050 8.447223 10.011530 32 H 2.776256 2.367994 6.076453 3.303955 4.076455 33 H 3.337249 3.902751 7.419961 2.566500 2.075226 34 H 3.340744 2.314406 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949687 2.530016 5.200089 36 H 4.788835 3.939990 5.470879 3.111017 5.151858 37 H 3.828911 4.642532 7.093872 3.847499 5.928563 38 H 5.213379 4.583194 6.353561 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854546 40 H 6.946831 2.570651 2.607925 5.835831 5.080853 41 H 8.349687 5.191226 2.597195 4.752422 5.398397 42 H 5.817873 3.137357 5.825333 4.845619 2.128278 43 H 2.453021 6.812872 11.102317 6.152057 6.678619 44 H 8.044409 6.180008 6.756036 4.636191 3.129739 45 H 4.441316 8.713341 12.665431 7.041084 8.074482 46 H 4.896153 7.381594 10.106998 3.877520 5.882116 47 H 6.782588 10.856072 14.515830 8.491315 9.721740 48 H 7.107832 9.839709 12.362694 6.142995 8.014946 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687282 12.755706 0.000000 10 C 3.201410 2.981322 4.423666 10.328548 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341653 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124834 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381871 12.881042 2.574649 17 C 5.474168 3.649800 4.515842 12.163732 2.547977 18 C 1.379111 6.024206 7.797118 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813713 4.639385 4.973793 13.520312 3.842252 21 C 6.043851 2.199906 1.323092 12.288170 3.533511 22 C 2.313861 6.500654 7.980029 7.767280 4.790545 23 C 7.379792 5.254232 5.111412 14.446202 4.328699 24 C 2.457585 6.733430 8.662260 5.389544 5.512613 25 C 6.438299 1.321959 1.355228 11.791818 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454589 8.557770 4.833002 5.541304 28 C 4.873152 8.813178 10.737647 3.509158 7.908019 29 C 4.222192 7.466560 9.599646 3.510363 6.834897 30 C 5.068685 8.590534 10.641465 2.595248 7.917374 31 C 6.469992 9.720512 11.787119 1.159870 9.238564 32 H 3.327668 4.962014 5.977791 10.939024 2.141143 33 H 2.956123 2.719295 4.199483 9.354050 2.163951 34 H 3.981882 3.304716 3.917249 10.983718 2.197570 35 H 2.805754 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411638 7.883457 10.193550 3.500324 38 H 3.766396 1.995263 4.085606 9.642675 1.934788 39 H 5.244083 3.549122 4.836477 11.459456 2.711753 40 H 7.577359 5.917053 5.377181 15.022866 4.726189 41 H 7.553293 5.225411 5.579005 13.927120 4.711021 42 H 6.368406 3.227687 2.152231 12.883722 3.923941 43 H 3.356289 7.348497 8.726861 7.732306 5.806787 44 H 7.160887 2.101082 2.149991 11.991496 4.924086 45 H 4.091006 8.426222 10.123740 5.633804 7.124233 46 H 2.469237 5.639992 7.809999 5.651286 4.737330 47 H 5.836278 9.794332 11.659158 3.490955 8.896546 48 H 4.854575 7.550436 9.738264 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491898 17 C 3.563905 3.640746 1.394828 3.624654 4.910493 18 C 3.672389 4.405037 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741684 4.800300 2.438388 4.687041 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411100 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196198 6.528076 24 C 4.939853 5.514874 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159704 6.694673 8.324102 6.587905 4.722648 27 C 5.222596 5.699479 7.004509 5.437901 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968981 8.272480 6.705592 5.509123 30 C 7.536221 7.927370 9.399580 7.724846 6.301896 31 C 8.916898 9.250566 10.701071 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745296 1.089039 2.864450 4.224428 3.066529 35 H 2.166711 4.187895 3.544123 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621922 5.709017 3.422468 5.387522 7.021649 42 H 4.986067 2.864563 3.751025 6.271493 5.564684 43 H 4.950588 5.417277 7.179493 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051705 6.142376 4.721069 3.722657 47 H 8.289017 8.733358 10.412802 8.629340 6.866486 48 H 7.050425 7.368118 8.507795 7.059176 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794994 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133712 2.424378 0.000000 21 C 3.505452 4.151534 6.832449 4.226505 4.784605 22 C 6.653274 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897802 7.767523 1.475717 9.251497 9.140418 25 C 4.677906 4.178469 7.308241 5.290151 4.840819 26 C 9.121716 9.132127 2.510230 10.487125 10.499418 27 C 8.069250 7.525554 2.483456 9.376070 8.903919 28 C 10.310132 10.120148 3.780601 11.668334 11.500410 29 C 9.387501 8.690659 3.763104 10.676164 10.057458 30 C 10.430788 9.924642 4.269820 11.755854 11.302139 31 C 11.778242 11.143843 5.705174 13.088329 12.510926 32 H 2.753041 3.846046 4.310334 3.981408 4.815990 33 H 4.137738 4.473029 3.612480 5.461310 5.725212 34 H 2.924306 4.162979 4.688558 4.204474 5.161138 35 H 4.570976 3.833101 4.107389 5.593194 4.990920 36 H 3.385755 3.000761 5.355823 4.171956 3.851591 37 H 4.564673 4.627187 4.322438 5.532257 5.581764 38 H 3.997828 2.877101 4.909814 5.046629 4.191060 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636695 7.082446 4.054138 5.150417 43 H 7.570227 8.315717 2.212042 8.914957 9.572483 44 H 5.562481 4.717731 8.035618 6.057845 5.271273 45 H 9.260548 9.533790 2.740514 10.626434 10.873819 46 H 7.291189 6.553952 2.671805 8.555920 7.924030 47 H 11.250140 11.155541 4.655327 12.615964 12.533508 48 H 9.712321 8.761000 4.630356 10.947194 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794157 8.841907 0.000000 24 C 7.834502 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212491 27 C 7.902121 3.763363 9.718276 1.400137 7.715881 28 C 9.988510 4.412963 12.186722 2.421563 10.029698 29 C 9.048537 4.946548 10.948244 2.421653 8.669330 30 C 10.029712 5.208996 12.124595 2.794298 9.784473 31 C 11.260934 6.620427 13.396121 4.229675 10.863972 32 H 4.832235 4.221902 4.843598 5.693701 5.970235 33 H 3.240225 3.838551 6.111544 4.607140 3.883935 34 H 2.645197 4.510088 5.149841 5.945710 4.135851 35 H 6.341660 4.878598 5.739963 4.914663 6.512260 36 H 6.020827 5.792179 4.341065 6.411271 6.495005 37 H 6.910523 4.658428 5.957318 5.393473 7.551774 38 H 3.706801 5.654401 5.090490 5.583098 3.187846 39 H 4.603494 7.258904 3.369686 7.386741 4.193928 40 H 4.714017 8.513584 2.161183 9.971231 6.017739 41 H 5.591637 9.418317 2.143918 9.810255 5.318388 42 H 1.080340 6.927806 4.875599 8.203933 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517498 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176197 2.746012 11.343089 2.161945 9.653938 46 H 7.212799 4.024191 8.803115 2.146125 6.907836 47 H 10.888803 5.076798 13.182736 3.404427 10.992150 48 H 9.315782 5.884819 11.089130 3.404744 8.698381 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814986 6.820954 6.052623 6.952380 34 H 7.012019 6.349717 8.218301 7.659139 8.504225 35 H 6.209163 4.755868 7.159609 5.936242 7.043518 36 H 7.668906 6.417805 8.736814 7.656021 8.732630 37 H 6.493896 5.651944 7.607637 6.898583 7.785608 38 H 6.942358 5.169694 7.782334 6.244710 7.480562 39 H 8.779719 6.966938 9.660037 8.039430 9.332343 40 H 11.148914 10.203319 12.378839 11.530640 12.554979 41 H 11.191965 9.446552 12.120300 10.521557 11.816795 42 H 9.260712 8.437826 10.372121 9.642083 10.546208 43 H 2.930866 4.299467 4.259556 5.300433 5.284319 44 H 9.807634 8.157072 10.517472 8.991250 10.145406 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266278 3.314919 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742108 4.532874 1.776047 37 H 9.104523 2.475474 4.896660 4.856702 1.774497 38 H 8.646911 4.034884 2.568281 3.478301 3.477090 39 H 10.482639 4.300049 4.508521 4.619384 3.513595 40 H 13.914135 4.513233 6.141344 4.679421 6.470439 41 H 12.962089 5.791029 6.572843 6.161514 5.545208 42 H 11.825815 4.755007 3.634099 2.541516 6.740111 43 H 6.624513 5.157613 4.669508 5.284456 5.936718 44 H 11.129561 6.907428 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066094 6.642499 46 H 4.598456 5.585195 4.269179 5.814546 3.952220 47 H 2.675066 8.948872 7.736500 9.076944 8.160361 48 H 2.675715 8.056732 6.502765 8.162261 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139672 4.681533 2.399556 0.000000 40 H 4.982737 6.188879 6.023453 4.948185 0.000000 41 H 4.513156 6.280401 4.739074 2.495002 4.297511 42 H 6.247153 7.042433 4.523535 5.259580 4.309742 43 H 6.831114 5.625382 6.642804 8.316917 9.352783 44 H 7.182425 8.308149 3.712038 4.569615 6.816132 45 H 7.950349 6.657752 7.495643 9.291906 11.200524 46 H 5.623844 5.094832 4.210653 5.939487 9.435418 47 H 9.705745 8.494646 8.828925 10.721139 13.289281 48 H 7.925076 7.345215 6.299307 8.004435 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461523 7.598381 0.000000 44 H 5.549838 4.165656 9.358838 0.000000 45 H 11.635802 9.355329 2.296817 10.330716 0.000000 46 H 8.422865 7.817645 4.765048 7.319246 4.294303 47 H 13.173596 11.225875 4.717134 11.490008 2.455647 48 H 10.456941 10.003061 6.316379 8.897046 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197537783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776207601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1992 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1992 882. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000254 -0.000002919 -0.000002157 2 9 0.000000231 -0.000001987 -0.000000395 3 9 -0.000000490 0.000001670 0.000000172 4 8 -0.000000314 0.000001459 0.000000341 5 7 -0.000000354 -0.000000654 0.000002809 6 7 -0.000000127 -0.000000475 -0.000001117 7 7 0.000000185 0.000000351 0.000003182 8 7 0.000000261 -0.000000916 0.000004750 9 7 -0.000000509 0.000001705 -0.000000209 10 6 0.000000028 0.000000068 0.000000396 11 6 0.000000130 -0.000000285 -0.000001481 12 6 0.000000295 -0.000001158 0.000001015 13 6 -0.000000216 0.000000578 -0.000000056 14 6 -0.000000219 0.000000917 -0.000002809 15 6 0.000000260 -0.000001002 -0.000001587 16 6 0.000000363 -0.000000508 0.000000088 17 6 -0.000000330 0.000002154 0.000000423 18 6 0.000000108 -0.000001093 -0.000001481 19 6 -0.000000315 -0.000000164 -0.000000331 20 6 -0.000000424 0.000002384 0.000000459 21 6 0.000000492 -0.000001492 0.000003618 22 6 0.000000589 -0.000002932 -0.000001728 23 6 0.000000218 0.000001318 0.000000391 24 6 0.000000192 -0.000000769 -0.000001225 25 6 -0.000000020 0.000000490 0.000005170 26 6 0.000000302 -0.000001395 -0.000001731 27 6 -0.000000190 0.000000895 -0.000000768 28 6 -0.000000155 -0.000000941 -0.000001339 29 6 -0.000000095 0.000001339 -0.000000161 30 6 -0.000000089 0.000000675 -0.000000893 31 6 0.000000076 0.000001287 -0.000000534 32 1 0.000000261 -0.000001317 -0.000001869 33 1 0.000000231 -0.000001232 0.000001441 34 1 0.000000270 -0.000002226 0.000000851 35 1 -0.000000345 0.000001864 -0.000002290 36 1 -0.000000291 0.000001496 -0.000002687 37 1 -0.000000151 0.000000601 -0.000003885 38 1 -0.000000119 0.000001685 0.000001635 39 1 -0.000000381 0.000002911 0.000000657 40 1 0.000000236 -0.000001091 -0.000000237 41 1 -0.000000569 0.000003618 0.000000707 42 1 0.000000280 -0.000002388 0.000003164 43 1 0.000000612 -0.000003766 -0.000001960 44 1 -0.000000147 0.000001369 0.000005616 45 1 0.000000355 -0.000002620 -0.000002060 46 1 -0.000000214 0.000001425 -0.000000336 47 1 0.000000242 -0.000001504 -0.000001639 48 1 -0.000000407 0.000002577 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001551 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 0.000000075 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= -3.37D-11 DEPred=-2.08D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00201 0.00295 0.00344 0.00480 0.00612 Eigenvalues --- 0.00849 0.01013 0.01202 0.01497 0.01563 Eigenvalues --- 0.01742 0.01865 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02185 0.02198 0.02209 Eigenvalues --- 0.02211 0.02216 0.02222 0.02250 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02345 0.02478 Eigenvalues --- 0.02527 0.02731 0.02857 0.03827 0.03924 Eigenvalues --- 0.04967 0.05184 0.05324 0.05561 0.05620 Eigenvalues --- 0.05693 0.05958 0.06500 0.06531 0.06796 Eigenvalues --- 0.07876 0.08313 0.08446 0.09335 0.12431 Eigenvalues --- 0.14450 0.15075 0.15368 0.15929 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16038 0.16086 0.16183 0.16376 0.17090 Eigenvalues --- 0.17633 0.19432 0.20715 0.21970 0.22126 Eigenvalues --- 0.22804 0.23140 0.23285 0.24010 0.24053 Eigenvalues --- 0.24299 0.24757 0.24853 0.25008 0.25165 Eigenvalues --- 0.25521 0.25886 0.26372 0.26857 0.27345 Eigenvalues --- 0.28856 0.29303 0.29765 0.30942 0.32149 Eigenvalues --- 0.32677 0.32859 0.33532 0.34512 0.34546 Eigenvalues --- 0.34642 0.34688 0.34840 0.34930 0.35082 Eigenvalues --- 0.35485 0.35494 0.35501 0.35638 0.35691 Eigenvalues --- 0.35719 0.35792 0.36009 0.36074 0.36308 Eigenvalues --- 0.36383 0.40179 0.41630 0.42069 0.42709 Eigenvalues --- 0.43041 0.43527 0.44520 0.45955 0.46402 Eigenvalues --- 0.46736 0.46952 0.47488 0.47758 0.47874 Eigenvalues --- 0.48135 0.48847 0.49577 0.50195 0.51971 Eigenvalues --- 0.52379 0.53522 0.54991 0.56498 0.61298 Eigenvalues --- 0.64145 0.65505 1.28318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.62749039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01314212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 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3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00006 -0.00006 -2.92759 D90 0.21574 -0.00000 0.00000 -0.00006 -0.00006 0.21569 D91 0.22899 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.175986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549905 -0.986255 1.770200 3 9 0 -6.992733 -0.953905 -1.394684 4 8 0 -0.814903 0.232485 -1.269215 5 7 0 -2.113607 2.018081 0.699676 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845301 2.724890 -0.422791 8 7 0 -3.653255 3.571434 0.626073 9 7 0 8.627949 0.999008 -1.668090 10 6 0 -1.513031 -0.224058 -0.137166 11 6 0 -0.879501 -1.583706 0.285858 12 6 0 -1.361789 0.816088 1.000591 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891199 15 6 0 0.487907 -1.412395 0.896635 16 6 0 -3.943215 -0.798716 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979869 0.211884 20 6 0 -4.810253 -0.424935 -2.099532 21 6 0 -3.197505 2.528919 1.301370 22 6 0 2.414572 -1.304196 2.384055 23 6 0 -5.696306 -0.785231 -1.097858 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795522 3.643940 -0.420673 26 6 0 5.149795 -0.724814 1.208854 27 6 0 3.986536 -0.017659 -0.784021 28 6 0 6.354429 -0.319827 0.656986 29 6 0 5.185963 0.388812 -1.347100 30 6 0 6.375613 0.240339 -0.625635 31 6 0 7.621257 0.659700 -1.202537 32 1 0 -1.532486 -2.000849 1.057460 33 1 0 -0.306863 1.078880 1.099847 34 1 0 -1.726901 0.428185 1.950450 35 1 0 -0.157114 -2.177655 -1.668628 36 1 0 -1.813184 -2.713644 -1.315799 37 1 0 -0.436477 -3.528705 -0.552628 38 1 0 -1.008380 1.180255 -1.368687 39 1 0 -2.756866 0.021761 -2.534258 40 1 0 -5.984099 -1.260592 0.990663 41 1 0 -5.164519 -0.283298 -3.113212 42 1 0 -3.605934 2.119114 2.213718 43 1 0 3.099178 -1.311056 3.219132 44 1 0 -2.864391 4.390472 -1.198572 45 1 0 5.150997 -1.172872 2.196299 46 1 0 3.059631 0.093918 -1.333924 47 1 0 7.278042 -0.440943 1.211333 48 1 0 5.205164 0.821646 -2.340834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266569 6.291966 0.000000 5 N 5.072400 3.497858 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961607 4.635459 6.401106 2.826701 1.353329 8 N 7.156752 4.700238 5.976141 4.774614 2.188342 9 N 9.349087 12.808717 15.744660 9.482305 11.046532 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937446 6.370066 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400779 2.820486 5.019161 15 C 1.745602 4.153148 7.837113 3.015602 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245366 9.960897 4.363461 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397007 4.108330 2.353686 4.133333 4.590837 21 C 5.939788 3.563768 5.813993 4.190264 1.340830 22 C 1.715963 6.004405 10.143912 5.112463 5.863366 23 C 7.495023 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113438 5.147766 6.598884 25 C 7.097418 5.177618 6.301226 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529539 7.780730 27 C 4.968483 8.016244 11.036023 4.832371 6.599799 28 C 6.081088 9.988954 13.518806 7.444100 8.784946 29 C 6.286966 9.376767 12.252582 6.003407 7.754195 30 C 6.760403 10.283990 13.443597 7.219264 8.774034 31 C 8.191662 11.676523 14.704058 8.447233 10.011553 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566505 2.075225 34 H 3.340741 2.314406 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949698 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642522 7.093881 3.847499 5.928563 38 H 5.213368 4.583201 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080854 41 H 8.349690 5.191227 2.597194 4.752421 5.398381 42 H 5.817872 3.137382 5.825325 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678618 44 H 8.044397 6.180027 6.756037 4.636189 3.129738 45 H 4.441314 8.713328 12.665437 7.041079 8.074438 46 H 4.896159 7.381621 10.107010 3.877552 5.882205 47 H 6.782586 10.856064 14.515835 8.491312 9.721711 48 H 7.107836 9.839733 12.362705 6.143019 8.015022 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611704 10.687301 12.755726 0.000000 10 C 3.201414 2.981321 4.423670 10.328557 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341673 1.548958 13 C 4.650868 3.361917 4.202155 11.775643 1.536027 14 C 3.033658 5.406666 6.925837 10.124825 2.553498 15 C 1.296961 4.929693 6.485444 8.868650 2.546496 16 C 5.508608 4.201122 4.381886 12.881050 2.574649 17 C 5.474175 3.649789 4.515835 12.163740 2.547977 18 C 1.379111 6.024206 7.797120 6.865034 4.409206 19 C 6.841473 5.096214 4.853258 14.179852 3.864428 20 C 6.813721 4.639375 4.973785 13.520319 3.842252 21 C 6.043859 2.199907 1.323091 12.288193 3.533514 22 C 2.313861 6.500649 7.980024 7.767283 4.790544 23 C 7.379798 5.254227 5.111411 14.446209 4.328699 24 C 2.457585 6.733436 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791836 4.084919 26 C 3.735697 7.968318 9.812802 4.831762 6.815847 27 C 2.839498 6.454641 8.557825 4.833001 5.541323 28 C 4.873156 8.813161 10.737626 3.509160 7.908019 29 C 4.222189 7.466611 9.599702 3.510362 6.834915 30 C 5.068686 8.590551 10.641483 2.595248 7.917383 31 C 6.469993 9.720532 11.787138 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939022 2.141144 33 H 2.956133 2.719295 4.199480 9.354075 2.163952 34 H 3.981894 3.304716 3.917248 10.983742 2.197568 35 H 2.805751 5.332638 7.109197 9.341762 2.828503 36 H 4.067415 5.511456 6.830734 11.087161 2.770795 37 H 3.275191 6.411637 7.883462 10.193540 3.500324 38 H 3.766396 1.995258 4.085606 9.642682 1.934789 39 H 5.244091 3.549105 4.836464 11.459462 2.711752 40 H 7.577361 5.917057 5.377196 15.022873 4.726189 41 H 7.553302 5.225396 5.578989 13.927127 4.711021 42 H 6.368418 3.227689 2.152229 12.883748 3.923946 43 H 3.356289 7.348492 8.726856 7.732312 5.806787 44 H 7.160890 2.101082 2.149990 11.991512 4.924088 45 H 4.091016 8.426172 10.123681 5.633805 7.124225 46 H 2.469227 5.640084 7.810093 5.651284 4.737360 47 H 5.836283 9.794297 11.659115 3.490958 8.896541 48 H 4.854569 7.550516 9.738350 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491899 17 C 3.563912 3.640739 1.394828 3.624665 4.910498 18 C 3.672390 4.405043 5.888329 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741692 4.800292 2.438388 4.687053 6.166247 21 C 4.828881 2.528658 3.455452 6.032663 5.411103 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196206 6.528080 24 C 4.939854 5.514885 7.018399 5.351131 3.585406 25 C 5.612361 3.474526 4.081993 6.530925 6.171121 26 C 6.159710 6.694661 8.324102 6.587923 4.722652 27 C 5.222592 5.699523 7.004524 5.437872 4.124354 28 C 7.352882 7.806945 9.420984 7.672601 5.972203 29 C 6.583861 6.969023 8.272494 6.705566 5.509121 30 C 7.536222 7.927388 9.399588 7.724841 6.301897 31 C 8.916898 9.250586 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622862 34 H 2.745298 1.089040 2.864443 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749010 3.882313 2.129819 3.624633 4.935219 40 H 5.163146 5.067391 3.424257 5.650332 6.474469 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271501 5.564692 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467930 4.457618 4.880128 7.254462 7.021472 45 H 6.339202 6.913904 8.605729 6.862320 4.846742 46 H 4.577650 5.051777 6.142398 4.721016 3.722652 47 H 8.289024 8.733340 10.412800 8.629364 6.866489 48 H 7.050417 7.368177 8.507814 7.059135 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.795000 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505463 4.151526 6.832454 4.226510 4.784594 22 C 6.653274 7.278621 1.367481 8.008332 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251502 9.140424 25 C 4.677918 4.178462 7.308240 5.290160 4.840811 26 C 9.121714 9.132131 2.510230 10.487126 10.499424 27 C 8.069264 7.525565 2.483457 9.376082 8.903928 28 C 10.310132 10.120153 3.780602 11.668336 11.500415 29 C 9.387515 8.690671 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088338 12.510934 32 H 2.753043 3.846055 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924299 4.162969 4.688569 4.204465 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000771 5.355823 4.171957 3.851603 37 H 4.564670 4.627197 4.322441 5.532258 5.581775 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405906 4.636689 7.082455 4.054142 5.150407 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562494 4.717725 8.035615 6.057856 5.271267 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291211 6.553967 2.671807 8.555939 7.924042 47 H 11.250136 11.155545 4.655327 12.615963 12.533513 48 H 9.712341 8.761014 4.630357 10.947210 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834512 2.538387 9.781429 0.000000 25 C 2.090524 7.713340 5.337666 8.010219 0.000000 26 C 8.959507 3.032858 11.088845 1.400356 9.212461 27 C 7.902175 3.763370 9.718286 1.400137 7.715934 28 C 9.988495 4.412960 12.186726 2.421563 10.029676 29 C 9.048590 4.946554 10.948254 2.421653 8.669384 30 C 10.029732 5.208998 12.124603 2.794299 9.784488 31 C 11.260956 6.620430 13.396128 4.229676 10.863990 32 H 4.832244 4.221901 4.843606 5.693701 5.970241 33 H 3.240222 3.838548 6.111539 4.607154 3.883933 34 H 2.645197 4.510094 5.149829 5.945726 4.135850 35 H 6.341664 4.878600 5.739971 4.914659 6.512262 36 H 6.020829 5.792182 4.341072 6.411269 6.495006 37 H 6.910528 4.658435 5.957325 5.393471 7.551777 38 H 3.706801 5.654393 5.090494 5.583098 3.187845 39 H 4.603482 7.258906 3.369686 7.386747 4.193914 40 H 4.714026 8.513584 2.161184 9.971235 6.017751 41 H 5.591622 9.418322 2.143918 9.810263 5.318374 42 H 1.080340 6.927810 4.875593 8.203948 3.149902 43 H 7.620462 1.079855 9.811902 2.943067 8.517491 44 H 3.134654 8.551720 5.900660 8.601806 1.080361 45 H 9.176146 2.746001 11.343091 2.161946 9.653880 46 H 7.212889 4.024201 8.803128 2.146125 6.907931 47 H 10.888768 5.076793 13.182738 3.404427 10.992106 48 H 9.315862 5.884826 11.089143 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748070 4.815042 6.820947 6.052675 6.952404 34 H 7.012012 6.349762 8.218300 7.659182 8.504247 35 H 6.209181 4.755833 7.159622 5.936211 7.043511 36 H 7.668924 6.417778 8.736826 7.655995 8.732624 37 H 6.493924 5.651905 7.607658 6.898547 7.785601 38 H 6.942343 5.169721 7.782323 6.244736 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203331 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260695 8.437881 10.372111 9.642138 10.546231 43 H 2.930858 4.299479 4.259552 5.300443 5.284325 44 H 9.807601 8.157124 10.517446 8.991304 10.145419 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314918 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104514 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477093 39 H 10.482646 4.300058 4.508517 4.619374 3.513610 40 H 13.914142 4.513236 6.141341 4.679412 6.470440 41 H 12.962098 5.791040 6.572839 6.161501 5.545225 42 H 11.825841 4.755020 3.634098 2.541518 6.740118 43 H 6.624518 5.157611 4.669505 5.284463 5.936719 44 H 11.129577 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830187 6.005067 7.066068 6.642537 46 H 4.598456 5.585187 4.269271 5.814615 3.952153 47 H 2.675067 8.948876 7.736477 9.076931 8.160385 48 H 2.675714 8.056725 6.502837 8.162319 6.180752 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188877 6.023459 4.948185 0.000000 41 H 4.513172 6.280417 4.739076 2.495003 4.297512 42 H 6.247159 7.042442 4.523536 5.259570 4.309750 43 H 6.831116 5.625388 6.642796 8.316919 9.352783 44 H 7.182426 8.308151 3.712037 4.569602 6.816147 45 H 7.950385 6.657808 7.495616 9.291911 11.200519 46 H 5.623794 5.094761 4.210707 5.939499 9.435437 47 H 9.705769 8.494682 8.828905 10.721144 13.289278 48 H 7.925035 7.345158 6.299349 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047888 0.000000 43 H 10.461527 7.598384 0.000000 44 H 5.549825 4.165655 9.358829 0.000000 45 H 11.635812 9.355283 2.296791 10.330654 0.000000 46 H 8.422874 7.817733 4.765065 7.319341 4.294304 47 H 13.173605 11.225845 4.717124 11.489960 2.455645 48 H 10.456950 10.003140 6.316393 8.897135 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190500319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769170528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3183 2873. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000517 -0.000003039 -0.000001897 2 9 0.000000338 -0.000002014 -0.000000385 3 9 -0.000000189 0.000001663 0.000000257 4 8 -0.000000161 0.000001405 0.000000613 5 7 0.000000317 -0.000000874 0.000002741 6 7 0.000000140 -0.000000278 -0.000001485 7 7 -0.000000153 0.000000555 0.000003767 8 7 0.000000133 -0.000000541 0.000004852 9 7 -0.000000186 0.000001766 -0.000000289 10 6 -0.000000054 0.000000176 -0.000000027 11 6 -0.000000014 -0.000000363 -0.000001602 12 6 0.000000182 -0.000001157 0.000001371 13 6 -0.000000035 0.000000532 0.000000255 14 6 -0.000000190 0.000001077 -0.000002593 15 6 0.000000076 -0.000001099 -0.000001599 16 6 0.000000001 -0.000000515 -0.000000247 17 6 -0.000000277 0.000001999 0.000000439 18 6 0.000000254 -0.000001400 -0.000001468 19 6 0.000000129 -0.000000210 -0.000000012 20 6 -0.000000349 0.000002470 0.000000457 21 6 0.000000233 -0.000001484 0.000003525 22 6 0.000000305 -0.000002703 -0.000001891 23 6 -0.000000329 0.000001313 0.000000180 24 6 0.000000019 -0.000000605 -0.000001282 25 6 -0.000000001 0.000000485 0.000004541 26 6 0.000000128 -0.000001516 -0.000001612 27 6 -0.000000096 0.000000755 -0.000000489 28 6 0.000000249 -0.000000825 -0.000001448 29 6 -0.000000311 0.000001480 -0.000000454 30 6 -0.000000136 0.000000526 -0.000000613 31 6 -0.000000248 0.000001234 -0.000000489 32 1 0.000000123 -0.000001180 -0.000001929 33 1 0.000000211 -0.000001297 0.000001377 34 1 0.000000378 -0.000002236 0.000000922 35 1 -0.000000309 0.000001889 -0.000002395 36 1 -0.000000263 0.000001504 -0.000002683 37 1 -0.000000131 0.000000609 -0.000003847 38 1 -0.000000238 0.000001496 0.000001637 39 1 -0.000000486 0.000002895 0.000000588 40 1 0.000000138 -0.000001059 -0.000000302 41 1 -0.000000531 0.000003599 0.000000683 42 1 0.000000480 -0.000002564 0.000003163 43 1 0.000000524 -0.000003741 -0.000001934 44 1 -0.000000152 0.000001394 0.000005638 45 1 0.000000387 -0.000002647 -0.000002169 46 1 -0.000000237 0.000001484 -0.000000321 47 1 0.000000200 -0.000001546 -0.000001705 48 1 -0.000000384 0.000002589 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 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 0.000000045 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= 3.77D-11 DEPred=-2.18D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00236 0.00301 0.00361 0.00462 0.00618 Eigenvalues --- 0.00845 0.01013 0.01185 0.01498 0.01561 Eigenvalues --- 0.01740 0.01865 0.01957 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02183 0.02198 0.02209 Eigenvalues --- 0.02211 0.02217 0.02221 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02320 0.02346 0.02476 Eigenvalues --- 0.02527 0.02727 0.02851 0.03849 0.03916 Eigenvalues --- 0.04969 0.05155 0.05342 0.05584 0.05619 Eigenvalues --- 0.05694 0.05974 0.06502 0.06533 0.06814 Eigenvalues --- 0.07878 0.08264 0.08391 0.09339 0.12421 Eigenvalues --- 0.14506 0.14750 0.15406 0.15916 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16040 0.16087 0.16184 0.16375 0.17086 Eigenvalues --- 0.17592 0.19373 0.20645 0.21963 0.22194 Eigenvalues --- 0.22796 0.23219 0.23306 0.23986 0.24067 Eigenvalues --- 0.24314 0.24742 0.24855 0.25009 0.25170 Eigenvalues --- 0.25509 0.25887 0.26345 0.26864 0.27464 Eigenvalues --- 0.28784 0.29351 0.29817 0.30839 0.32105 Eigenvalues --- 0.32632 0.32892 0.33759 0.34514 0.34544 Eigenvalues --- 0.34637 0.34681 0.34716 0.34875 0.35089 Eigenvalues --- 0.35486 0.35493 0.35504 0.35638 0.35680 Eigenvalues --- 0.35718 0.35813 0.36008 0.36067 0.36312 Eigenvalues --- 0.36406 0.40251 0.41489 0.42080 0.42702 Eigenvalues --- 0.42940 0.43528 0.44551 0.45932 0.46504 Eigenvalues --- 0.46751 0.46899 0.47449 0.47766 0.47878 Eigenvalues --- 0.48100 0.49019 0.49613 0.50135 0.51916 Eigenvalues --- 0.52392 0.53499 0.55001 0.56487 0.61309 Eigenvalues --- 0.63922 0.65582 1.28227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.74029407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35816329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02912 D11 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-0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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 0.000039 0.000004 NO Predicted change in Energy=-2.197845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707128 2.595523 2 9 0 -3.549904 -0.986222 1.770208 3 9 0 -6.992730 -0.953918 -1.394677 4 8 0 -0.814900 0.232474 -1.269221 5 7 0 -2.113596 2.018087 0.699663 6 7 0 1.554229 -1.055083 0.250584 7 7 0 -1.845295 2.724889 -0.422810 8 7 0 -3.653250 3.571435 0.626050 9 7 0 8.627942 0.999027 -1.668079 10 6 0 -1.513028 -0.224058 -0.137168 11 6 0 -0.879504 -1.583706 0.285865 12 6 0 -1.361779 0.816095 1.000583 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817892 -2.562561 -0.891184 15 6 0 0.487905 -1.412396 0.896641 16 6 0 -3.943214 -0.798701 0.489569 17 6 0 -3.470733 -0.253398 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979858 0.211892 20 6 0 -4.810250 -0.424960 -2.099532 21 6 0 -3.197495 2.528926 1.301354 22 6 0 2.414571 -1.304199 2.384057 23 6 0 -5.696304 -0.785240 -1.097853 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795519 3.643935 -0.420699 26 6 0 5.149800 -0.724878 1.208829 27 6 0 3.986521 -0.017589 -0.783988 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185946 0.388888 -1.347066 30 6 0 6.375605 0.240351 -0.625629 31 6 0 7.621249 0.659716 -1.202530 32 1 0 -1.532492 -2.000840 1.057470 33 1 0 -0.306851 1.078884 1.099828 34 1 0 -1.726885 0.428200 1.950447 35 1 0 -0.157120 -2.177669 -1.668618 36 1 0 -1.813190 -2.713655 -1.315782 37 1 0 -0.436482 -3.528711 -0.552606 38 1 0 -1.008382 1.180241 -1.368704 39 1 0 -2.756863 0.021728 -2.534264 40 1 0 -5.984099 -1.260569 0.990675 41 1 0 -5.164515 -0.283338 -3.113214 42 1 0 -3.605919 2.119125 2.213706 43 1 0 3.099179 -1.311055 3.219134 44 1 0 -2.864392 4.390462 -1.198603 45 1 0 5.151009 -1.172994 2.196247 46 1 0 3.059609 0.094036 -1.333869 47 1 0 7.278053 -0.441052 1.211285 48 1 0 5.205140 0.821777 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602038 4.266567 6.291967 0.000000 5 N 5.072408 3.497846 6.084820 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095220 4.806140 7 N 5.961619 4.635447 6.401112 2.826704 1.353329 8 N 7.156760 4.700215 5.976144 4.774614 2.188342 9 N 9.349085 12.808706 15.744654 9.482297 11.046507 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371215 2.391856 3.829768 12 C 3.662325 2.937441 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126953 6.400770 2.820486 5.019162 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232678 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617938 18 C 2.534771 6.245364 9.960891 4.363459 5.650361 19 C 6.540179 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590851 21 C 5.939794 3.563746 5.814000 4.190263 1.340831 22 C 1.715963 6.004405 10.143907 5.112464 5.863366 23 C 7.495021 3.587925 1.340626 4.989310 4.891371 24 C 3.982236 7.619190 11.113432 5.147761 6.598871 25 C 7.097429 5.177599 6.301228 4.034961 2.088925 26 C 4.707195 8.721714 12.420618 6.529541 7.780747 27 C 4.968480 8.016226 11.036015 4.832353 6.599744 28 C 6.081089 9.988954 13.518801 7.444100 8.784956 29 C 6.286962 9.376748 12.252574 6.003390 7.754141 30 C 6.760400 10.283980 13.443590 7.219255 8.774012 31 C 8.191659 11.676512 14.704051 8.447224 10.011529 32 H 2.776256 2.367994 6.076452 3.303955 4.076455 33 H 3.337249 3.902751 7.419961 2.566499 2.075226 34 H 3.340743 2.314406 6.389776 3.352057 2.059551 35 H 4.386969 4.975546 6.949689 2.530016 5.200089 36 H 4.788835 3.939992 5.470881 3.111017 5.151859 37 H 3.828911 4.642533 7.093872 3.847498 5.928563 38 H 5.213380 4.583194 6.353561 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854546 40 H 6.946829 2.570651 2.607925 5.835831 5.080853 41 H 8.349686 5.191226 2.597195 4.752422 5.398397 42 H 5.817872 3.137357 5.825334 4.845619 2.128278 43 H 2.453021 6.812870 11.102316 6.152058 6.678618 44 H 8.044410 6.180008 6.756036 4.636191 3.129739 45 H 4.441316 8.713339 12.665431 7.041085 8.074481 46 H 4.896153 7.381593 10.106999 3.877521 5.882115 47 H 6.782588 10.856070 14.515831 8.491316 9.721738 48 H 7.107832 9.839708 12.362696 6.142996 8.014944 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975921 2.255094 0.000000 9 N 7.611704 10.687281 12.755704 0.000000 10 C 3.201409 2.981322 4.423666 10.328548 0.000000 11 C 2.490732 4.472019 5.863861 10.043901 1.558509 12 C 3.544984 2.429677 3.603195 10.341651 1.548958 13 C 4.650863 3.361917 4.202149 11.775635 1.536026 14 C 3.033659 5.406668 6.925833 10.124834 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381871 12.881042 2.574649 17 C 5.474168 3.649800 4.515842 12.163734 2.547977 18 C 1.379111 6.024206 7.797117 6.865033 4.409204 19 C 6.841469 5.096212 4.853247 14.179845 3.864427 20 C 6.813714 4.639386 4.973793 13.520314 3.842252 21 C 6.043850 2.199906 1.323092 12.288168 3.533511 22 C 2.313861 6.500654 7.980028 7.767279 4.790545 23 C 7.379792 5.254232 5.111412 14.446203 4.328699 24 C 2.457585 6.733429 8.662259 5.389544 5.512613 25 C 6.438299 1.321959 1.355228 11.791817 4.084917 26 C 3.735692 7.968343 9.812829 4.831761 6.815850 27 C 2.839503 6.454588 8.557768 4.833002 5.541304 28 C 4.873152 8.813177 10.737646 3.509158 7.908019 29 C 4.222192 7.466559 9.599645 3.510363 6.834897 30 C 5.068685 8.590533 10.641464 2.595248 7.917374 31 C 6.469992 9.720512 11.787117 1.159870 9.238564 32 H 3.327668 4.962014 5.977791 10.939024 2.141143 33 H 2.956121 2.719295 4.199483 9.354048 2.163951 34 H 3.981880 3.304716 3.917248 10.983716 2.197570 35 H 2.805754 5.332640 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087171 2.770798 37 H 3.275192 6.411638 7.883457 10.193550 3.500324 38 H 3.766396 1.995263 4.085606 9.642676 1.934788 39 H 5.244084 3.549123 4.836477 11.459458 2.711753 40 H 7.577358 5.917053 5.377181 15.022866 4.726189 41 H 7.553294 5.225411 5.579005 13.927122 4.711021 42 H 6.368405 3.227687 2.152231 12.883720 3.923941 43 H 3.356289 7.348497 8.726860 7.732305 5.806787 44 H 7.160887 2.101082 2.149991 11.991496 4.924086 45 H 4.091006 8.426222 10.123739 5.633804 7.124233 46 H 2.469238 5.639991 7.809997 5.651286 4.737329 47 H 5.836278 9.794332 11.659157 3.490955 8.896546 48 H 4.854575 7.550435 9.738262 3.492780 7.147268 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897983 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563905 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405036 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867455 5.831143 20 C 4.741684 4.800300 2.438388 4.687042 6.166241 21 C 4.828876 2.528658 3.455449 6.032659 5.411099 22 C 3.915542 4.546479 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528076 24 C 4.939853 5.514872 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171122 26 C 6.159704 6.694671 8.324102 6.587905 4.722648 27 C 5.222597 5.699477 7.004510 5.437901 4.124357 28 C 7.352877 7.806949 9.420982 7.672588 5.972200 29 C 6.583865 6.968979 8.272480 6.705592 5.509123 30 C 7.536221 7.927368 9.399580 7.724846 6.301896 31 C 8.916898 9.250565 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633237 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181557 2.622861 34 H 2.745296 1.089039 2.864450 4.224428 3.066528 35 H 2.166711 4.187894 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706853 1.092579 3.447191 37 H 2.163873 4.705943 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753989 39 H 3.749003 3.882321 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650334 6.474468 41 H 5.621922 5.709017 3.422469 5.387523 7.021649 42 H 4.986067 2.864563 3.751025 6.271493 5.564683 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051703 6.142376 4.721070 3.722657 47 H 8.289017 8.733357 10.412802 8.629340 6.866486 48 H 7.050425 7.368116 8.507796 7.059177 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794995 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505452 4.151535 6.832448 4.226505 4.784605 22 C 6.653273 7.278619 1.367481 8.008329 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897802 7.767524 1.475717 9.251497 9.140418 25 C 4.677906 4.178469 7.308240 5.290151 4.840819 26 C 9.121715 9.132128 2.510230 10.487124 10.499419 27 C 8.069250 7.525555 2.483456 9.376070 8.903920 28 C 10.310132 10.120149 3.780601 11.668334 11.500411 29 C 9.387501 8.690660 3.763104 10.676164 10.057460 30 C 10.430788 9.924643 4.269820 11.755854 11.302141 31 C 11.778242 11.143845 5.705174 13.088329 12.510927 32 H 2.753040 3.846045 4.310334 3.981408 4.815989 33 H 4.137738 4.473029 3.612479 5.461310 5.725212 34 H 2.924306 4.162979 4.688556 4.204474 5.161139 35 H 4.570977 3.833102 4.107389 5.593195 4.990921 36 H 3.385756 3.000761 5.355823 4.171957 3.851592 37 H 4.564674 4.627187 4.322438 5.532258 5.581764 38 H 3.997828 2.877101 4.909816 5.046628 4.191059 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636695 7.082444 4.054138 5.150417 43 H 7.570226 8.315717 2.212042 8.914956 9.572483 44 H 5.562481 4.717731 8.035618 6.057845 5.271273 45 H 9.260548 9.533791 2.740514 10.626433 10.873820 46 H 7.291189 6.553953 2.671805 8.555921 7.924032 47 H 11.250139 11.155542 4.655327 12.615964 12.533509 48 H 9.712321 8.761002 4.630356 10.947194 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794157 8.841907 0.000000 24 C 7.834500 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959528 3.032862 11.088841 1.400356 9.212490 27 C 7.902119 3.763363 9.718277 1.400137 7.715880 28 C 9.988508 4.412963 12.186722 2.421563 10.029698 29 C 9.048535 4.946548 10.948245 2.421653 8.669329 30 C 10.029710 5.208995 12.124596 2.794298 9.784472 31 C 11.260932 6.620427 13.396122 4.229675 10.863971 32 H 4.832235 4.221902 4.843597 5.693701 5.970235 33 H 3.240225 3.838550 6.111544 4.607138 3.883935 34 H 2.645197 4.510087 5.149841 5.945708 4.135851 35 H 6.341660 4.878598 5.739964 4.914663 6.512260 36 H 6.020827 5.792179 4.341066 6.411271 6.495005 37 H 6.910523 4.658428 5.957319 5.393473 7.551774 38 H 3.706801 5.654402 5.090490 5.583099 3.187846 39 H 4.603495 7.258905 3.369686 7.386742 4.193928 40 H 4.714017 8.513582 2.161183 9.971230 6.017739 41 H 5.591637 9.418317 2.143918 9.810257 5.318388 42 H 1.080340 6.927804 4.875599 8.203931 3.149902 43 H 7.620462 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176196 2.746012 11.343088 2.161945 9.653938 46 H 7.212797 4.024191 8.803116 2.146125 6.907835 47 H 10.888802 5.076798 13.182736 3.404427 10.992149 48 H 9.315779 5.884819 11.089132 3.404744 8.698380 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748085 4.814983 6.820952 6.052620 6.952378 34 H 7.012017 6.349715 8.218299 7.659137 8.504223 35 H 6.209163 4.755868 7.159609 5.936242 7.043518 36 H 7.668906 6.417806 8.736814 7.656021 8.732630 37 H 6.493896 5.651944 7.607637 6.898583 7.785608 38 H 6.942360 5.169695 7.782335 6.244711 7.480563 39 H 8.779720 6.966940 9.660038 8.039432 9.332345 40 H 11.148914 10.203318 12.378838 11.530640 12.554979 41 H 11.191966 9.446554 12.120302 10.521559 11.816797 42 H 9.260710 8.437824 10.372118 9.642081 10.546205 43 H 2.930866 4.299467 4.259556 5.300432 5.284319 44 H 9.807634 8.157072 10.517472 8.991250 10.145406 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314920 0.000000 34 H 9.868255 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276898 4.727827 0.000000 36 H 10.020035 2.493837 4.742108 4.532875 1.776047 37 H 9.104524 2.475474 4.896660 4.856702 1.774497 38 H 8.646912 4.034884 2.568282 3.478301 3.477090 39 H 10.482641 4.300049 4.508521 4.619384 3.513596 40 H 13.914135 4.513233 6.141344 4.679421 6.470441 41 H 12.962092 5.791028 6.572844 6.161514 5.545210 42 H 11.825813 4.755007 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669508 5.284455 5.936718 44 H 11.129561 6.907428 4.773923 5.187481 7.119731 45 H 4.583949 6.830178 6.005109 7.066093 6.642499 46 H 4.598456 5.585195 4.269176 5.814544 3.952221 47 H 2.675066 8.948872 7.736498 9.076942 8.160360 48 H 2.675715 8.056732 6.502762 8.162259 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139672 4.681533 2.399556 0.000000 40 H 4.982739 6.188880 6.023453 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247154 7.042433 4.523535 5.259581 4.309742 43 H 6.831114 5.625382 6.642805 8.316918 9.352781 44 H 7.182425 8.308149 3.712038 4.569616 6.816132 45 H 7.950349 6.657752 7.495645 9.291907 11.200523 46 H 5.623844 5.094833 4.210654 5.939489 9.435418 47 H 9.705745 8.494646 8.828927 10.721141 13.289280 48 H 7.925077 7.345216 6.299308 8.004437 11.858913 41 42 43 44 45 41 H 0.000000 42 H 6.047903 0.000000 43 H 10.461523 7.598379 0.000000 44 H 5.549838 4.165656 9.358838 0.000000 45 H 11.635802 9.355327 2.296817 10.330716 0.000000 46 H 8.422867 7.817643 4.765048 7.319245 4.294303 47 H 13.173597 11.225873 4.717134 11.490008 2.455648 48 H 10.456944 10.003059 6.316379 8.897045 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197815312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776485128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1397 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000251 -0.000002922 -0.000002152 2 9 0.000000230 -0.000001989 -0.000000391 3 9 -0.000000499 0.000001668 0.000000168 4 8 -0.000000329 0.000001447 0.000000341 5 7 -0.000000371 -0.000000650 0.000002783 6 7 -0.000000129 -0.000000470 -0.000001117 7 7 0.000000218 0.000000338 0.000003174 8 7 0.000000226 -0.000000903 0.000004752 9 7 -0.000000510 0.000001704 -0.000000206 10 6 0.000000031 0.000000068 0.000000404 11 6 0.000000136 -0.000000286 -0.000001480 12 6 0.000000299 -0.000001152 0.000000995 13 6 -0.000000210 0.000000576 -0.000000056 14 6 -0.000000219 0.000000929 -0.000002804 15 6 0.000000272 -0.000001012 -0.000001596 16 6 0.000000373 -0.000000503 0.000000082 17 6 -0.000000333 0.000002152 0.000000422 18 6 0.000000115 -0.000001088 -0.000001481 19 6 -0.000000334 -0.000000165 -0.000000345 20 6 -0.000000421 0.000002384 0.000000456 21 6 0.000000512 -0.000001457 0.000003600 22 6 0.000000584 -0.000002935 -0.000001731 23 6 0.000000233 0.000001321 0.000000410 24 6 0.000000187 -0.000000768 -0.000001232 25 6 -0.000000025 0.000000453 0.000005222 26 6 0.000000297 -0.000001392 -0.000001734 27 6 -0.000000192 0.000000887 -0.000000755 28 6 -0.000000156 -0.000000938 -0.000001349 29 6 -0.000000088 0.000001338 -0.000000157 30 6 -0.000000087 0.000000673 -0.000000886 31 6 0.000000080 0.000001290 -0.000000541 32 1 0.000000265 -0.000001320 -0.000001868 33 1 0.000000227 -0.000001227 0.000001440 34 1 0.000000264 -0.000002227 0.000000852 35 1 -0.000000346 0.000001862 -0.000002289 36 1 -0.000000298 0.000001499 -0.000002689 37 1 -0.000000152 0.000000600 -0.000003884 38 1 -0.000000110 0.000001690 0.000001646 39 1 -0.000000371 0.000002911 0.000000657 40 1 0.000000240 -0.000001091 -0.000000235 41 1 -0.000000569 0.000003618 0.000000709 42 1 0.000000274 -0.000002385 0.000003161 43 1 0.000000609 -0.000003766 -0.000001961 44 1 -0.000000149 0.000001365 0.000005621 45 1 0.000000355 -0.000002620 -0.000002060 46 1 -0.000000217 0.000001424 -0.000000337 47 1 0.000000242 -0.000001503 -0.000001640 48 1 -0.000000406 0.000002575 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000077 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= -1.64D-11 DEPred=-2.20D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00296 0.00354 0.00484 0.00616 Eigenvalues --- 0.00854 0.01012 0.01221 0.01499 0.01564 Eigenvalues --- 0.01745 0.01866 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02184 0.02198 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02320 0.02347 0.02478 Eigenvalues --- 0.02529 0.02730 0.02856 0.03834 0.03925 Eigenvalues --- 0.04967 0.05184 0.05295 0.05536 0.05619 Eigenvalues --- 0.05693 0.05972 0.06503 0.06524 0.06812 Eigenvalues --- 0.07871 0.08407 0.08537 0.09348 0.12440 Eigenvalues --- 0.14509 0.15054 0.15364 0.15934 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16040 0.16089 0.16183 0.16382 0.17089 Eigenvalues --- 0.17655 0.19433 0.20750 0.21968 0.22131 Eigenvalues --- 0.22802 0.23146 0.23295 0.24022 0.24050 Eigenvalues --- 0.24306 0.24755 0.24852 0.25008 0.25169 Eigenvalues --- 0.25563 0.25923 0.26365 0.26892 0.27333 Eigenvalues --- 0.28773 0.29317 0.29788 0.30937 0.32148 Eigenvalues --- 0.32725 0.32878 0.33540 0.34513 0.34547 Eigenvalues --- 0.34639 0.34687 0.34802 0.34920 0.35106 Eigenvalues --- 0.35485 0.35494 0.35503 0.35639 0.35694 Eigenvalues --- 0.35719 0.35811 0.36012 0.36076 0.36345 Eigenvalues --- 0.36347 0.40217 0.41690 0.42074 0.42712 Eigenvalues --- 0.43219 0.43531 0.44532 0.45987 0.46474 Eigenvalues --- 0.46742 0.47000 0.47494 0.47759 0.47870 Eigenvalues --- 0.48118 0.48904 0.49885 0.50157 0.51974 Eigenvalues --- 0.52403 0.53534 0.55009 0.56458 0.61148 Eigenvalues --- 0.64119 0.65417 1.28322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.98388535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94062868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.354104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595518 2 9 0 -3.549905 -0.986256 1.770199 3 9 0 -6.992732 -0.953904 -1.394685 4 8 0 -0.814903 0.232486 -1.269215 5 7 0 -2.113608 2.018081 0.699677 6 7 0 1.554233 -1.055082 0.250581 7 7 0 -1.845303 2.724891 -0.422789 8 7 0 -3.653258 3.571432 0.626074 9 7 0 8.627950 0.999006 -1.668091 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361790 0.816088 1.000592 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817886 -2.562552 -0.891199 15 6 0 0.487908 -1.412394 0.896635 16 6 0 -3.943215 -0.798716 0.489563 17 6 0 -3.470735 -0.253377 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979869 0.211883 20 6 0 -4.810252 -0.424934 -2.099532 21 6 0 -3.197507 2.528918 1.301371 22 6 0 2.414572 -1.304196 2.384054 23 6 0 -5.696305 -0.785231 -1.097859 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795525 3.643939 -0.420671 26 6 0 5.149795 -0.724811 1.208856 27 6 0 3.986537 -0.017663 -0.784023 28 6 0 6.354429 -0.319825 0.656987 29 6 0 5.185964 0.388807 -1.347102 30 6 0 6.375613 0.240338 -0.625636 31 6 0 7.621257 0.659698 -1.202538 32 1 0 -1.532486 -2.000849 1.057460 33 1 0 -0.306863 1.078881 1.099847 34 1 0 -1.726901 0.428185 1.950451 35 1 0 -0.157113 -2.177653 -1.668629 36 1 0 -1.813183 -2.713642 -1.315799 37 1 0 -0.436476 -3.528704 -0.552629 38 1 0 -1.008379 1.180256 -1.368686 39 1 0 -2.756865 0.021762 -2.534257 40 1 0 -5.984099 -1.260593 0.990662 41 1 0 -5.164518 -0.283296 -3.113212 42 1 0 -3.605936 2.119112 2.213719 43 1 0 3.099178 -1.311056 3.219132 44 1 0 -2.864395 4.390472 -1.198570 45 1 0 5.150997 -1.172866 2.196301 46 1 0 3.059633 0.093911 -1.333927 47 1 0 7.278042 -0.440939 1.211335 48 1 0 5.205166 0.821639 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497857 6.084808 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806150 7 N 5.961607 4.635458 6.401104 2.826701 1.353329 8 N 7.156752 4.700237 5.976138 4.774614 2.188342 9 N 9.349087 12.808717 15.744660 9.482305 11.046534 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662317 2.937446 6.370066 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126945 6.400779 2.820486 5.019161 15 C 1.745602 4.153148 7.837113 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617925 18 C 2.534771 6.245367 9.960897 4.363461 5.650367 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397007 4.108330 2.353686 4.133333 4.590837 21 C 5.939788 3.563766 5.813992 4.190264 1.340830 22 C 1.715963 6.004406 10.143912 5.112463 5.863367 23 C 7.495023 3.587925 1.340626 4.989309 4.891360 24 C 3.982237 7.619196 11.113438 5.147766 6.598885 25 C 7.097418 5.177616 6.301223 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529538 7.780729 27 C 4.968483 8.016245 11.036023 4.832371 6.599802 28 C 6.081088 9.988954 13.518806 7.444100 8.784946 29 C 6.286966 9.376767 12.252582 6.003408 7.754198 30 C 6.760403 10.283991 13.443597 7.219264 8.774036 31 C 8.191662 11.676523 14.704058 8.447233 10.011555 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337236 3.902753 7.419956 2.566504 2.075225 34 H 3.340741 2.314407 6.389764 3.352057 2.059550 35 H 4.386972 4.975540 6.949697 2.530018 5.200089 36 H 4.788839 3.939982 5.470889 3.111014 5.151855 37 H 3.828922 4.642521 7.093880 3.847499 5.928563 38 H 5.213367 4.583201 6.353565 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752421 5.398380 42 H 5.817871 3.137381 5.825324 4.845622 2.128279 43 H 2.453021 6.812870 11.102320 6.152058 6.678619 44 H 8.044398 6.180026 6.756033 4.636190 3.129738 45 H 4.441314 8.713328 12.665437 7.041078 8.074436 46 H 4.896159 7.381622 10.107010 3.877553 5.882210 47 H 6.782586 10.856064 14.515835 8.491312 9.721711 48 H 7.107837 9.839734 12.362705 6.143020 8.015027 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687304 12.755730 0.000000 10 C 3.201414 2.981321 4.423669 10.328557 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341674 1.548958 13 C 4.650868 3.361916 4.202153 11.775643 1.536027 14 C 3.033657 5.406666 6.925837 10.124824 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381883 12.881050 2.574649 17 C 5.474175 3.649788 4.515833 12.163739 2.547977 18 C 1.379111 6.024208 7.797121 6.865034 4.409207 19 C 6.841473 5.096213 4.853255 14.179852 3.864428 20 C 6.813721 4.639374 4.973782 13.520319 3.842252 21 C 6.043860 2.199907 1.323091 12.288196 3.533514 22 C 2.313861 6.500650 7.980026 7.767283 4.790544 23 C 7.379798 5.254226 5.111408 14.446209 4.328699 24 C 2.457585 6.733438 8.662270 5.389545 5.512619 25 C 6.438305 1.321959 1.355227 11.791840 4.084919 26 C 3.735698 7.968319 9.812802 4.831762 6.815847 27 C 2.839497 6.454645 8.557830 4.833001 5.541323 28 C 4.873156 8.813161 10.737627 3.509160 7.908019 29 C 4.222188 7.466616 9.599707 3.510362 6.834916 30 C 5.068686 8.590554 10.641486 2.595248 7.917384 31 C 6.469993 9.720534 11.787142 1.159870 9.238574 32 H 3.327667 4.962016 5.977799 10.939022 2.141144 33 H 2.956134 2.719295 4.199480 9.354076 2.163952 34 H 3.981894 3.304716 3.917248 10.983743 2.197568 35 H 2.805751 5.332639 7.109196 9.341760 2.828503 36 H 4.067415 5.511455 6.830733 11.087160 2.770795 37 H 3.275191 6.411637 7.883461 10.193539 3.500324 38 H 3.766396 1.995259 4.085606 9.642683 1.934789 39 H 5.244090 3.549105 4.836463 11.459462 2.711752 40 H 7.577361 5.917056 5.377193 15.022873 4.726188 41 H 7.553302 5.225395 5.578987 13.927126 4.711021 42 H 6.368419 3.227689 2.152229 12.883751 3.923946 43 H 3.356289 7.348493 8.726857 7.732313 5.806787 44 H 7.160891 2.101082 2.149990 11.991517 4.924088 45 H 4.091016 8.426171 10.123680 5.633805 7.124224 46 H 2.469226 5.640090 7.810100 5.651284 4.737361 47 H 5.836284 9.794297 11.659115 3.490958 8.896541 48 H 4.854568 7.550522 9.738357 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845166 4.491899 17 C 3.563912 3.640739 1.394828 3.624664 4.910498 18 C 3.672390 4.405044 5.888329 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741692 4.800292 2.438388 4.687053 6.166246 21 C 4.828880 2.528658 3.455451 6.032663 5.411103 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514886 7.018399 5.351130 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159711 6.694661 8.324102 6.587924 4.722653 27 C 5.222591 5.699525 7.004524 5.437870 4.124354 28 C 7.352882 7.806945 9.420984 7.672601 5.972203 29 C 6.583861 6.969025 8.272495 6.705564 5.509121 30 C 7.536221 7.927390 9.399589 7.724840 6.301897 31 C 8.916898 9.250588 10.701080 9.038748 7.719118 32 H 1.093512 2.822677 2.633242 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715578 3.777948 3.753984 39 H 3.749010 3.882313 2.129819 3.624632 4.935219 40 H 5.163146 5.067391 3.424257 5.650332 6.474470 41 H 5.621931 5.709008 3.422469 5.387537 7.021656 42 H 4.986075 2.864566 3.751029 6.271500 5.564692 43 H 4.950588 5.417278 7.179493 5.814160 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021472 45 H 6.339203 6.913903 8.605729 6.862321 4.846742 46 H 4.577649 5.051781 6.142398 4.721012 3.722652 47 H 8.289024 8.733339 10.412800 8.629365 6.866490 48 H 7.050416 7.368180 8.507814 7.059132 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.795000 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505461 4.151525 6.832455 4.226508 4.784593 22 C 6.653274 7.278621 1.367481 8.008332 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677916 4.178460 7.308241 5.290158 4.840809 26 C 9.121714 9.132131 2.510230 10.487126 10.499424 27 C 8.069264 7.525565 2.483457 9.376082 8.903928 28 C 10.310132 10.120152 3.780602 11.668336 11.500415 29 C 9.387516 8.690671 3.763105 10.676177 10.057468 30 C 10.430796 9.924651 4.269822 11.755862 11.302148 31 C 11.778251 11.143852 5.705176 13.088338 12.510933 32 H 2.753043 3.846055 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612488 5.461308 5.725208 34 H 2.924300 4.162969 4.688569 4.204466 5.161127 35 H 4.570976 3.833112 4.107388 5.593197 4.990932 36 H 3.385751 3.000770 5.355823 4.171957 3.851603 37 H 4.564670 4.627197 4.322441 5.532258 5.581775 38 H 3.997834 2.877104 4.909811 5.046634 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405905 4.636688 7.082456 4.054141 5.150406 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562492 4.717723 8.035617 6.057853 5.271265 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291212 6.553967 2.671807 8.555939 7.924042 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712341 8.761014 4.630357 10.947211 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834514 2.538387 9.781429 0.000000 25 C 2.090524 7.713342 5.337664 8.010222 0.000000 26 C 8.959507 3.032858 11.088845 1.400356 9.212461 27 C 7.902179 3.763370 9.718286 1.400137 7.715939 28 C 9.988496 4.412960 12.186726 2.421563 10.029677 29 C 9.048595 4.946555 10.948254 2.421653 8.669390 30 C 10.029735 5.208999 12.124603 2.794299 9.784492 31 C 11.260959 6.620431 13.396128 4.229676 10.863994 32 H 4.832243 4.221901 4.843606 5.693701 5.970241 33 H 3.240222 3.838549 6.111539 4.607156 3.883933 34 H 2.645197 4.510094 5.149829 5.945727 4.135850 35 H 6.341664 4.878599 5.739971 4.914658 6.512262 36 H 6.020828 5.792182 4.341072 6.411268 6.495005 37 H 6.910527 4.658435 5.957325 5.393471 7.551776 38 H 3.706801 5.654393 5.090494 5.583098 3.187845 39 H 4.603481 7.258906 3.369686 7.386747 4.193913 40 H 4.714024 8.513584 2.161184 9.971235 6.017749 41 H 5.591621 9.418322 2.143918 9.810263 5.318372 42 H 1.080340 6.927811 4.875592 8.203949 3.149902 43 H 7.620463 1.079855 9.811902 2.943067 8.517492 44 H 3.134653 8.551721 5.900657 8.601808 1.080361 45 H 9.176144 2.746001 11.343091 2.161946 9.653879 46 H 7.212895 4.024201 8.803128 2.146125 6.907938 47 H 10.888768 5.076792 13.182738 3.404427 10.992107 48 H 9.315867 5.884827 11.089143 3.404744 8.698474 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748070 4.815045 6.820947 6.052678 6.952405 34 H 7.012012 6.349764 8.218300 7.659184 8.504248 35 H 6.209182 4.755830 7.159623 5.936208 7.043510 36 H 7.668924 6.417776 8.736827 7.655993 8.732623 37 H 6.493926 5.651902 7.607658 6.898544 7.785600 38 H 6.942342 5.169723 7.782323 6.244737 7.480569 39 H 8.779724 6.966947 9.660042 8.039440 9.332351 40 H 11.148913 10.203331 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260695 8.437885 10.372111 9.642142 10.546234 43 H 2.930858 4.299480 4.259552 5.300444 5.284325 44 H 9.807602 8.157130 10.517448 8.991310 10.145423 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266304 3.314919 0.000000 34 H 9.868282 2.595272 1.778606 0.000000 35 H 8.292819 3.058508 4.276903 4.727829 0.000000 36 H 10.020026 2.493838 4.742108 4.532871 1.776047 37 H 9.104514 2.475472 4.896663 4.856704 1.774496 38 H 8.646919 4.034886 2.568280 3.478298 3.477093 39 H 10.482646 4.300058 4.508517 4.619374 3.513610 40 H 13.914143 4.513236 6.141341 4.679413 6.470440 41 H 12.962097 5.791040 6.572838 6.161502 5.545225 42 H 11.825843 4.755019 3.634098 2.541518 6.740118 43 H 6.624519 5.157611 4.669506 5.284463 5.936719 44 H 11.129582 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830188 6.005066 7.066066 6.642538 46 H 4.598456 5.585186 4.269276 5.814618 3.952149 47 H 2.675067 8.948877 7.736476 9.076930 8.160386 48 H 2.675714 8.056724 6.502841 8.162322 6.180748 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139684 4.681545 2.399555 0.000000 40 H 4.982736 6.188876 6.023459 4.948185 0.000000 41 H 4.513172 6.280417 4.739076 2.495003 4.297512 42 H 6.247157 7.042441 4.523536 5.259570 4.309748 43 H 6.831116 5.625388 6.642797 8.316919 9.352783 44 H 7.182425 8.308151 3.712037 4.569600 6.816144 45 H 7.950387 6.657811 7.495615 9.291911 11.200519 46 H 5.623791 5.094757 4.210710 5.939499 9.435437 47 H 9.705770 8.494684 8.828905 10.721143 13.289278 48 H 7.925032 7.345154 6.299351 8.004446 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047887 0.000000 43 H 10.461527 7.598385 0.000000 44 H 5.549822 4.165655 9.358831 0.000000 45 H 11.635812 9.355282 2.296790 10.330653 0.000000 46 H 8.422873 7.817738 4.765065 7.319348 4.294304 47 H 13.173604 11.225845 4.717124 11.489960 2.455645 48 H 10.456949 10.003146 6.316394 8.897143 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190731968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769402137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3402 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2060 123. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000523 -0.000003045 -0.000001892 2 9 0.000000335 -0.000002012 -0.000000368 3 9 -0.000000184 0.000001666 0.000000256 4 8 -0.000000165 0.000001429 0.000000618 5 7 0.000000312 -0.000000860 0.000002754 6 7 0.000000111 -0.000000283 -0.000001478 7 7 -0.000000182 0.000000551 0.000003771 8 7 0.000000183 -0.000000550 0.000004863 9 7 -0.000000190 0.000001761 -0.000000286 10 6 -0.000000054 0.000000187 -0.000000036 11 6 -0.000000010 -0.000000372 -0.000001595 12 6 0.000000187 -0.000001155 0.000001387 13 6 -0.000000043 0.000000516 0.000000276 14 6 -0.000000192 0.000001073 -0.000002592 15 6 0.000000076 -0.000001092 -0.000001621 16 6 0.000000006 -0.000000514 -0.000000278 17 6 -0.000000290 0.000002003 0.000000422 18 6 0.000000278 -0.000001416 -0.000001451 19 6 0.000000123 -0.000000210 -0.000000013 20 6 -0.000000335 0.000002473 0.000000454 21 6 0.000000205 -0.000001522 0.000003552 22 6 0.000000300 -0.000002687 -0.000001896 23 6 -0.000000339 0.000001304 0.000000190 24 6 0.000000026 -0.000000611 -0.000001272 25 6 0.000000018 0.000000514 0.000004481 26 6 0.000000127 -0.000001525 -0.000001612 27 6 -0.000000090 0.000000772 -0.000000498 28 6 0.000000250 -0.000000824 -0.000001447 29 6 -0.000000322 0.000001481 -0.000000464 30 6 -0.000000141 0.000000519 -0.000000607 31 6 -0.000000243 0.000001243 -0.000000495 32 1 0.000000123 -0.000001175 -0.000001931 33 1 0.000000215 -0.000001297 0.000001381 34 1 0.000000380 -0.000002234 0.000000920 35 1 -0.000000309 0.000001888 -0.000002396 36 1 -0.000000260 0.000001500 -0.000002684 37 1 -0.000000130 0.000000609 -0.000003851 38 1 -0.000000242 0.000001486 0.000001631 39 1 -0.000000490 0.000002898 0.000000590 40 1 0.000000139 -0.000001059 -0.000000300 41 1 -0.000000532 0.000003599 0.000000682 42 1 0.000000482 -0.000002573 0.000003165 43 1 0.000000530 -0.000003736 -0.000001933 44 1 -0.000000153 0.000001399 0.000005635 45 1 0.000000386 -0.000002648 -0.000002167 46 1 -0.000000234 0.000001485 -0.000000324 47 1 0.000000200 -0.000001547 -0.000001702 48 1 -0.000000385 0.000002591 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 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= -4.55D-13 DEPred=-2.35D-11 R= 1.93D-02 Trust test= 1.93D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00235 0.00301 0.00382 0.00464 0.00618 Eigenvalues --- 0.00846 0.01014 0.01180 0.01498 0.01563 Eigenvalues --- 0.01741 0.01866 0.01957 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02186 0.02198 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02261 Eigenvalues --- 0.02277 0.02285 0.02320 0.02348 0.02477 Eigenvalues --- 0.02527 0.02726 0.02854 0.03854 0.03914 Eigenvalues --- 0.04965 0.05158 0.05326 0.05568 0.05619 Eigenvalues --- 0.05694 0.05986 0.06501 0.06533 0.06784 Eigenvalues --- 0.07866 0.08330 0.08611 0.09343 0.12430 Eigenvalues --- 0.14558 0.14762 0.15407 0.15916 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16040 0.16090 0.16185 0.16381 0.17082 Eigenvalues --- 0.17618 0.19385 0.20706 0.21968 0.22193 Eigenvalues --- 0.22792 0.23220 0.23308 0.23996 0.24072 Eigenvalues --- 0.24321 0.24742 0.24853 0.25008 0.25186 Eigenvalues --- 0.25527 0.25939 0.26357 0.26876 0.27477 Eigenvalues --- 0.28816 0.29370 0.29850 0.30688 0.32080 Eigenvalues --- 0.32598 0.32823 0.33873 0.34515 0.34546 Eigenvalues --- 0.34622 0.34657 0.34699 0.34877 0.35093 Eigenvalues --- 0.35485 0.35492 0.35504 0.35639 0.35668 Eigenvalues --- 0.35718 0.35828 0.36005 0.36066 0.36324 Eigenvalues --- 0.36443 0.40285 0.41612 0.42084 0.42701 Eigenvalues --- 0.42916 0.43528 0.44540 0.45929 0.46533 Eigenvalues --- 0.46757 0.46932 0.47468 0.47766 0.47891 Eigenvalues --- 0.48141 0.49098 0.49816 0.50181 0.51876 Eigenvalues --- 0.52414 0.53558 0.55026 0.56464 0.61204 Eigenvalues --- 0.63907 0.65545 1.28218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.03726426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35364240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 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0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92759 0.00000 0.00000 0.00006 0.00006 -2.92753 D90 0.21568 0.00000 0.00000 0.00006 0.00006 0.21574 D91 0.22893 0.00000 0.00000 0.00007 0.00007 0.22899 D92 -2.91098 0.00000 0.00000 0.00007 0.00007 -2.91092 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00001 0.00001 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.434080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707127 2.595524 2 9 0 -3.549905 -0.986222 1.770208 3 9 0 -6.992729 -0.953918 -1.394679 4 8 0 -0.814900 0.232474 -1.269220 5 7 0 -2.113596 2.018087 0.699663 6 7 0 1.554229 -1.055083 0.250584 7 7 0 -1.845295 2.724889 -0.422809 8 7 0 -3.653250 3.571435 0.626051 9 7 0 8.627941 0.999027 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583706 0.285866 12 6 0 -1.361779 0.816095 1.000583 13 6 0 -2.998512 -0.432732 -0.467575 14 6 0 -0.817893 -2.562562 -0.891183 15 6 0 0.487905 -1.412396 0.896642 16 6 0 -3.943214 -0.798701 0.489569 17 6 0 -3.470732 -0.253398 -1.767727 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979857 0.211890 20 6 0 -4.810249 -0.424960 -2.099533 21 6 0 -3.197496 2.528926 1.301354 22 6 0 2.414571 -1.304198 2.384057 23 6 0 -5.696303 -0.785240 -1.097855 24 6 0 3.951396 -0.574437 0.500173 25 6 0 -2.795519 3.643935 -0.420698 26 6 0 5.149800 -0.724878 1.208828 27 6 0 3.986521 -0.017589 -0.783988 28 6 0 6.354433 -0.319885 0.656962 29 6 0 5.185946 0.388888 -1.347066 30 6 0 6.375605 0.240351 -0.625629 31 6 0 7.621248 0.659716 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306851 1.078884 1.099829 34 1 0 -1.726885 0.428200 1.950448 35 1 0 -0.157120 -2.177670 -1.668617 36 1 0 -1.813190 -2.713655 -1.315781 37 1 0 -0.436483 -3.528711 -0.552605 38 1 0 -1.008381 1.180241 -1.368703 39 1 0 -2.756862 0.021728 -2.534264 40 1 0 -5.984100 -1.260568 0.990673 41 1 0 -5.164513 -0.283338 -3.113216 42 1 0 -3.605920 2.119124 2.213706 43 1 0 3.099179 -1.311054 3.219134 44 1 0 -2.864392 4.390462 -1.198602 45 1 0 5.151009 -1.172994 2.196247 46 1 0 3.059609 0.094036 -1.333869 47 1 0 7.278053 -0.441052 1.211285 48 1 0 5.205140 0.821776 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072408 3.497845 6.084820 2.958299 0.000000 6 N 2.560201 5.325991 8.704460 3.095219 4.806141 7 N 5.961619 4.635446 6.401112 2.826705 1.353329 8 N 7.156760 4.700213 5.976143 4.774615 2.188342 9 N 9.349085 12.808707 15.744653 9.482296 11.046507 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371215 2.391856 3.829768 12 C 3.662325 2.937441 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126953 6.400769 2.820486 5.019162 15 C 1.745602 4.153150 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617938 18 C 2.534771 6.245365 9.960891 4.363458 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590851 21 C 5.939794 3.563745 5.814000 4.190264 1.340831 22 C 1.715963 6.004406 10.143907 5.112463 5.863366 23 C 7.495022 3.587925 1.340626 4.989310 4.891371 24 C 3.982236 7.619191 11.113431 5.147760 6.598871 25 C 7.097429 5.177598 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420617 6.529540 7.780747 27 C 4.968480 8.016226 11.036014 4.832352 6.599745 28 C 6.081089 9.988955 13.518801 7.444099 8.784956 29 C 6.286962 9.376749 12.252572 6.003389 7.754141 30 C 6.760400 10.283981 13.443589 7.219254 8.774012 31 C 8.191659 11.676513 14.704050 8.447223 10.011529 32 H 2.776257 2.367994 6.076452 3.303955 4.076455 33 H 3.337249 3.902751 7.419961 2.566499 2.075226 34 H 3.340743 2.314406 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939991 5.470880 3.111017 5.151859 37 H 3.828911 4.642532 7.093871 3.847499 5.928563 38 H 5.213379 4.583194 6.353561 0.972417 2.490307 39 H 6.455408 4.491476 4.493675 2.327223 3.854547 40 H 6.946830 2.570651 2.607925 5.835831 5.080853 41 H 8.349686 5.191226 2.597195 4.752422 5.398398 42 H 5.817872 3.137356 5.825334 4.845619 2.128278 43 H 2.453021 6.812871 11.102317 6.152057 6.678618 44 H 8.044409 6.180007 6.756036 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041084 8.074481 46 H 4.896153 7.381593 10.106998 3.877520 5.882115 47 H 6.782588 10.856071 14.515830 8.491315 9.721738 48 H 7.107832 9.839708 12.362694 6.142995 8.014944 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687281 12.755704 0.000000 10 C 3.201409 2.981322 4.423666 10.328547 0.000000 11 C 2.490732 4.472020 5.863861 10.043900 1.558509 12 C 3.544984 2.429677 3.603195 10.341651 1.548958 13 C 4.650863 3.361917 4.202149 11.775634 1.536026 14 C 3.033659 5.406668 6.925833 10.124834 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201117 4.381870 12.881041 2.574649 17 C 5.474167 3.649800 4.515842 12.163732 2.547977 18 C 1.379111 6.024206 7.797118 6.865033 4.409203 19 C 6.841469 5.096212 4.853246 14.179844 3.864427 20 C 6.813713 4.639386 4.973793 13.520312 3.842252 21 C 6.043850 2.199906 1.323092 12.288169 3.533511 22 C 2.313861 6.500654 7.980028 7.767280 4.790544 23 C 7.379792 5.254232 5.111411 14.446202 4.328699 24 C 2.457585 6.733429 8.662259 5.389544 5.512613 25 C 6.438299 1.321959 1.355228 11.791817 4.084917 26 C 3.735692 7.968343 9.812830 4.831761 6.815850 27 C 2.839503 6.454589 8.557769 4.833002 5.541304 28 C 4.873152 8.813177 10.737646 3.509158 7.908019 29 C 4.222192 7.466559 9.599645 3.510363 6.834897 30 C 5.068685 8.590533 10.641464 2.595248 7.917374 31 C 6.469992 9.720512 11.787117 1.159870 9.238564 32 H 3.327668 4.962014 5.977790 10.939024 2.141143 33 H 2.956121 2.719295 4.199483 9.354048 2.163951 34 H 3.981881 3.304716 3.917248 10.983716 2.197570 35 H 2.805754 5.332641 7.109193 9.341772 2.828502 36 H 4.067416 5.511460 6.830731 11.087170 2.770798 37 H 3.275192 6.411639 7.883457 10.193551 3.500324 38 H 3.766396 1.995264 4.085607 9.642674 1.934788 39 H 5.244083 3.549124 4.836478 11.459455 2.711753 40 H 7.577358 5.917052 5.377179 15.022865 4.726189 41 H 7.553293 5.225412 5.579005 13.927119 4.711021 42 H 6.368405 3.227687 2.152231 12.883720 3.923940 43 H 3.356289 7.348497 8.726860 7.732306 5.806787 44 H 7.160888 2.101082 2.149991 11.991495 4.924086 45 H 4.091006 8.426222 10.123740 5.633805 7.124233 46 H 2.469237 5.639991 7.809998 5.651286 4.737329 47 H 5.836278 9.794331 11.659157 3.490956 8.896546 48 H 4.854575 7.550435 9.738263 3.492779 7.147268 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845168 4.491898 17 C 3.563905 3.640747 1.394828 3.624654 4.910493 18 C 3.672389 4.405036 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741684 4.800300 2.438388 4.687041 6.166241 21 C 4.828876 2.528657 3.455449 6.032659 5.411099 22 C 3.915542 4.546478 6.180027 4.770692 2.436423 23 C 5.074818 5.075019 2.792775 5.196198 6.528076 24 C 4.939853 5.514872 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081987 6.530924 6.171122 26 C 6.159704 6.694672 8.324102 6.587905 4.722648 27 C 5.222596 5.699477 7.004509 5.437901 4.124357 28 C 7.352877 7.806949 9.420982 7.672588 5.972200 29 C 6.583865 6.968979 8.272480 6.705592 5.509123 30 C 7.536221 7.927368 9.399579 7.724846 6.301896 31 C 8.916898 9.250565 10.701071 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181557 2.622861 34 H 2.745296 1.089039 2.864450 4.224427 3.066528 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705943 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715573 3.777947 3.753988 39 H 3.749003 3.882322 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474469 41 H 5.621922 5.709017 3.422469 5.387522 7.021649 42 H 4.986067 2.864563 3.751025 6.271492 5.564683 43 H 4.950588 5.417276 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880122 7.254461 7.021474 45 H 6.339191 6.913935 8.605733 6.862282 4.846734 46 H 4.577660 5.051704 6.142375 4.721070 3.722657 47 H 8.289017 8.733357 10.412802 8.629341 6.866486 48 H 7.050425 7.368117 8.507795 7.059177 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794994 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133712 2.424378 0.000000 21 C 3.505452 4.151535 6.832448 4.226504 4.784605 22 C 6.653274 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633717 1.386027 1.385010 24 C 7.897802 7.767523 1.475717 9.251497 9.140417 25 C 4.677905 4.178469 7.308240 5.290150 4.840819 26 C 9.121716 9.132127 2.510230 10.487125 10.499418 27 C 8.069249 7.525554 2.483456 9.376069 8.903919 28 C 10.310132 10.120148 3.780601 11.668334 11.500409 29 C 9.387500 8.690659 3.763104 10.676164 10.057458 30 C 10.430787 9.924642 4.269820 11.755854 11.302139 31 C 11.778242 11.143843 5.705174 13.088329 12.510926 32 H 2.753040 3.846045 4.310334 3.981408 4.815990 33 H 4.137738 4.473029 3.612479 5.461311 5.725212 34 H 2.924306 4.162980 4.688556 4.204475 5.161139 35 H 4.570977 3.833101 4.107389 5.593194 4.990920 36 H 3.385755 3.000760 5.355823 4.171956 3.851591 37 H 4.564674 4.627187 4.322438 5.532257 5.581763 38 H 3.997828 2.877101 4.909815 5.046628 4.191059 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405895 4.636696 7.082444 4.054138 5.150418 43 H 7.570227 8.315716 2.212042 8.914957 9.572483 44 H 5.562480 4.717731 8.035618 6.057844 5.271273 45 H 9.260548 9.533790 2.740514 10.626434 10.873819 46 H 7.291189 6.553952 2.671805 8.555920 7.924030 47 H 11.250139 11.155541 4.655327 12.615964 12.533508 48 H 9.712321 8.761000 4.630356 10.947193 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794157 8.841907 0.000000 24 C 7.834501 2.538385 9.781423 0.000000 25 C 2.090525 7.713347 5.337666 8.010214 0.000000 26 C 8.959528 3.032862 11.088841 1.400356 9.212490 27 C 7.902119 3.763363 9.718276 1.400137 7.715880 28 C 9.988509 4.412963 12.186721 2.421563 10.029698 29 C 9.048535 4.946548 10.948243 2.421653 8.669330 30 C 10.029711 5.208995 12.124595 2.794298 9.784472 31 C 11.260933 6.620427 13.396120 4.229675 10.863971 32 H 4.832235 4.221902 4.843597 5.693702 5.970235 33 H 3.240225 3.838550 6.111544 4.607139 3.883936 34 H 2.645197 4.510087 5.149841 5.945708 4.135851 35 H 6.341660 4.878598 5.739963 4.914663 6.512260 36 H 6.020827 5.792179 4.341065 6.411271 6.495005 37 H 6.910522 4.658428 5.957318 5.393474 7.551775 38 H 3.706802 5.654401 5.090490 5.583098 3.187847 39 H 4.603495 7.258904 3.369686 7.386741 4.193929 40 H 4.714016 8.513583 2.161183 9.971231 6.017738 41 H 5.591638 9.418316 2.143918 9.810255 5.318389 42 H 1.080340 6.927804 4.875599 8.203931 3.149902 43 H 7.620462 1.079855 9.811900 2.943064 8.517497 44 H 3.134654 8.551728 5.900658 8.601803 1.080361 45 H 9.176196 2.746012 11.343088 2.161945 9.653938 46 H 7.212798 4.024191 8.803114 2.146125 6.907835 47 H 10.888802 5.076798 13.182736 3.404427 10.992150 48 H 9.315780 5.884819 11.089130 3.404744 8.698381 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748085 4.814984 6.820953 6.052621 6.952379 34 H 7.012017 6.349715 8.218299 7.659137 8.504223 35 H 6.209163 4.755868 7.159609 5.936242 7.043518 36 H 7.668906 6.417806 8.736814 7.656021 8.732630 37 H 6.493896 5.651945 7.607638 6.898584 7.785609 38 H 6.942359 5.169694 7.782334 6.244710 7.480562 39 H 8.779719 6.966938 9.660037 8.039430 9.332343 40 H 11.148914 10.203318 12.378838 11.530640 12.554979 41 H 11.191965 9.446552 12.120300 10.521557 11.816796 42 H 9.260711 8.437824 10.372119 9.642081 10.546206 43 H 2.930866 4.299467 4.259556 5.300432 5.284319 44 H 9.807634 8.157072 10.517472 8.991250 10.145406 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266277 3.314919 0.000000 34 H 9.868256 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276898 4.727827 0.000000 36 H 10.020035 2.493837 4.742108 4.532874 1.776047 37 H 9.104524 2.475474 4.896660 4.856702 1.774497 38 H 8.646911 4.034884 2.568282 3.478301 3.477090 39 H 10.482639 4.300049 4.508521 4.619384 3.513595 40 H 13.914134 4.513233 6.141344 4.679421 6.470440 41 H 12.962089 5.791028 6.572844 6.161514 5.545208 42 H 11.825813 4.755006 3.634099 2.541516 6.740111 43 H 6.624512 5.157613 4.669507 5.284455 5.936718 44 H 11.129561 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066093 6.642499 46 H 4.598456 5.585195 4.269177 5.814544 3.952221 47 H 2.675066 8.948872 7.736498 9.076942 8.160360 48 H 2.675715 8.056732 6.502762 8.162259 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139671 4.681532 2.399556 0.000000 40 H 4.982738 6.188880 6.023453 4.948185 0.000000 41 H 4.513156 6.280401 4.739074 2.495002 4.297511 42 H 6.247153 7.042432 4.523535 5.259581 4.309741 43 H 6.831114 5.625382 6.642805 8.316917 9.352783 44 H 7.182425 8.308150 3.712038 4.569616 6.816131 45 H 7.950349 6.657752 7.495644 9.291906 11.200524 46 H 5.623844 5.094833 4.210653 5.939487 9.435418 47 H 9.705746 8.494646 8.828926 10.721139 13.289281 48 H 7.925077 7.345216 6.299307 8.004435 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047903 0.000000 43 H 10.461523 7.598379 0.000000 44 H 5.549839 4.165656 9.358838 0.000000 45 H 11.635801 9.355328 2.296817 10.330716 0.000000 46 H 8.422865 7.817644 4.765048 7.319246 4.294303 47 H 13.173596 11.225873 4.717134 11.490008 2.455648 48 H 10.456942 10.003060 6.316379 8.897046 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197973793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776643589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3032 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000252 -0.000002921 -0.000002159 2 9 0.000000229 -0.000001988 -0.000000393 3 9 -0.000000510 0.000001668 0.000000165 4 8 -0.000000349 0.000001488 0.000000339 5 7 -0.000000396 -0.000000651 0.000002781 6 7 -0.000000128 -0.000000495 -0.000001108 7 7 0.000000214 0.000000313 0.000003150 8 7 0.000000229 -0.000000924 0.000004742 9 7 -0.000000496 0.000001694 -0.000000172 10 6 0.000000031 0.000000068 0.000000419 11 6 0.000000142 -0.000000291 -0.000001481 12 6 0.000000298 -0.000001151 0.000000981 13 6 -0.000000212 0.000000589 -0.000000051 14 6 -0.000000221 0.000000926 -0.000002803 15 6 0.000000261 -0.000000990 -0.000001592 16 6 0.000000391 -0.000000497 0.000000090 17 6 -0.000000331 0.000002160 0.000000423 18 6 0.000000116 -0.000001068 -0.000001469 19 6 -0.000000351 -0.000000164 -0.000000357 20 6 -0.000000422 0.000002382 0.000000454 21 6 0.000000524 -0.000001471 0.000003623 22 6 0.000000592 -0.000002941 -0.000001735 23 6 0.000000251 0.000001318 0.000000420 24 6 0.000000191 -0.000000776 -0.000001234 25 6 0.000000000 0.000000476 0.000005223 26 6 0.000000293 -0.000001385 -0.000001738 27 6 -0.000000189 0.000000882 -0.000000750 28 6 -0.000000170 -0.000000940 -0.000001356 29 6 -0.000000078 0.000001341 -0.000000158 30 6 -0.000000067 0.000000663 -0.000000847 31 6 0.000000048 0.000001311 -0.000000616 32 1 0.000000265 -0.000001329 -0.000001865 33 1 0.000000230 -0.000001225 0.000001442 34 1 0.000000262 -0.000002229 0.000000850 35 1 -0.000000347 0.000001862 -0.000002288 36 1 -0.000000296 0.000001495 -0.000002691 37 1 -0.000000150 0.000000599 -0.000003887 38 1 -0.000000105 0.000001680 0.000001648 39 1 -0.000000377 0.000002910 0.000000656 40 1 0.000000244 -0.000001091 -0.000000235 41 1 -0.000000569 0.000003618 0.000000711 42 1 0.000000268 -0.000002387 0.000003161 43 1 0.000000610 -0.000003769 -0.000001963 44 1 -0.000000150 0.000001366 0.000005617 45 1 0.000000354 -0.000002622 -0.000002054 46 1 -0.000000217 0.000001426 -0.000000337 47 1 0.000000241 -0.000001502 -0.000001639 48 1 -0.000000405 0.000002575 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000081 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= 3.14D-11 DEPred=-2.43D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00295 0.00372 0.00481 0.00617 Eigenvalues --- 0.00852 0.01011 0.01199 0.01499 0.01564 Eigenvalues --- 0.01747 0.01868 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02187 0.02199 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02349 0.02478 Eigenvalues --- 0.02529 0.02729 0.02862 0.03828 0.03922 Eigenvalues --- 0.04969 0.05184 0.05357 0.05600 0.05620 Eigenvalues --- 0.05694 0.05992 0.06481 0.06539 0.06808 Eigenvalues --- 0.07878 0.08425 0.08598 0.09332 0.12446 Eigenvalues --- 0.14458 0.15086 0.15364 0.15932 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16041 0.16094 0.16186 0.16394 0.17090 Eigenvalues --- 0.17656 0.19446 0.20743 0.21965 0.22123 Eigenvalues --- 0.22802 0.23140 0.23296 0.24008 0.24050 Eigenvalues --- 0.24311 0.24761 0.24851 0.25008 0.25178 Eigenvalues --- 0.25554 0.25943 0.26377 0.26849 0.27416 Eigenvalues --- 0.28834 0.29346 0.29828 0.30914 0.32148 Eigenvalues --- 0.32677 0.32852 0.33759 0.34514 0.34547 Eigenvalues --- 0.34629 0.34690 0.34779 0.34913 0.35075 Eigenvalues --- 0.35485 0.35493 0.35506 0.35640 0.35693 Eigenvalues --- 0.35721 0.35812 0.36014 0.36076 0.36336 Eigenvalues --- 0.36427 0.40156 0.41663 0.42077 0.42703 Eigenvalues --- 0.43004 0.43511 0.44519 0.45979 0.46470 Eigenvalues --- 0.46749 0.46972 0.47496 0.47789 0.47876 Eigenvalues --- 0.48155 0.49033 0.49709 0.50197 0.51954 Eigenvalues --- 0.52414 0.53549 0.55009 0.56491 0.61224 Eigenvalues --- 0.64123 0.65450 1.28322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.51914537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98582199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87820 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00001 0.00001 3.12243 D5 -2.84004 0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 -0.00000 0.00000 0.00001 0.00001 1.35949 D8 3.03699 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 0.00000 0.00000 -1.02912 D11 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-3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.425581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707125 2.595518 2 9 0 -3.549905 -0.986254 1.770200 3 9 0 -6.992732 -0.953905 -1.394685 4 8 0 -0.814903 0.232486 -1.269215 5 7 0 -2.113608 2.018081 0.699677 6 7 0 1.554233 -1.055081 0.250581 7 7 0 -1.845304 2.724890 -0.422791 8 7 0 -3.653258 3.571433 0.626075 9 7 0 8.627950 0.999007 -1.668090 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361789 0.816089 1.000592 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817886 -2.562552 -0.891199 15 6 0 0.487908 -1.412394 0.896636 16 6 0 -3.943215 -0.798715 0.489563 17 6 0 -3.470735 -0.253378 -1.767725 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979868 0.211883 20 6 0 -4.810252 -0.424936 -2.099533 21 6 0 -3.197506 2.528919 1.301372 22 6 0 2.414572 -1.304197 2.384054 23 6 0 -5.696305 -0.785231 -1.097859 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795526 3.643939 -0.420672 26 6 0 5.149795 -0.724812 1.208855 27 6 0 3.986537 -0.017661 -0.784022 28 6 0 6.354429 -0.319826 0.656987 29 6 0 5.185964 0.388809 -1.347101 30 6 0 6.375613 0.240338 -0.625635 31 6 0 7.621257 0.659699 -1.202538 32 1 0 -1.532486 -2.000849 1.057460 33 1 0 -0.306863 1.078881 1.099846 34 1 0 -1.726900 0.428186 1.950451 35 1 0 -0.157113 -2.177654 -1.668628 36 1 0 -1.813183 -2.713642 -1.315799 37 1 0 -0.436477 -3.528704 -0.552628 38 1 0 -1.008381 1.180255 -1.368687 39 1 0 -2.756865 0.021761 -2.534258 40 1 0 -5.984099 -1.260591 0.990662 41 1 0 -5.164518 -0.283298 -3.113212 42 1 0 -3.605933 2.119113 2.213721 43 1 0 3.099178 -1.311058 3.219132 44 1 0 -2.864396 4.390471 -1.198571 45 1 0 5.150997 -1.172868 2.196301 46 1 0 3.059632 0.093913 -1.333926 47 1 0 7.278042 -0.440940 1.211335 48 1 0 5.205165 0.821642 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072401 3.497856 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095224 4.806149 7 N 5.961609 4.635457 6.401103 2.826701 1.353329 8 N 7.156753 4.700235 5.976139 4.774615 2.188342 9 N 9.349087 12.808717 15.744660 9.482305 11.046533 10 C 3.851483 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371222 2.391856 3.829769 12 C 3.662318 2.937446 6.370066 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921583 4.126946 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015602 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365404 17 C 6.249061 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245367 9.960897 4.363461 5.650367 19 C 6.540180 2.333433 2.343548 4.864214 4.392524 20 C 7.397007 4.108330 2.353686 4.133334 4.590837 21 C 5.939788 3.563766 5.813994 4.190265 1.340830 22 C 1.715963 6.004406 10.143912 5.112463 5.863368 23 C 7.495023 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619196 11.113438 5.147766 6.598885 25 C 7.097419 5.177615 6.301223 4.034960 2.088925 26 C 4.707195 8.721711 12.420623 6.529538 7.780730 27 C 4.968484 8.016245 11.036023 4.832371 6.599801 28 C 6.081088 9.988954 13.518806 7.444100 8.784947 29 C 6.286966 9.376767 12.252582 6.003407 7.754197 30 C 6.760403 10.283991 13.443597 7.219264 8.774035 31 C 8.191662 11.676523 14.704058 8.447233 10.011555 32 H 2.776255 2.367990 6.076462 3.303956 4.076458 33 H 3.337238 3.902753 7.419956 2.566504 2.075226 34 H 3.340742 2.314407 6.389765 3.352057 2.059550 35 H 4.386971 4.975541 6.949697 2.530018 5.200090 36 H 4.788839 3.939983 5.470889 3.111014 5.151855 37 H 3.828921 4.642522 7.093880 3.847499 5.928563 38 H 5.213369 4.583200 6.353564 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946829 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398381 42 H 5.817871 3.137381 5.825328 4.845623 2.128279 43 H 2.453021 6.812871 11.102320 6.152058 6.678620 44 H 8.044399 6.180024 6.756032 4.636190 3.129738 45 H 4.441314 8.713328 12.665437 7.041078 8.074437 46 H 4.896159 7.381622 10.107010 3.877552 5.882209 47 H 6.782586 10.856064 14.515835 8.491312 9.721711 48 H 7.107837 9.839733 12.362704 6.143020 8.015025 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611705 10.687305 12.755729 0.000000 10 C 3.201414 2.981321 4.423670 10.328557 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341673 1.548958 13 C 4.650868 3.361915 4.202154 11.775643 1.536027 14 C 3.033658 5.406666 6.925837 10.124825 2.553498 15 C 1.296961 4.929694 6.485444 8.868650 2.546497 16 C 5.508608 4.201120 4.381883 12.881050 2.574649 17 C 5.474174 3.649788 4.515835 12.163739 2.547977 18 C 1.379111 6.024209 7.797121 6.865034 4.409207 19 C 6.841473 5.096211 4.853255 14.179852 3.864428 20 C 6.813720 4.639373 4.973785 13.520319 3.842253 21 C 6.043860 2.199907 1.323091 12.288195 3.533514 22 C 2.313861 6.500651 7.980026 7.767283 4.790544 23 C 7.379797 5.254224 5.111410 14.446209 4.328699 24 C 2.457585 6.733439 8.662270 5.389545 5.512619 25 C 6.438305 1.321959 1.355227 11.791841 4.084919 26 C 3.735698 7.968320 9.812802 4.831762 6.815847 27 C 2.839497 6.454645 8.557829 4.833001 5.541323 28 C 4.873156 8.813163 10.737627 3.509160 7.908019 29 C 4.222188 7.466616 9.599706 3.510362 6.834915 30 C 5.068686 8.590554 10.641486 2.595248 7.917383 31 C 6.469993 9.720535 11.787141 1.159870 9.238574 32 H 3.327667 4.962016 5.977799 10.939023 2.141144 33 H 2.956134 2.719296 4.199480 9.354075 2.163952 34 H 3.981893 3.304716 3.917247 10.983742 2.197568 35 H 2.805751 5.332639 7.109197 9.341761 2.828503 36 H 4.067415 5.511454 6.830734 11.087161 2.770795 37 H 3.275191 6.411637 7.883461 10.193539 3.500324 38 H 3.766397 1.995259 4.085607 9.642684 1.934789 39 H 5.244090 3.549105 4.836465 11.459462 2.711752 40 H 7.577361 5.917055 5.377193 15.022873 4.726189 41 H 7.553302 5.225394 5.578990 13.927126 4.711021 42 H 6.368418 3.227689 2.152229 12.883749 3.923947 43 H 3.356289 7.348495 8.726858 7.732312 5.806787 44 H 7.160891 2.101082 2.149990 11.991518 4.924088 45 H 4.091016 8.426173 10.123681 5.633805 7.124225 46 H 2.469226 5.640089 7.810098 5.651285 4.737360 47 H 5.836284 9.794299 11.659115 3.490958 8.896541 48 H 4.854568 7.550521 9.738355 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845166 4.491899 17 C 3.563911 3.640740 1.394828 3.624664 4.910497 18 C 3.672390 4.405044 5.888329 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546481 6.180028 4.770695 2.436423 23 C 5.074824 5.075012 2.792774 5.196205 6.528080 24 C 4.939854 5.514886 7.018399 5.351131 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159711 6.694661 8.324102 6.587924 4.722652 27 C 5.222591 5.699524 7.004524 5.437871 4.124354 28 C 7.352882 7.806945 9.420984 7.672601 5.972203 29 C 6.583861 6.969024 8.272494 6.705564 5.509121 30 C 7.536221 7.927389 9.399588 7.724840 6.301897 31 C 8.916898 9.250587 10.701080 9.038749 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089039 2.864444 4.224428 3.066535 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423014 2.715577 3.777948 3.753985 39 H 3.749009 3.882313 2.129819 3.624631 4.935218 40 H 5.163146 5.067391 3.424257 5.650333 6.474470 41 H 5.621931 5.709009 3.422469 5.387536 7.021656 42 H 4.986076 2.864566 3.751031 6.271501 5.564692 43 H 4.950588 5.417278 7.179494 5.814160 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021473 45 H 6.339203 6.913903 8.605729 6.862321 4.846742 46 H 4.577650 5.051780 6.142398 4.721013 3.722652 47 H 8.289024 8.733339 10.412800 8.629365 6.866490 48 H 7.050417 7.368179 8.507814 7.059133 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505462 4.151528 6.832455 4.226509 4.784596 22 C 6.653275 7.278621 1.367481 8.008332 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677915 4.178461 7.308242 5.290156 4.840809 26 C 9.121714 9.132131 2.510230 10.487126 10.499423 27 C 8.069264 7.525565 2.483457 9.376082 8.903928 28 C 10.310133 10.120152 3.780602 11.668336 11.500415 29 C 9.387515 8.690670 3.763105 10.676177 10.057468 30 C 10.430796 9.924650 4.269822 11.755862 11.302147 31 C 11.778251 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846054 4.310333 3.981414 4.816000 33 H 4.137737 4.473026 3.612488 5.461308 5.725208 34 H 2.924300 4.162970 4.688569 4.204466 5.161128 35 H 4.570977 3.833112 4.107388 5.593197 4.990932 36 H 3.385752 3.000769 5.355823 4.171957 3.851602 37 H 4.564670 4.627196 4.322441 5.532258 5.581774 38 H 3.997833 2.877103 4.909812 5.046633 4.191062 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838910 2.163362 8.900482 3.399471 1.083103 42 H 3.405907 4.636691 7.082455 4.054144 5.150410 43 H 7.570227 8.315719 2.212043 8.914958 9.572486 44 H 5.562490 4.717723 8.035618 6.057851 5.271264 45 H 9.260542 9.533794 2.740515 10.626432 10.873825 46 H 7.291211 6.553967 2.671807 8.555939 7.924042 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712341 8.761014 4.630357 10.947210 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834513 2.538387 9.781429 0.000000 25 C 2.090524 7.713343 5.337663 8.010222 0.000000 26 C 8.959506 3.032858 11.088844 1.400356 9.212463 27 C 7.902177 3.763370 9.718286 1.400137 7.715939 28 C 9.988495 4.412960 12.186726 2.421563 10.029678 29 C 9.048593 4.946554 10.948254 2.421653 8.669389 30 C 10.029734 5.208999 12.124603 2.794299 9.784492 31 C 11.260958 6.620431 13.396128 4.229676 10.863994 32 H 4.832243 4.221901 4.843605 5.693701 5.970240 33 H 3.240222 3.838549 6.111539 4.607155 3.883933 34 H 2.645197 4.510095 5.149830 5.945726 4.135850 35 H 6.341665 4.878599 5.739971 4.914658 6.512262 36 H 6.020829 5.792182 4.341072 6.411268 6.495005 37 H 6.910527 4.658435 5.957324 5.393471 7.551776 38 H 3.706802 5.654395 5.090493 5.583100 3.187845 39 H 4.603484 7.258906 3.369686 7.386747 4.193914 40 H 4.714025 8.513585 2.161183 9.971235 6.017747 41 H 5.591624 9.418322 2.143918 9.810263 5.318373 42 H 1.080340 6.927810 4.875596 8.203948 3.149902 43 H 7.620463 1.079855 9.811903 2.943067 8.517494 44 H 3.134653 8.551723 5.900656 8.601810 1.080361 45 H 9.176144 2.746001 11.343091 2.161946 9.653880 46 H 7.212893 4.024201 8.803128 2.146125 6.907937 47 H 10.888768 5.076792 13.182738 3.404427 10.992108 48 H 9.315865 5.884827 11.089143 3.404744 8.698474 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748070 4.815044 6.820947 6.052677 6.952404 34 H 7.012011 6.349762 8.218300 7.659183 8.504247 35 H 6.209181 4.755831 7.159622 5.936209 7.043510 36 H 7.668924 6.417776 8.736826 7.655994 8.732624 37 H 6.493925 5.651903 7.607659 6.898546 7.785601 38 H 6.942344 5.169723 7.782324 6.244738 7.480570 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148914 10.203331 12.378839 11.530653 12.554987 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260694 8.437883 10.372110 9.642140 10.546232 43 H 2.930858 4.299479 4.259552 5.300444 5.284325 44 H 9.807604 8.157130 10.517449 8.991310 10.145424 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314919 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292819 3.058508 4.276903 4.727829 0.000000 36 H 10.020026 2.493838 4.742107 4.532871 1.776047 37 H 9.104514 2.475472 4.896663 4.856704 1.774496 38 H 8.646920 4.034886 2.568280 3.478298 3.477093 39 H 10.482646 4.300057 4.508517 4.619375 3.513609 40 H 13.914143 4.513236 6.141341 4.679413 6.470441 41 H 12.962097 5.791040 6.572839 6.161502 5.545224 42 H 11.825841 4.755019 3.634097 2.541518 6.740119 43 H 6.624519 5.157611 4.669507 5.284463 5.936718 44 H 11.129582 6.907433 4.773922 5.187479 7.119733 45 H 4.583949 6.830187 6.005067 7.066066 6.642537 46 H 4.598456 5.585186 4.269274 5.814616 3.952150 47 H 2.675067 8.948877 7.736476 9.076929 8.160385 48 H 2.675714 8.056725 6.502839 8.162320 6.180749 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813245 0.000000 39 H 3.139682 4.681544 2.399555 0.000000 40 H 4.982737 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739075 2.495003 4.297512 42 H 6.247159 7.042441 4.523537 5.259573 4.309751 43 H 6.831116 5.625387 6.642798 8.316919 9.352783 44 H 7.182424 8.308151 3.712037 4.569601 6.816142 45 H 7.950386 6.657810 7.495617 9.291911 11.200519 46 H 5.623791 5.094758 4.210710 5.939499 9.435437 47 H 9.705769 8.494683 8.828906 10.721143 13.289278 48 H 7.925033 7.345156 6.299351 8.004445 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047891 0.000000 43 H 10.461527 7.598385 0.000000 44 H 5.549822 4.165655 9.358833 0.000000 45 H 11.635812 9.355281 2.296790 10.330655 0.000000 46 H 8.422873 7.817736 4.765065 7.319347 4.294304 47 H 13.173604 11.225843 4.717124 11.489962 2.455645 48 H 10.456949 10.003143 6.316394 8.897142 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190429682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769099872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2436 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000519 -0.000003041 -0.000001887 2 9 0.000000339 -0.000002009 -0.000000371 3 9 -0.000000215 0.000001663 0.000000245 4 8 -0.000000187 0.000001414 0.000000588 5 7 0.000000316 -0.000000825 0.000002793 6 7 0.000000116 -0.000000288 -0.000001487 7 7 -0.000000191 0.000000546 0.000003768 8 7 0.000000177 -0.000000520 0.000004862 9 7 -0.000000199 0.000001767 -0.000000299 10 6 -0.000000043 0.000000164 -0.000000020 11 6 -0.000000013 -0.000000356 -0.000001591 12 6 0.000000185 -0.000001178 0.000001376 13 6 -0.000000052 0.000000513 0.000000290 14 6 -0.000000195 0.000001083 -0.000002582 15 6 0.000000089 -0.000001088 -0.000001634 16 6 0.000000047 -0.000000506 -0.000000285 17 6 -0.000000288 0.000002005 0.000000424 18 6 0.000000282 -0.000001407 -0.000001450 19 6 0.000000079 -0.000000212 -0.000000043 20 6 -0.000000334 0.000002476 0.000000448 21 6 0.000000213 -0.000001555 0.000003511 22 6 0.000000296 -0.000002695 -0.000001896 23 6 -0.000000295 0.000001303 0.000000229 24 6 0.000000008 -0.000000604 -0.000001282 25 6 0.000000013 0.000000507 0.000004490 26 6 0.000000120 -0.000001530 -0.000001616 27 6 -0.000000103 0.000000760 -0.000000469 28 6 0.000000260 -0.000000811 -0.000001465 29 6 -0.000000308 0.000001482 -0.000000461 30 6 -0.000000144 0.000000520 -0.000000608 31 6 -0.000000223 0.000001231 -0.000000472 32 1 0.000000120 -0.000001181 -0.000001932 33 1 0.000000211 -0.000001295 0.000001379 34 1 0.000000380 -0.000002239 0.000000929 35 1 -0.000000309 0.000001887 -0.000002397 36 1 -0.000000263 0.000001501 -0.000002682 37 1 -0.000000126 0.000000606 -0.000003852 38 1 -0.000000220 0.000001498 0.000001631 39 1 -0.000000488 0.000002896 0.000000589 40 1 0.000000148 -0.000001059 -0.000000296 41 1 -0.000000531 0.000003600 0.000000685 42 1 0.000000478 -0.000002567 0.000003166 43 1 0.000000526 -0.000003735 -0.000001933 44 1 -0.000000155 0.000001402 0.000005640 45 1 0.000000387 -0.000002648 -0.000002169 46 1 -0.000000239 0.000001483 -0.000000327 47 1 0.000000199 -0.000001546 -0.000001703 48 1 -0.000000386 0.000002589 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000045 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= -1.32D-11 DEPred=-2.43D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00228 0.00301 0.00398 0.00462 0.00619 Eigenvalues --- 0.00848 0.01016 0.01184 0.01498 0.01564 Eigenvalues --- 0.01743 0.01867 0.01956 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02189 0.02198 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02262 Eigenvalues --- 0.02277 0.02285 0.02321 0.02350 0.02477 Eigenvalues --- 0.02529 0.02726 0.02859 0.03851 0.03913 Eigenvalues --- 0.04968 0.05159 0.05334 0.05578 0.05619 Eigenvalues --- 0.05696 0.05999 0.06507 0.06521 0.06853 Eigenvalues --- 0.07870 0.08307 0.08588 0.09342 0.12443 Eigenvalues --- 0.14540 0.14789 0.15414 0.15920 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16040 0.16099 0.16189 0.16384 0.17097 Eigenvalues --- 0.17616 0.19405 0.20740 0.21960 0.22199 Eigenvalues --- 0.22800 0.23235 0.23303 0.24013 0.24092 Eigenvalues --- 0.24314 0.24752 0.24853 0.25009 0.25197 Eigenvalues --- 0.25529 0.25943 0.26370 0.26868 0.27553 Eigenvalues --- 0.28821 0.29353 0.29871 0.30767 0.32108 Eigenvalues --- 0.32610 0.32883 0.33883 0.34513 0.34545 Eigenvalues --- 0.34623 0.34644 0.34689 0.34876 0.35092 Eigenvalues --- 0.35485 0.35491 0.35503 0.35643 0.35682 Eigenvalues --- 0.35718 0.35816 0.36015 0.36068 0.36279 Eigenvalues --- 0.36460 0.40291 0.41492 0.42083 0.42702 Eigenvalues --- 0.42947 0.43523 0.44541 0.45938 0.46535 Eigenvalues --- 0.46758 0.46920 0.47495 0.47763 0.47890 Eigenvalues --- 0.48098 0.49139 0.49656 0.50206 0.51931 Eigenvalues --- 0.52425 0.53504 0.55027 0.56489 0.61376 Eigenvalues --- 0.63910 0.65613 1.28254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.84337857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27520095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.398946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595524 2 9 0 -3.549904 -0.986223 1.770208 3 9 0 -6.992730 -0.953918 -1.394679 4 8 0 -0.814900 0.232473 -1.269220 5 7 0 -2.113596 2.018087 0.699663 6 7 0 1.554229 -1.055083 0.250584 7 7 0 -1.845294 2.724889 -0.422808 8 7 0 -3.653251 3.571434 0.626049 9 7 0 8.627941 0.999026 -1.668081 10 6 0 -1.513028 -0.224058 -0.137167 11 6 0 -0.879504 -1.583706 0.285866 12 6 0 -1.361779 0.816095 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817893 -2.562562 -0.891183 15 6 0 0.487905 -1.412396 0.896642 16 6 0 -3.943214 -0.798701 0.489569 17 6 0 -3.470732 -0.253398 -1.767727 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979858 0.211891 20 6 0 -4.810249 -0.424959 -2.099532 21 6 0 -3.197497 2.528925 1.301352 22 6 0 2.414571 -1.304197 2.384058 23 6 0 -5.696303 -0.785240 -1.097854 24 6 0 3.951396 -0.574436 0.500173 25 6 0 -2.795518 3.643935 -0.420698 26 6 0 5.149800 -0.724878 1.208828 27 6 0 3.986521 -0.017588 -0.783988 28 6 0 6.354433 -0.319886 0.656961 29 6 0 5.185946 0.388889 -1.347066 30 6 0 6.375605 0.240351 -0.625630 31 6 0 7.621248 0.659716 -1.202531 32 1 0 -1.532492 -2.000840 1.057471 33 1 0 -0.306851 1.078884 1.099830 34 1 0 -1.726885 0.428200 1.950448 35 1 0 -0.157121 -2.177670 -1.668617 36 1 0 -1.813190 -2.713655 -1.315780 37 1 0 -0.436483 -3.528711 -0.552605 38 1 0 -1.008380 1.180241 -1.368703 39 1 0 -2.756862 0.021728 -2.534264 40 1 0 -5.984100 -1.260569 0.990673 41 1 0 -5.164513 -0.283337 -3.113215 42 1 0 -3.605923 2.119122 2.213704 43 1 0 3.099179 -1.311052 3.219134 44 1 0 -2.864390 4.390462 -1.198602 45 1 0 5.151010 -1.172995 2.196246 46 1 0 3.059608 0.094037 -1.333869 47 1 0 7.278054 -0.441054 1.211284 48 1 0 5.205139 0.821777 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602037 4.266567 6.291967 0.000000 5 N 5.072407 3.497846 6.084820 2.958299 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961617 4.635447 6.401113 2.826705 1.353329 8 N 7.156760 4.700214 5.976141 4.774614 2.188342 9 N 9.349084 12.808707 15.744653 9.482296 11.046507 10 C 3.851487 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371215 2.391856 3.829768 12 C 3.662324 2.937441 6.370073 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921579 4.126952 6.400770 2.820486 5.019162 15 C 1.745602 4.153149 7.837107 3.015602 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365403 17 C 6.249060 3.613901 3.610313 2.745546 3.617938 18 C 2.534771 6.245364 9.960891 4.363458 5.650360 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590851 21 C 5.939793 3.563745 5.813998 4.190263 1.340831 22 C 1.715963 6.004406 10.143907 5.112463 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891371 24 C 3.982236 7.619190 11.113431 5.147760 6.598871 25 C 7.097428 5.177599 6.301228 4.034961 2.088925 26 C 4.707195 8.721715 12.420617 6.529540 7.780748 27 C 4.968479 8.016226 11.036014 4.832351 6.599744 28 C 6.081089 9.988955 13.518801 7.444099 8.784956 29 C 6.286962 9.376748 12.252572 6.003388 7.754141 30 C 6.760400 10.283981 13.443589 7.219254 8.774012 31 C 8.191659 11.676512 14.704050 8.447223 10.011529 32 H 2.776257 2.367993 6.076453 3.303955 4.076455 33 H 3.337248 3.902751 7.419961 2.566500 2.075225 34 H 3.340743 2.314406 6.389776 3.352057 2.059551 35 H 4.386969 4.975545 6.949688 2.530016 5.200089 36 H 4.788835 3.939990 5.470880 3.111017 5.151859 37 H 3.828912 4.642532 7.093872 3.847498 5.928563 38 H 5.213378 4.583195 6.353562 0.972417 2.490307 39 H 6.455408 4.491476 4.493675 2.327223 3.854546 40 H 6.946830 2.570651 2.607925 5.835831 5.080854 41 H 8.349687 5.191226 2.597195 4.752422 5.398397 42 H 5.817872 3.137355 5.825330 4.845618 2.128278 43 H 2.453021 6.812871 11.102316 6.152057 6.678617 44 H 8.044408 6.180008 6.756037 4.636191 3.129739 45 H 4.441316 8.713340 12.665431 7.041084 8.074482 46 H 4.896152 7.381593 10.106998 3.877519 5.882114 47 H 6.782588 10.856071 14.515830 8.491315 9.721739 48 H 7.107832 9.839707 12.362694 6.142994 8.014943 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687280 12.755704 0.000000 10 C 3.201409 2.981323 4.423665 10.328547 0.000000 11 C 2.490732 4.472020 5.863860 10.043900 1.558509 12 C 3.544984 2.429677 3.603195 10.341651 1.548958 13 C 4.650863 3.361918 4.202148 11.775634 1.536026 14 C 3.033659 5.406669 6.925832 10.124834 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546496 16 C 5.508605 4.201118 4.381870 12.881041 2.574649 17 C 5.474168 3.649801 4.515840 12.163732 2.547977 18 C 1.379111 6.024205 7.797118 6.865033 4.409203 19 C 6.841469 5.096213 4.853246 14.179844 3.864427 20 C 6.813713 4.639387 4.973791 13.520312 3.842252 21 C 6.043851 2.199906 1.323092 12.288170 3.533510 22 C 2.313861 6.500653 7.980027 7.767279 4.790544 23 C 7.379792 5.254233 5.111410 14.446202 4.328699 24 C 2.457585 6.733428 8.662259 5.389544 5.512612 25 C 6.438299 1.321959 1.355228 11.791816 4.084917 26 C 3.735692 7.968342 9.812830 4.831761 6.815850 27 C 2.839503 6.454587 8.557768 4.833002 5.541304 28 C 4.873152 8.813176 10.737647 3.509158 7.908019 29 C 4.222192 7.466557 9.599645 3.510363 6.834896 30 C 5.068685 8.590532 10.641464 2.595248 7.917374 31 C 6.469992 9.720511 11.787118 1.159870 9.238564 32 H 3.327668 4.962015 5.977790 10.939024 2.141143 33 H 2.956122 2.719295 4.199483 9.354049 2.163951 34 H 3.981881 3.304716 3.917249 10.983716 2.197570 35 H 2.805754 5.332641 7.109192 9.341772 2.828502 36 H 4.067416 5.511461 6.830730 11.087171 2.770798 37 H 3.275192 6.411639 7.883456 10.193551 3.500324 38 H 3.766395 1.995264 4.085607 9.642673 1.934788 39 H 5.244083 3.549124 4.836476 11.459456 2.711753 40 H 7.577358 5.917054 5.377179 15.022865 4.726189 41 H 7.553293 5.225412 5.579002 13.927120 4.711021 42 H 6.368405 3.227687 2.152231 12.883722 3.923939 43 H 3.356289 7.348495 8.726859 7.732305 5.806786 44 H 7.160887 2.101082 2.149991 11.991494 4.924086 45 H 4.091006 8.426222 10.123741 5.633804 7.124233 46 H 2.469238 5.639989 7.809996 5.651286 4.737329 47 H 5.836278 9.794331 11.659158 3.490955 8.896546 48 H 4.854575 7.550433 9.738262 3.492780 7.147268 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897983 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491898 17 C 3.563905 3.640746 1.394828 3.624655 4.910493 18 C 3.672389 4.405036 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741685 4.800300 2.438388 4.687042 6.166241 21 C 4.828875 2.528658 3.455447 6.032658 5.411099 22 C 3.915542 4.546478 6.180027 4.770692 2.436423 23 C 5.074819 5.075018 2.792775 5.196198 6.528076 24 C 4.939853 5.514872 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171121 26 C 6.159704 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699477 7.004509 5.437902 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583865 6.968979 8.272479 6.705592 5.509123 30 C 7.536221 7.927368 9.399579 7.724846 6.301896 31 C 8.916898 9.250565 10.701071 9.038756 7.719116 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745296 1.089039 2.864450 4.224427 3.066529 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705943 4.019491 1.092498 2.726462 38 H 3.223912 2.423017 2.715574 3.777947 3.753988 39 H 3.749003 3.882321 2.129819 3.624620 4.935214 40 H 5.163145 5.067393 3.424257 5.650333 6.474468 41 H 5.621923 5.709017 3.422468 5.387523 7.021649 42 H 4.986066 2.864563 3.751023 6.271491 5.564684 43 H 4.950588 5.417275 7.179492 5.814158 3.496140 44 H 6.467929 4.457618 4.880123 7.254461 7.021474 45 H 6.339190 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051703 6.142375 4.721070 3.722657 47 H 8.289017 8.733357 10.412802 8.629340 6.866485 48 H 7.050425 7.368116 8.507795 7.059178 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794994 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133712 2.424378 0.000000 21 C 3.505450 4.151532 6.832449 4.226502 4.784602 22 C 6.653274 7.278618 1.367481 8.008329 8.548314 23 C 2.365040 2.384272 8.633717 1.386027 1.385010 24 C 7.897802 7.767523 1.475717 9.251497 9.140418 25 C 4.677906 4.178469 7.308240 5.290151 4.840818 26 C 9.121716 9.132127 2.510230 10.487125 10.499418 27 C 8.069249 7.525554 2.483456 9.376069 8.903919 28 C 10.310132 10.120148 3.780601 11.668334 11.500410 29 C 9.387500 8.690659 3.763104 10.676164 10.057458 30 C 10.430787 9.924642 4.269820 11.755854 11.302139 31 C 11.778242 11.143843 5.705174 13.088329 12.510926 32 H 2.753040 3.846046 4.310334 3.981408 4.815990 33 H 4.137738 4.473029 3.612479 5.461310 5.725212 34 H 2.924306 4.162979 4.688556 4.204474 5.161139 35 H 4.570976 3.833101 4.107389 5.593194 4.990921 36 H 3.385755 3.000761 5.355823 4.171956 3.851592 37 H 4.564673 4.627187 4.322439 5.532257 5.581764 38 H 3.997829 2.877102 4.909814 5.046629 4.191060 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405892 4.636692 7.082445 4.054134 5.150414 43 H 7.570227 8.315716 2.212042 8.914956 9.572483 44 H 5.562481 4.717731 8.035617 6.057846 5.271274 45 H 9.260548 9.533790 2.740514 10.626434 10.873819 46 H 7.291188 6.553952 2.671805 8.555920 7.924030 47 H 11.250139 11.155541 4.655327 12.615964 12.533508 48 H 9.712321 8.761000 4.630356 10.947193 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794154 8.841907 0.000000 24 C 7.834501 2.538385 9.781423 0.000000 25 C 2.090525 7.713346 5.337666 8.010213 0.000000 26 C 8.959529 3.032862 11.088841 1.400356 9.212490 27 C 7.902119 3.763363 9.718276 1.400137 7.715879 28 C 9.988510 4.412963 12.186721 2.421563 10.029698 29 C 9.048535 4.946548 10.948243 2.421653 8.669328 30 C 10.029711 5.208995 12.124595 2.794298 9.784472 31 C 11.260934 6.620427 13.396120 4.229675 10.863970 32 H 4.832234 4.221902 4.843597 5.693702 5.970235 33 H 3.240225 3.838549 6.111544 4.607139 3.883935 34 H 2.645198 4.510086 5.149841 5.945709 4.135851 35 H 6.341659 4.878599 5.739963 4.914663 6.512260 36 H 6.020825 5.792179 4.341065 6.411271 6.495005 37 H 6.910522 4.658429 5.957319 5.393474 7.551774 38 H 3.706801 5.654400 5.090491 5.583097 3.187846 39 H 4.603493 7.258904 3.369686 7.386741 4.193928 40 H 4.714015 8.513583 2.161183 9.971231 6.017739 41 H 5.591635 9.418316 2.143918 9.810255 5.318388 42 H 1.080340 6.927805 4.875595 8.203933 3.149902 43 H 7.620462 1.079855 9.811900 2.943064 8.517496 44 H 3.134654 8.551727 5.900659 8.601802 1.080361 45 H 9.176198 2.746012 11.343088 2.161945 9.653938 46 H 7.212797 4.024190 8.803114 2.146125 6.907833 47 H 10.888804 5.076798 13.182736 3.404427 10.992149 48 H 9.315780 5.884819 11.089130 3.404744 8.698379 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814984 6.820953 6.052620 6.952379 34 H 7.012018 6.349715 8.218299 7.659137 8.504223 35 H 6.209163 4.755869 7.159609 5.936243 7.043518 36 H 7.668906 6.417806 8.736814 7.656022 8.732630 37 H 6.493896 5.651945 7.607637 6.898584 7.785609 38 H 6.942358 5.169692 7.782333 6.244708 7.480561 39 H 8.779719 6.966938 9.660037 8.039430 9.332343 40 H 11.148914 10.203318 12.378838 11.530640 12.554979 41 H 11.191965 9.446552 12.120301 10.521557 11.816796 42 H 9.260713 8.437825 10.372121 9.642082 10.546207 43 H 2.930867 4.299467 4.259556 5.300432 5.284319 44 H 9.807634 8.157070 10.517471 8.991248 10.145404 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266277 3.314919 0.000000 34 H 9.868256 2.595270 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020035 2.493836 4.742108 4.532874 1.776047 37 H 9.104524 2.475474 4.896660 4.856702 1.774497 38 H 8.646910 4.034884 2.568281 3.478301 3.477090 39 H 10.482639 4.300049 4.508521 4.619384 3.513596 40 H 13.914134 4.513233 6.141344 4.679421 6.470439 41 H 12.962089 5.791029 6.572843 6.161514 5.545209 42 H 11.825815 4.755005 3.634100 2.541516 6.740110 43 H 6.624512 5.157613 4.669506 5.284454 5.936718 44 H 11.129560 6.907428 4.773923 5.187481 7.119732 45 H 4.583949 6.830178 6.005109 7.066094 6.642498 46 H 4.598456 5.585195 4.269176 5.814544 3.952222 47 H 2.675066 8.948872 7.736499 9.076943 8.160360 48 H 2.675715 8.056732 6.502762 8.162259 6.180802 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139672 4.681533 2.399557 0.000000 40 H 4.982738 6.188879 6.023454 4.948185 0.000000 41 H 4.513157 6.280402 4.739074 2.495002 4.297511 42 H 6.247151 7.042431 4.523535 5.259578 4.309738 43 H 6.831114 5.625383 6.642803 8.316917 9.352782 44 H 7.182426 8.308150 3.712038 4.569616 6.816133 45 H 7.950349 6.657751 7.495643 9.291906 11.200524 46 H 5.623845 5.094834 4.210651 5.939487 9.435418 47 H 9.705745 8.494646 8.828925 10.721139 13.289281 48 H 7.925077 7.345217 6.299305 8.004435 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461522 7.598379 0.000000 44 H 5.549839 4.165656 9.358836 0.000000 45 H 11.635802 9.355330 2.296818 10.330716 0.000000 46 H 8.422865 7.817643 4.765048 7.319243 4.294303 47 H 13.173596 11.225876 4.717134 11.490007 2.455648 48 H 10.456942 10.003060 6.316378 8.897043 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198552137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777221894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3300 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000250 -0.000002906 -0.000002164 2 9 0.000000227 -0.000001992 -0.000000382 3 9 -0.000000487 0.000001671 0.000000174 4 8 -0.000000333 0.000001496 0.000000369 5 7 -0.000000453 -0.000000688 0.000002714 6 7 -0.000000143 -0.000000489 -0.000001088 7 7 0.000000254 0.000000334 0.000003166 8 7 0.000000204 -0.000000979 0.000004726 9 7 -0.000000521 0.000001688 -0.000000197 10 6 0.000000025 0.000000081 0.000000405 11 6 0.000000148 -0.000000301 -0.000001494 12 6 0.000000295 -0.000001138 0.000000970 13 6 -0.000000203 0.000000591 -0.000000064 14 6 -0.000000218 0.000000918 -0.000002811 15 6 0.000000252 -0.000001004 -0.000001586 16 6 0.000000365 -0.000000503 0.000000088 17 6 -0.000000329 0.000002162 0.000000425 18 6 0.000000117 -0.000001056 -0.000001460 19 6 -0.000000329 -0.000000162 -0.000000341 20 6 -0.000000423 0.000002375 0.000000461 21 6 0.000000564 -0.000001394 0.000003689 22 6 0.000000601 -0.000002954 -0.000001744 23 6 0.000000219 0.000001318 0.000000393 24 6 0.000000210 -0.000000790 -0.000001229 25 6 0.000000015 0.000000465 0.000005235 26 6 0.000000293 -0.000001370 -0.000001747 27 6 -0.000000180 0.000000889 -0.000000769 28 6 -0.000000182 -0.000000953 -0.000001347 29 6 -0.000000086 0.000001332 -0.000000148 30 6 -0.000000092 0.000000669 -0.000000892 31 6 0.000000097 0.000001320 -0.000000559 32 1 0.000000267 -0.000001330 -0.000001857 33 1 0.000000236 -0.000001226 0.000001443 34 1 0.000000259 -0.000002220 0.000000840 35 1 -0.000000349 0.000001862 -0.000002284 36 1 -0.000000297 0.000001492 -0.000002696 37 1 -0.000000150 0.000000600 -0.000003887 38 1 -0.000000124 0.000001673 0.000001648 39 1 -0.000000379 0.000002912 0.000000659 40 1 0.000000239 -0.000001090 -0.000000240 41 1 -0.000000569 0.000003616 0.000000711 42 1 0.000000269 -0.000002389 0.000003161 43 1 0.000000614 -0.000003773 -0.000001964 44 1 -0.000000151 0.000001361 0.000005613 45 1 0.000000353 -0.000002623 -0.000002046 46 1 -0.000000216 0.000001429 -0.000000334 47 1 0.000000243 -0.000001502 -0.000001639 48 1 -0.000000402 0.000002577 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000083 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= -9.09D-13 DEPred=-2.40D-11 R= 3.79D-02 Trust test= 3.79D-02 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00296 0.00396 0.00473 0.00619 Eigenvalues --- 0.00850 0.01012 0.01182 0.01499 0.01566 Eigenvalues --- 0.01741 0.01870 0.01954 0.02093 0.02104 Eigenvalues --- 0.02151 0.02170 0.02188 0.02199 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02323 0.02350 0.02477 Eigenvalues --- 0.02528 0.02728 0.02867 0.03835 0.03922 Eigenvalues --- 0.04974 0.05180 0.05323 0.05564 0.05620 Eigenvalues --- 0.05696 0.05981 0.06473 0.06649 0.06842 Eigenvalues --- 0.07879 0.08426 0.08598 0.09338 0.12458 Eigenvalues --- 0.14417 0.15073 0.15379 0.15927 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16039 0.16102 0.16189 0.16386 0.17110 Eigenvalues --- 0.17657 0.19455 0.20751 0.21952 0.22136 Eigenvalues --- 0.22815 0.23132 0.23291 0.24026 0.24096 Eigenvalues --- 0.24313 0.24757 0.24851 0.25009 0.25191 Eigenvalues --- 0.25532 0.25944 0.26388 0.26868 0.27471 Eigenvalues --- 0.28806 0.29307 0.29837 0.30966 0.32168 Eigenvalues --- 0.32652 0.32882 0.33705 0.34514 0.34547 Eigenvalues --- 0.34628 0.34686 0.34795 0.34914 0.35076 Eigenvalues --- 0.35485 0.35492 0.35503 0.35643 0.35703 Eigenvalues --- 0.35724 0.35799 0.36019 0.36075 0.36316 Eigenvalues --- 0.36402 0.40231 0.41644 0.42074 0.42721 Eigenvalues --- 0.43001 0.43532 0.44456 0.45963 0.46485 Eigenvalues --- 0.46751 0.46982 0.47517 0.47783 0.47878 Eigenvalues --- 0.48122 0.49003 0.49594 0.50203 0.52010 Eigenvalues --- 0.52425 0.53513 0.55012 0.56482 0.61345 Eigenvalues --- 0.64131 0.65454 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.70050542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14634969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 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0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92753 -0.00000 0.00000 -0.00005 -0.00005 -2.92758 D90 0.21574 -0.00000 0.00000 -0.00005 -0.00005 0.21569 D91 0.22900 -0.00000 0.00000 -0.00006 -0.00006 0.22893 D92 -2.91092 -0.00000 0.00000 -0.00006 -0.00006 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000035 0.000004 NO Predicted change in Energy=-2.296576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595518 2 9 0 -3.549905 -0.986249 1.770201 3 9 0 -6.992732 -0.953907 -1.394684 4 8 0 -0.814903 0.232484 -1.269217 5 7 0 -2.113607 2.018081 0.699674 6 7 0 1.554232 -1.055081 0.250581 7 7 0 -1.845306 2.724888 -0.422795 8 7 0 -3.653255 3.571435 0.626075 9 7 0 8.627949 0.999010 -1.668088 10 6 0 -1.513030 -0.224057 -0.137167 11 6 0 -0.879501 -1.583705 0.285858 12 6 0 -1.361788 0.816089 1.000590 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817887 -2.562553 -0.891197 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798712 0.489564 17 6 0 -3.470735 -0.253381 -1.767726 18 6 0 2.656782 -0.986625 1.076199 19 6 0 -5.286718 -0.979866 0.211884 20 6 0 -4.810252 -0.424940 -2.099533 21 6 0 -3.197502 2.528922 1.301372 22 6 0 2.414572 -1.304199 2.384054 23 6 0 -5.696305 -0.785232 -1.097858 24 6 0 3.951400 -0.574438 0.500171 25 6 0 -2.795526 3.643939 -0.420675 26 6 0 5.149796 -0.724820 1.208852 27 6 0 3.986535 -0.017652 -0.784018 28 6 0 6.354429 -0.319833 0.656985 29 6 0 5.185962 0.388819 -1.347096 30 6 0 6.375612 0.240340 -0.625634 31 6 0 7.621256 0.659702 -1.202536 32 1 0 -1.532487 -2.000848 1.057461 33 1 0 -0.306862 1.078882 1.099843 34 1 0 -1.726898 0.428187 1.950449 35 1 0 -0.157113 -2.177656 -1.668627 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436478 -3.528705 -0.552625 38 1 0 -1.008382 1.180253 -1.368691 39 1 0 -2.756865 0.021754 -2.534259 40 1 0 -5.984099 -1.260587 0.990665 41 1 0 -5.164518 -0.283305 -3.113213 42 1 0 -3.605927 2.119118 2.213723 43 1 0 3.099179 -1.311060 3.219132 44 1 0 -2.864398 4.390469 -1.198575 45 1 0 5.150999 -1.172884 2.196294 46 1 0 3.059630 0.093929 -1.333919 47 1 0 7.278043 -0.440954 1.211329 48 1 0 5.205163 0.821659 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602034 4.266568 6.291967 0.000000 5 N 5.072403 3.497853 6.084809 2.958297 0.000000 6 N 2.560200 5.325993 8.704466 3.095224 4.806148 7 N 5.961612 4.635453 6.401101 2.826701 1.353329 8 N 7.156754 4.700233 5.976144 4.774617 2.188342 9 N 9.349087 12.808716 15.744660 9.482305 11.046531 10 C 3.851484 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113082 6.371221 2.391856 3.829769 12 C 3.662320 2.937444 6.370067 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921582 4.126948 6.400778 2.820486 5.019161 15 C 1.745602 4.153149 7.837112 3.015602 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249061 3.613902 3.610313 2.745545 3.617927 18 C 2.534771 6.245367 9.960896 4.363461 5.650367 19 C 6.540180 2.333433 2.343548 4.864215 4.392523 20 C 7.397006 4.108331 2.353686 4.133334 4.590839 21 C 5.939789 3.563764 5.813999 4.190266 1.340830 22 C 1.715963 6.004406 10.143911 5.112464 5.863369 23 C 7.495023 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619195 11.113437 5.147766 6.598884 25 C 7.097422 5.177611 6.301223 4.034961 2.088925 26 C 4.707195 8.721711 12.420622 6.529539 7.780733 27 C 4.968483 8.016242 11.036023 4.832369 6.599795 28 C 6.081088 9.988954 13.518806 7.444100 8.784948 29 C 6.286966 9.376765 12.252582 6.003406 7.754191 30 C 6.760403 10.283989 13.443597 7.219263 8.774033 31 C 8.191661 11.676522 14.704058 8.447233 10.011552 32 H 2.776255 2.367992 6.076461 3.303956 4.076457 33 H 3.337240 3.902752 7.419957 2.566504 2.075226 34 H 3.340743 2.314405 6.389766 3.352057 2.059550 35 H 4.386970 4.975543 6.949698 2.530018 5.200090 36 H 4.788839 3.939985 5.470888 3.111014 5.151855 37 H 3.828919 4.642524 7.093879 3.847500 5.928563 38 H 5.213372 4.583199 6.353562 0.972417 2.490304 39 H 6.455408 4.491476 4.493675 2.327221 3.854533 40 H 6.946829 2.570650 2.607926 5.835831 5.080851 41 H 8.349689 5.191227 2.597194 4.752422 5.398383 42 H 5.817871 3.137380 5.825335 4.845624 2.128279 43 H 2.453021 6.812871 11.102320 6.152059 6.678622 44 H 8.044402 6.180020 6.756031 4.636191 3.129738 45 H 4.441314 8.713330 12.665436 7.041080 8.074443 46 H 4.896158 7.381619 10.107009 3.877549 5.882197 47 H 6.782586 10.856065 14.515834 8.491313 9.721715 48 H 7.107836 9.839730 12.362704 6.143017 8.015015 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611704 10.687304 12.755725 0.000000 10 C 3.201414 2.981320 4.423671 10.328556 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.544992 2.429676 3.603195 10.341670 1.548958 13 C 4.650867 3.361913 4.202156 11.775642 1.536027 14 C 3.033658 5.406665 6.925839 10.124826 2.553498 15 C 1.296962 4.929695 6.485444 8.868650 2.546497 16 C 5.508608 4.201117 4.381883 12.881049 2.574649 17 C 5.474174 3.649787 4.515841 12.163739 2.547977 18 C 1.379111 6.024210 7.797121 6.865034 4.409206 19 C 6.841473 5.096208 4.853256 14.179852 3.864428 20 C 6.813720 4.639372 4.973791 13.520319 3.842253 21 C 6.043858 2.199907 1.323091 12.288190 3.533516 22 C 2.313861 6.500654 7.980027 7.767282 4.790545 23 C 7.379797 5.254222 5.111414 14.446208 4.328699 24 C 2.457585 6.733440 8.662268 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791839 4.084919 26 C 3.735697 7.968325 9.812805 4.831762 6.815848 27 C 2.839498 6.454640 8.557821 4.833001 5.541321 28 C 4.873156 8.813167 10.737629 3.509160 7.908019 29 C 4.222189 7.466611 9.599698 3.510362 6.834913 30 C 5.068686 8.590554 10.641482 2.595248 7.917382 31 C 6.469993 9.720534 11.787137 1.159870 9.238573 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956132 2.719297 4.199479 9.354072 2.163952 34 H 3.981891 3.304716 3.917247 10.983739 2.197568 35 H 2.805751 5.332639 7.109200 9.341762 2.828503 36 H 4.067415 5.511453 6.830736 11.087162 2.770795 37 H 3.275192 6.411636 7.883462 10.193542 3.500324 38 H 3.766398 1.995259 4.085608 9.642685 1.934789 39 H 5.244089 3.549106 4.836472 11.459462 2.711752 40 H 7.577361 5.917051 5.377193 15.022873 4.726189 41 H 7.553301 5.225394 5.578998 13.927127 4.711021 42 H 6.368415 3.227688 2.152229 12.883743 3.923949 43 H 3.356289 7.348499 8.726859 7.732311 5.806788 44 H 7.160892 2.101082 2.149990 11.991517 4.924088 45 H 4.091015 8.426181 10.123687 5.633805 7.124226 46 H 2.469228 5.640079 7.810086 5.651285 4.737357 47 H 5.836283 9.794305 11.659119 3.490958 8.896542 48 H 4.854569 7.550512 9.738344 3.492778 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845167 4.491899 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405043 5.888329 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831146 20 C 4.741690 4.800293 2.438388 4.687051 6.166246 21 C 4.828882 2.528658 3.455456 6.032665 5.411103 22 C 3.915542 4.546481 6.180029 4.770694 2.436423 23 C 5.074823 5.075013 2.792774 5.196205 6.528080 24 C 4.939854 5.514884 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081991 6.530926 6.171122 26 C 6.159710 6.694662 8.324102 6.587921 4.722652 27 C 5.222592 5.699518 7.004523 5.437875 4.124355 28 C 7.352881 7.806945 9.420984 7.672600 5.972203 29 C 6.583862 6.969018 8.272493 6.705568 5.509122 30 C 7.536221 7.927386 9.399588 7.724841 6.301897 31 C 8.916898 9.250584 10.701079 9.038750 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745297 1.089039 2.864444 4.224428 3.066534 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423015 2.715576 3.777948 3.753986 39 H 3.749008 3.882314 2.129819 3.624629 4.935218 40 H 5.163146 5.067390 3.424257 5.650334 6.474470 41 H 5.621930 5.709010 3.422469 5.387534 7.021655 42 H 4.986077 2.864566 3.751035 6.271503 5.564691 43 H 4.950588 5.417279 7.179494 5.814159 3.496140 44 H 6.467930 4.457618 4.880125 7.254462 7.021474 45 H 6.339201 6.913907 8.605730 6.862316 4.846741 46 H 4.577651 5.051770 6.142396 4.721021 3.722653 47 H 8.289023 8.733341 10.412801 8.629362 6.866489 48 H 7.050418 7.368171 8.507812 7.059139 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505463 4.151533 6.832453 4.226511 4.784602 22 C 6.653275 7.278621 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251502 9.140424 25 C 4.677913 4.178463 7.308243 5.290155 4.840811 26 C 9.121715 9.132131 2.510230 10.487126 10.499423 27 C 8.069263 7.525564 2.483457 9.376081 8.903928 28 C 10.310133 10.120152 3.780601 11.668336 11.500415 29 C 9.387514 8.690670 3.763105 10.676176 10.057468 30 C 10.430795 9.924650 4.269822 11.755861 11.302147 31 C 11.778250 11.143851 5.705176 13.088337 12.510933 32 H 2.753043 3.846053 4.310333 3.981413 4.815998 33 H 4.137737 4.473027 3.612487 5.461308 5.725209 34 H 2.924300 4.162971 4.688567 4.204466 5.161129 35 H 4.570978 3.833111 4.107387 5.593198 4.990931 36 H 3.385753 3.000767 5.355823 4.171958 3.851600 37 H 4.564671 4.627194 4.322441 5.532258 5.581772 38 H 3.997832 2.877102 4.909814 5.046631 4.191060 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838910 2.163362 8.900481 3.399471 1.083103 42 H 3.405910 4.636698 7.082452 4.054148 5.150418 43 H 7.570228 8.315719 2.212043 8.914958 9.572486 44 H 5.562487 4.717725 8.035619 6.057849 5.271265 45 H 9.260543 9.533794 2.740515 10.626432 10.873825 46 H 7.291209 6.553966 2.671807 8.555937 7.924041 47 H 11.250136 11.155544 4.655327 12.615963 12.533513 48 H 9.712339 8.761013 4.630357 10.947209 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794157 8.841910 0.000000 24 C 7.834511 2.538387 9.781428 0.000000 25 C 2.090524 7.713345 5.337663 8.010222 0.000000 26 C 8.959508 3.032858 11.088844 1.400356 9.212467 27 C 7.902169 3.763370 9.718286 1.400137 7.715933 28 C 9.988495 4.412961 12.186725 2.421563 10.029682 29 C 9.048585 4.946554 10.948253 2.421653 8.669383 30 C 10.029729 5.208998 12.124603 2.794299 9.784491 31 C 11.260953 6.620430 13.396128 4.229676 10.863992 32 H 4.832244 4.221901 4.843604 5.693701 5.970240 33 H 3.240221 3.838551 6.111540 4.607153 3.883934 34 H 2.645196 4.510094 5.149831 5.945724 4.135850 35 H 6.341667 4.878598 5.739972 4.914659 6.512263 36 H 6.020831 5.792181 4.341071 6.411269 6.495005 37 H 6.910529 4.658434 5.957324 5.393472 7.551777 38 H 3.706803 5.654398 5.090492 5.583101 3.187846 39 H 4.603490 7.258906 3.369686 7.386746 4.193918 40 H 4.714026 8.513585 2.161183 9.971235 6.017745 41 H 5.591631 9.418321 2.143918 9.810262 5.318376 42 H 1.080340 6.927808 4.875603 8.203944 3.149901 43 H 7.620462 1.079855 9.811903 2.943067 8.517496 44 H 3.134653 8.551725 5.900655 8.601810 1.080361 45 H 9.176149 2.746002 11.343091 2.161946 9.653888 46 H 7.212881 4.024200 8.803127 2.146125 6.907925 47 H 10.888770 5.076793 13.182738 3.404427 10.992114 48 H 9.315854 5.884826 11.089142 3.404744 8.698463 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748072 4.815036 6.820948 6.052670 6.952401 34 H 7.012012 6.349756 8.218299 7.659177 8.504244 35 H 6.209179 4.755836 7.159620 5.936213 7.043511 36 H 7.668922 6.417780 8.736825 7.655997 8.732624 37 H 6.493922 5.651910 7.607657 6.898551 7.785603 38 H 6.942348 5.169721 7.782327 6.244736 7.480571 39 H 8.779723 6.966946 9.660042 8.039440 9.332351 40 H 11.148914 10.203330 12.378839 11.530652 12.554986 41 H 11.191972 9.446560 12.120308 10.521566 11.816804 42 H 9.260693 8.437874 10.372108 9.642130 10.546226 43 H 2.930859 4.299478 4.259552 5.300443 5.284324 44 H 9.807609 8.157125 10.517454 8.991305 10.145424 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266300 3.314919 0.000000 34 H 9.868278 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276903 4.727829 0.000000 36 H 10.020027 2.493838 4.742107 4.532871 1.776047 37 H 9.104517 2.475472 4.896663 4.856703 1.774496 38 H 8.646921 4.034885 2.568281 3.478299 3.477093 39 H 10.482646 4.300055 4.508518 4.619376 3.513607 40 H 13.914142 4.513236 6.141341 4.679413 6.470442 41 H 12.962097 5.791038 6.572840 6.161504 5.545223 42 H 11.825835 4.755020 3.634096 2.541517 6.740121 43 H 6.624518 5.157611 4.669509 5.284463 5.936717 44 H 11.129582 6.907432 4.773922 5.187479 7.119734 45 H 4.583949 6.830186 6.005072 7.066069 6.642532 46 H 4.598456 5.585188 4.269262 5.814607 3.952159 47 H 2.675067 8.948876 7.736479 9.076931 8.160382 48 H 2.675714 8.056726 6.502829 8.162313 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813245 0.000000 39 H 3.139679 4.681542 2.399554 0.000000 40 H 4.982738 6.188878 6.023456 4.948185 0.000000 41 H 4.513168 6.280413 4.739074 2.495003 4.297512 42 H 6.247162 7.042443 4.523538 5.259580 4.309754 43 H 6.831115 5.625386 6.642802 8.316919 9.352783 44 H 7.182424 8.308151 3.712038 4.569605 6.816138 45 H 7.950382 6.657803 7.495622 9.291911 11.200520 46 H 5.623798 5.094769 4.210704 5.939498 9.435435 47 H 9.705766 8.494679 8.828911 10.721143 13.289278 48 H 7.925039 7.345165 6.299347 8.004445 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047900 0.000000 43 H 10.461527 7.598382 0.000000 44 H 5.549825 4.165655 9.358836 0.000000 45 H 11.635811 9.355284 2.296792 10.330664 0.000000 46 H 8.422873 7.817724 4.765063 7.319337 4.294304 47 H 13.173604 11.225844 4.717124 11.489970 2.455646 48 H 10.456950 10.003131 6.316392 8.897132 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190342160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769012383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000003043 -0.000001909 2 9 0.000000332 -0.000002010 -0.000000367 3 9 -0.000000252 0.000001666 0.000000234 4 8 -0.000000226 0.000001428 0.000000566 5 7 0.000000318 -0.000000756 0.000002888 6 7 0.000000095 -0.000000295 -0.000001457 7 7 -0.000000202 0.000000548 0.000003731 8 7 0.000000229 -0.000000539 0.000004851 9 7 -0.000000226 0.000001783 -0.000000273 10 6 -0.000000045 0.000000132 0.000000015 11 6 -0.000000002 -0.000000326 -0.000001593 12 6 0.000000174 -0.000001191 0.000001342 13 6 -0.000000067 0.000000508 0.000000284 14 6 -0.000000197 0.000001087 -0.000002581 15 6 0.000000095 -0.000001090 -0.000001644 16 6 0.000000091 -0.000000506 -0.000000290 17 6 -0.000000285 0.000002014 0.000000428 18 6 0.000000303 -0.000001397 -0.000001439 19 6 0.000000021 -0.000000207 -0.000000085 20 6 -0.000000343 0.000002469 0.000000445 21 6 0.000000186 -0.000001634 0.000003497 22 6 0.000000306 -0.000002693 -0.000001895 23 6 -0.000000234 0.000001294 0.000000271 24 6 0.000000007 -0.000000621 -0.000001295 25 6 0.000000016 0.000000530 0.000004468 26 6 0.000000109 -0.000001520 -0.000001640 27 6 -0.000000114 0.000000751 -0.000000441 28 6 0.000000238 -0.000000800 -0.000001492 29 6 -0.000000276 0.000001478 -0.000000437 30 6 -0.000000139 0.000000540 -0.000000591 31 6 -0.000000187 0.000001196 -0.000000517 32 1 0.000000120 -0.000001199 -0.000001923 33 1 0.000000213 -0.000001288 0.000001371 34 1 0.000000386 -0.000002233 0.000000927 35 1 -0.000000312 0.000001886 -0.000002388 36 1 -0.000000271 0.000001498 -0.000002686 37 1 -0.000000122 0.000000599 -0.000003857 38 1 -0.000000192 0.000001504 0.000001631 39 1 -0.000000478 0.000002901 0.000000592 40 1 0.000000159 -0.000001060 -0.000000293 41 1 -0.000000532 0.000003602 0.000000690 42 1 0.000000468 -0.000002559 0.000003179 43 1 0.000000527 -0.000003733 -0.000001934 44 1 -0.000000156 0.000001408 0.000005640 45 1 0.000000384 -0.000002646 -0.000002154 46 1 -0.000000246 0.000001478 -0.000000331 47 1 0.000000199 -0.000001541 -0.000001701 48 1 -0.000000385 0.000002586 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001548 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 0.000000043 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= 5.46D-12 DEPred=-2.30D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00301 0.00421 0.00460 0.00619 Eigenvalues --- 0.00849 0.01019 0.01194 0.01497 0.01564 Eigenvalues --- 0.01741 0.01868 0.01954 0.02094 0.02104 Eigenvalues --- 0.02151 0.02170 0.02188 0.02198 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02322 0.02351 0.02480 Eigenvalues --- 0.02530 0.02725 0.02864 0.03853 0.03914 Eigenvalues --- 0.04974 0.05162 0.05353 0.05619 0.05626 Eigenvalues --- 0.05697 0.06015 0.06462 0.06740 0.06828 Eigenvalues --- 0.07877 0.08311 0.08592 0.09341 0.12453 Eigenvalues --- 0.14545 0.14930 0.15410 0.15927 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16039 0.16104 0.16189 0.16386 0.17111 Eigenvalues --- 0.17620 0.19411 0.20826 0.21968 0.22201 Eigenvalues --- 0.22809 0.23253 0.23303 0.24041 0.24095 Eigenvalues --- 0.24322 0.24759 0.24853 0.25009 0.25198 Eigenvalues --- 0.25537 0.25944 0.26372 0.26862 0.27551 Eigenvalues --- 0.28840 0.29384 0.29870 0.30853 0.32139 Eigenvalues --- 0.32656 0.32860 0.33883 0.34513 0.34546 Eigenvalues --- 0.34608 0.34655 0.34692 0.34882 0.35085 Eigenvalues --- 0.35485 0.35494 0.35503 0.35642 0.35696 Eigenvalues --- 0.35718 0.35833 0.36019 0.36071 0.36311 Eigenvalues --- 0.36444 0.40312 0.41459 0.42082 0.42711 Eigenvalues --- 0.43010 0.43516 0.44536 0.45961 0.46533 Eigenvalues --- 0.46756 0.46947 0.47523 0.47759 0.47908 Eigenvalues --- 0.48127 0.49080 0.49698 0.50204 0.51987 Eigenvalues --- 0.52420 0.53511 0.55048 0.56473 0.61335 Eigenvalues --- 0.63880 0.65580 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.13920641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20367965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00000 -0.00000 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00000 -0.00000 -0.75447 D7 1.35949 0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 -0.00000 0.00000 -0.00001 -0.00001 3.03699 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 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0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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=-1.926654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707125 2.595524 2 9 0 -3.549904 -0.986227 1.770208 3 9 0 -6.992730 -0.953916 -1.394678 4 8 0 -0.814900 0.232473 -1.269219 5 7 0 -2.113596 2.018087 0.699664 6 7 0 1.554230 -1.055084 0.250584 7 7 0 -1.845291 2.724890 -0.422807 8 7 0 -3.653252 3.571432 0.626046 9 7 0 8.627941 0.999027 -1.668082 10 6 0 -1.513028 -0.224059 -0.137167 11 6 0 -0.879504 -1.583706 0.285867 12 6 0 -1.361780 0.816094 1.000584 13 6 0 -2.998512 -0.432733 -0.467575 14 6 0 -0.817893 -2.562562 -0.891183 15 6 0 0.487905 -1.412396 0.896642 16 6 0 -3.943214 -0.798703 0.489569 17 6 0 -3.470732 -0.253396 -1.767726 18 6 0 2.656780 -0.986627 1.076201 19 6 0 -5.286717 -0.979859 0.211891 20 6 0 -4.810250 -0.424956 -2.099531 21 6 0 -3.197499 2.528923 1.301350 22 6 0 2.414572 -1.304196 2.384058 23 6 0 -5.696304 -0.785238 -1.097854 24 6 0 3.951396 -0.574436 0.500173 25 6 0 -2.795516 3.643935 -0.420699 26 6 0 5.149800 -0.724878 1.208828 27 6 0 3.986521 -0.017589 -0.783989 28 6 0 6.354433 -0.319885 0.656961 29 6 0 5.185946 0.388888 -1.347067 30 6 0 6.375605 0.240351 -0.625630 31 6 0 7.621249 0.659716 -1.202531 32 1 0 -1.532492 -2.000841 1.057472 33 1 0 -0.306852 1.078883 1.099831 34 1 0 -1.726887 0.428199 1.950448 35 1 0 -0.157121 -2.177670 -1.668617 36 1 0 -1.813191 -2.713656 -1.315780 37 1 0 -0.436483 -3.528711 -0.552605 38 1 0 -1.008378 1.180241 -1.368701 39 1 0 -2.756862 0.021732 -2.534262 40 1 0 -5.984100 -1.260571 0.990673 41 1 0 -5.164514 -0.283332 -3.113214 42 1 0 -3.605928 2.119120 2.213700 43 1 0 3.099179 -1.311050 3.219135 44 1 0 -2.864386 4.390463 -1.198603 45 1 0 5.151010 -1.172993 2.196246 46 1 0 3.059609 0.094035 -1.333870 47 1 0 7.278054 -0.441052 1.211284 48 1 0 5.205139 0.821775 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266567 6.291967 0.000000 5 N 5.072406 3.497849 6.084819 2.958298 0.000000 6 N 2.560201 5.325991 8.704461 3.095219 4.806141 7 N 5.961615 4.635451 6.401115 2.826705 1.353329 8 N 7.156759 4.700217 5.976137 4.774612 2.188342 9 N 9.349085 12.808707 15.744653 9.482296 11.046507 10 C 3.851486 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113083 6.371216 2.391856 3.829768 12 C 3.662323 2.937442 6.370072 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921580 4.126950 6.400771 2.820486 5.019162 15 C 1.745602 4.153149 7.837108 3.015601 4.309852 16 C 5.232679 1.352736 3.588039 3.734034 3.365405 17 C 6.249060 3.613901 3.610313 2.745546 3.617936 18 C 2.534771 6.245364 9.960892 4.363458 5.650360 19 C 6.540180 2.333433 2.343548 4.864214 4.392528 20 C 7.397005 4.108330 2.353686 4.133334 4.590849 21 C 5.939794 3.563747 5.813992 4.190261 1.340830 22 C 1.715963 6.004406 10.143908 5.112462 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891370 24 C 3.982236 7.619191 11.113432 5.147759 6.598871 25 C 7.097426 5.177603 6.301227 4.034960 2.088925 26 C 4.707195 8.721715 12.420618 6.529539 7.780747 27 C 4.968479 8.016226 11.036014 4.832352 6.599745 28 C 6.081089 9.988955 13.518801 7.444099 8.784956 29 C 6.286962 9.376749 12.252573 6.003389 7.754141 30 C 6.760400 10.283981 13.443589 7.219254 8.774012 31 C 8.191659 11.676513 14.704050 8.447223 10.011529 32 H 2.776256 2.367992 6.076454 3.303955 4.076455 33 H 3.337246 3.902752 7.419961 2.566500 2.075225 34 H 3.340743 2.314407 6.389774 3.352057 2.059551 35 H 4.386970 4.975543 6.949689 2.530016 5.200089 36 H 4.788836 3.939988 5.470881 3.111017 5.151858 37 H 3.828913 4.642530 7.093873 3.847498 5.928563 38 H 5.213375 4.583196 6.353564 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854543 40 H 6.946830 2.570651 2.607925 5.835831 5.080855 41 H 8.349687 5.191226 2.597195 4.752422 5.398395 42 H 5.817874 3.137356 5.825322 4.845616 2.128278 43 H 2.453021 6.812871 11.102317 6.152056 6.678616 44 H 8.044406 6.180013 6.756038 4.636190 3.129739 45 H 4.441316 8.713340 12.665431 7.041084 8.074481 46 H 4.896152 7.381594 10.106998 3.877520 5.882115 47 H 6.782588 10.856071 14.515831 8.491315 9.721739 48 H 7.107832 9.839708 12.362694 6.142995 8.014944 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687278 12.755704 0.000000 10 C 3.201410 2.981323 4.423664 10.328548 0.000000 11 C 2.490732 4.472020 5.863860 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341652 1.548958 13 C 4.650863 3.361920 4.202146 11.775635 1.536026 14 C 3.033659 5.406669 6.925830 10.124834 2.553498 15 C 1.296962 4.929695 6.485442 8.868650 2.546496 16 C 5.508605 4.201121 4.381870 12.881042 2.574649 17 C 5.474168 3.649801 4.515834 12.163732 2.547977 18 C 1.379111 6.024203 7.797118 6.865033 4.409203 19 C 6.841469 5.096216 4.853245 14.179844 3.864427 20 C 6.813714 4.639388 4.973785 13.520312 3.842252 21 C 6.043851 2.199906 1.323092 12.288171 3.533508 22 C 2.313861 6.500650 7.980027 7.767279 4.790544 23 C 7.379792 5.254235 5.111405 14.446202 4.328699 24 C 2.457585 6.733426 8.662260 5.389544 5.512613 25 C 6.438298 1.321959 1.355228 11.791814 4.084916 26 C 3.735692 7.968339 9.812831 4.831761 6.815850 27 C 2.839503 6.454585 8.557769 4.833002 5.541304 28 C 4.873152 8.813174 10.737647 3.509158 7.908019 29 C 4.222192 7.466556 9.599645 3.510363 6.834897 30 C 5.068685 8.590530 10.641465 2.595248 7.917374 31 C 6.469992 9.720508 11.787118 1.159870 9.238564 32 H 3.327668 4.962016 5.977790 10.939024 2.141143 33 H 2.956123 2.719294 4.199484 9.354050 2.163951 34 H 3.981883 3.304716 3.917249 10.983718 2.197570 35 H 2.805754 5.332641 7.109190 9.341773 2.828501 36 H 4.067416 5.511462 6.830728 11.087171 2.770797 37 H 3.275192 6.411639 7.883455 10.193551 3.500324 38 H 3.766393 1.995264 4.085605 9.642671 1.934789 39 H 5.244084 3.549122 4.836469 11.459456 2.711753 40 H 7.577359 5.917057 5.377180 15.022866 4.726189 41 H 7.553294 5.225412 5.578994 13.927120 4.711021 42 H 6.368407 3.227688 2.152230 12.883725 3.923938 43 H 3.356289 7.348492 8.726859 7.732305 5.806786 44 H 7.160886 2.101082 2.149991 11.991490 4.924086 45 H 4.091006 8.426218 10.123741 5.633804 7.124233 46 H 2.469238 5.639988 7.809997 5.651286 4.737329 47 H 5.836278 9.794328 11.659159 3.490955 8.896546 48 H 4.854575 7.550432 9.738262 3.492780 7.147269 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532122 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869875 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845167 4.491898 17 C 3.563906 3.640745 1.394828 3.624656 4.910494 18 C 3.672389 4.405036 5.888325 4.292729 2.217552 19 C 4.449003 4.387780 2.448857 4.867454 5.831143 20 C 4.741686 4.800298 2.438388 4.687044 6.166242 21 C 4.828874 2.528658 3.455444 6.032657 5.411099 22 C 3.915542 4.546478 6.180027 4.770693 2.436423 23 C 5.074819 5.075018 2.792775 5.196199 6.528077 24 C 4.939853 5.514873 7.018393 5.351133 3.585405 25 C 5.612359 3.474526 4.081988 6.530923 6.171121 26 C 6.159704 6.694672 8.324102 6.587905 4.722648 27 C 5.222597 5.699478 7.004509 5.437901 4.124357 28 C 7.352877 7.806950 9.420982 7.672588 5.972200 29 C 6.583866 6.968980 8.272480 6.705592 5.509123 30 C 7.536221 7.927369 9.399580 7.724846 6.301896 31 C 8.916898 9.250566 10.701071 9.038756 7.719117 32 H 1.093512 2.822676 2.633238 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864449 4.224428 3.066530 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245992 2.706852 1.092579 3.447191 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423016 2.715575 3.777947 3.753986 39 H 3.749004 3.882320 2.129819 3.624623 4.935215 40 H 5.163145 5.067393 3.424257 5.650332 6.474468 41 H 5.621924 5.709016 3.422468 5.387525 7.021650 42 H 4.986065 2.864564 3.751019 6.271489 5.564685 43 H 4.950588 5.417274 7.179492 5.814159 3.496140 44 H 6.467929 4.457618 4.880124 7.254460 7.021473 45 H 6.339190 6.913936 8.605733 6.862282 4.846734 46 H 4.577660 5.051705 6.142376 4.721070 3.722657 47 H 8.289017 8.733358 10.412802 8.629341 6.866485 48 H 7.050425 7.368118 8.507795 7.059177 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794995 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755880 1.390624 8.133713 2.424378 0.000000 21 C 3.505449 4.151527 6.832450 4.226500 4.784596 22 C 6.653274 7.278618 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897802 7.767523 1.475717 9.251497 9.140418 25 C 4.677909 4.178466 7.308238 5.290153 4.840816 26 C 9.121716 9.132127 2.510230 10.487125 10.499418 27 C 8.069250 7.525554 2.483456 9.376069 8.903919 28 C 10.310132 10.120148 3.780601 11.668334 11.500410 29 C 9.387501 8.690659 3.763104 10.676164 10.057459 30 C 10.430788 9.924642 4.269820 11.755854 11.302140 31 C 11.778242 11.143844 5.705174 13.088329 12.510926 32 H 2.753040 3.846047 4.310334 3.981409 4.815992 33 H 4.137738 4.473029 3.612479 5.461310 5.725211 34 H 2.924306 4.162978 4.688558 4.204474 5.161137 35 H 4.570976 3.833103 4.107389 5.593194 4.990922 36 H 3.385754 3.000763 5.355823 4.171955 3.851594 37 H 4.564673 4.627189 4.322439 5.532257 5.581766 38 H 3.997831 2.877103 4.909811 5.046631 4.191062 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405889 4.636686 7.082448 4.054129 5.150406 43 H 7.570227 8.315716 2.212042 8.914957 9.572483 44 H 5.562484 4.717730 8.035614 6.057849 5.271273 45 H 9.260548 9.533791 2.740514 10.626434 10.873820 46 H 7.291189 6.553952 2.671805 8.555920 7.924030 47 H 11.250139 11.155542 4.655327 12.615964 12.533508 48 H 9.712321 8.761000 4.630356 10.947194 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794149 8.841907 0.000000 24 C 7.834503 2.538385 9.781423 0.000000 25 C 2.090525 7.713344 5.337666 8.010211 0.000000 26 C 8.959531 3.032862 11.088841 1.400356 9.212488 27 C 7.902121 3.763363 9.718276 1.400137 7.715878 28 C 9.988511 4.412963 12.186722 2.421563 10.029696 29 C 9.048537 4.946548 10.948244 2.421653 8.669327 30 C 10.029713 5.208995 12.124595 2.794298 9.784470 31 C 11.260935 6.620427 13.396121 4.229675 10.863969 32 H 4.832234 4.221902 4.843599 5.693701 5.970235 33 H 3.240226 3.838548 6.111543 4.607140 3.883935 34 H 2.645198 4.510087 5.149839 5.945710 4.135851 35 H 6.341658 4.878599 5.739964 4.914663 6.512259 36 H 6.020823 5.792180 4.341066 6.411271 6.495005 37 H 6.910521 4.658430 5.957320 5.393474 7.551774 38 H 3.706800 5.654397 5.090493 5.583094 3.187845 39 H 4.603486 7.258904 3.369686 7.386741 4.193924 40 H 4.714014 8.513583 2.161183 9.971231 6.017742 41 H 5.591627 9.418317 2.143918 9.810256 5.318384 42 H 1.080340 6.927808 4.875588 8.203936 3.149902 43 H 7.620463 1.079855 9.811900 2.943064 8.517493 44 H 3.134654 8.551724 5.900660 8.601799 1.080361 45 H 9.176199 2.746012 11.343089 2.161945 9.653936 46 H 7.212798 4.024190 8.803115 2.146125 6.907833 47 H 10.888805 5.076798 13.182736 3.404427 10.992147 48 H 9.315781 5.884819 11.089131 3.404744 8.698378 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525292 8.390099 33 H 5.748086 4.814985 6.820954 6.052622 6.952380 34 H 7.012019 6.349717 8.218301 7.659139 8.504225 35 H 6.209163 4.755868 7.159610 5.936242 7.043519 36 H 7.668906 6.417806 8.736814 7.656022 8.732631 37 H 6.493896 5.651945 7.607638 6.898584 7.785609 38 H 6.942355 5.169691 7.782331 6.244706 7.480558 39 H 8.779719 6.966938 9.660037 8.039431 9.332344 40 H 11.148914 10.203318 12.378838 11.530640 12.554979 41 H 11.191965 9.446553 12.120301 10.521558 11.816796 42 H 9.260716 8.437828 10.372125 9.642085 10.546211 43 H 2.930867 4.299467 4.259556 5.300432 5.284319 44 H 9.807630 8.157068 10.517468 8.991246 10.145401 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266278 3.314919 0.000000 34 H 9.868258 2.595271 1.778606 0.000000 35 H 8.292830 3.058508 4.276899 4.727827 0.000000 36 H 10.020035 2.493836 4.742108 4.532874 1.776047 37 H 9.104524 2.475474 4.896660 4.856702 1.774497 38 H 8.646908 4.034884 2.568280 3.478300 3.477090 39 H 10.482639 4.300051 4.508520 4.619382 3.513598 40 H 13.914135 4.513233 6.141344 4.679420 6.470439 41 H 12.962090 5.791031 6.572843 6.161512 5.545211 42 H 11.825818 4.755005 3.634101 2.541517 6.740108 43 H 6.624512 5.157613 4.669505 5.284455 5.936719 44 H 11.129556 6.907429 4.773923 5.187481 7.119731 45 H 4.583950 6.830178 6.005109 7.066095 6.642499 46 H 4.598457 5.585195 4.269178 5.814546 3.952221 47 H 2.675066 8.948872 7.736499 9.076944 8.160361 48 H 2.675715 8.056732 6.502764 8.162261 6.180802 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139675 4.681535 2.399557 0.000000 40 H 4.982736 6.188879 6.023456 4.948185 0.000000 41 H 4.513160 6.280405 4.739076 2.495002 4.297511 42 H 6.247148 7.042430 4.523533 5.259571 4.309734 43 H 6.831115 5.625384 6.642800 8.316917 9.352782 44 H 7.182426 8.308149 3.712037 4.569612 6.816137 45 H 7.950349 6.657752 7.495640 9.291906 11.200524 46 H 5.623845 5.094833 4.210650 5.939487 9.435418 47 H 9.705746 8.494646 8.828922 10.721139 13.289281 48 H 7.925077 7.345216 6.299304 8.004435 11.858912 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461523 7.598383 0.000000 44 H 5.549836 4.165656 9.358833 0.000000 45 H 11.635802 9.355334 2.296817 10.330712 0.000000 46 H 8.422866 7.817646 4.765048 7.319242 4.294303 47 H 13.173597 11.225879 4.717134 11.490003 2.455648 48 H 10.456942 10.003063 6.316378 8.897041 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198953445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777623162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3138 2858. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000282 -0.000002934 -0.000002123 2 9 0.000000245 -0.000001996 -0.000000383 3 9 -0.000000431 0.000001669 0.000000187 4 8 -0.000000309 0.000001494 0.000000400 5 7 -0.000000412 -0.000000746 0.000002623 6 7 -0.000000125 -0.000000496 -0.000001141 7 7 0.000000226 0.000000294 0.000003205 8 7 0.000000124 -0.000000950 0.000004746 9 7 -0.000000477 0.000001686 -0.000000220 10 6 0.000000028 0.000000125 0.000000348 11 6 0.000000129 -0.000000330 -0.000001495 12 6 0.000000300 -0.000001126 0.000001024 13 6 -0.000000171 0.000000599 -0.000000020 14 6 -0.000000213 0.000000919 -0.000002797 15 6 0.000000244 -0.000000976 -0.000001585 16 6 0.000000312 -0.000000496 0.000000066 17 6 -0.000000334 0.000002143 0.000000411 18 6 0.000000111 -0.000001072 -0.000001462 19 6 -0.000000257 -0.000000170 -0.000000288 20 6 -0.000000401 0.000002389 0.000000459 21 6 0.000000569 -0.000001315 0.000003686 22 6 0.000000567 -0.000002944 -0.000001753 23 6 0.000000124 0.000001324 0.000000348 24 6 0.000000199 -0.000000767 -0.000001219 25 6 0.000000049 0.000000462 0.000005254 26 6 0.000000296 -0.000001385 -0.000001715 27 6 -0.000000161 0.000000883 -0.000000786 28 6 -0.000000141 -0.000000956 -0.000001330 29 6 -0.000000119 0.000001346 -0.000000187 30 6 -0.000000095 0.000000656 -0.000000892 31 6 0.000000035 0.000001327 -0.000000521 32 1 0.000000254 -0.000001308 -0.000001865 33 1 0.000000233 -0.000001238 0.000001444 34 1 0.000000261 -0.000002226 0.000000845 35 1 -0.000000344 0.000001865 -0.000002298 36 1 -0.000000287 0.000001492 -0.000002693 37 1 -0.000000153 0.000000607 -0.000003882 38 1 -0.000000156 0.000001657 0.000001646 39 1 -0.000000393 0.000002911 0.000000651 40 1 0.000000225 -0.000001087 -0.000000246 41 1 -0.000000565 0.000003613 0.000000704 42 1 0.000000292 -0.000002408 0.000003143 43 1 0.000000607 -0.000003777 -0.000001957 44 1 -0.000000152 0.000001358 0.000005614 45 1 0.000000359 -0.000002619 -0.000002065 46 1 -0.000000212 0.000001435 -0.000000331 47 1 0.000000238 -0.000001507 -0.000001642 48 1 -0.000000404 0.000002576 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000075 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= 1.50D-11 DEPred=-1.93D-11 R=-7.79D-01 Trust test=-7.79D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00411 0.00460 0.00620 Eigenvalues --- 0.00850 0.01015 0.01183 0.01497 0.01565 Eigenvalues --- 0.01742 0.01869 0.01953 0.02093 0.02104 Eigenvalues --- 0.02152 0.02170 0.02188 0.02199 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02352 0.02478 Eigenvalues --- 0.02529 0.02727 0.02878 0.03843 0.03922 Eigenvalues --- 0.04978 0.05180 0.05332 0.05585 0.05620 Eigenvalues --- 0.05696 0.05990 0.06466 0.06723 0.06842 Eigenvalues --- 0.07868 0.08421 0.08600 0.09337 0.12458 Eigenvalues --- 0.14419 0.15116 0.15373 0.15930 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16039 0.16103 0.16189 0.16379 0.17106 Eigenvalues --- 0.17655 0.19451 0.20793 0.21956 0.22140 Eigenvalues --- 0.22816 0.23149 0.23293 0.24021 0.24106 Eigenvalues --- 0.24318 0.24761 0.24851 0.25009 0.25188 Eigenvalues --- 0.25534 0.25945 0.26388 0.26849 0.27464 Eigenvalues --- 0.28823 0.29343 0.29830 0.30963 0.32175 Eigenvalues --- 0.32675 0.32886 0.33854 0.34514 0.34546 Eigenvalues --- 0.34627 0.34689 0.34805 0.34912 0.35067 Eigenvalues --- 0.35485 0.35494 0.35505 0.35641 0.35704 Eigenvalues --- 0.35725 0.35819 0.36020 0.36079 0.36329 Eigenvalues --- 0.36442 0.40203 0.41588 0.42073 0.42716 Eigenvalues --- 0.43030 0.43500 0.44448 0.45971 0.46453 Eigenvalues --- 0.46748 0.46942 0.47538 0.47772 0.47887 Eigenvalues --- 0.48157 0.48971 0.49574 0.50258 0.52028 Eigenvalues --- 0.52429 0.53511 0.55041 0.56464 0.61267 Eigenvalues --- 0.64135 0.65574 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.28397760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43712225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 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 0.000028 0.000004 NO Predicted change in Energy=-1.852102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707126 2.595519 2 9 0 -3.549905 -0.986245 1.770202 3 9 0 -6.992732 -0.953909 -1.394682 4 8 0 -0.814903 0.232481 -1.269218 5 7 0 -2.113606 2.018082 0.699670 6 7 0 1.554232 -1.055082 0.250581 7 7 0 -1.845304 2.724887 -0.422800 8 7 0 -3.653251 3.571438 0.626071 9 7 0 8.627948 0.999014 -1.668086 10 6 0 -1.513030 -0.224058 -0.137168 11 6 0 -0.879502 -1.583706 0.285860 12 6 0 -1.361787 0.816090 1.000588 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817888 -2.562556 -0.891195 15 6 0 0.487907 -1.412395 0.896637 16 6 0 -3.943215 -0.798711 0.489565 17 6 0 -3.470735 -0.253385 -1.767726 18 6 0 2.656782 -0.986625 1.076199 19 6 0 -5.286718 -0.979865 0.211886 20 6 0 -4.810252 -0.424944 -2.099532 21 6 0 -3.197499 2.528925 1.301369 22 6 0 2.414572 -1.304198 2.384055 23 6 0 -5.696306 -0.785234 -1.097857 24 6 0 3.951399 -0.574438 0.500171 25 6 0 -2.795523 3.643939 -0.420680 26 6 0 5.149797 -0.724832 1.208847 27 6 0 3.986533 -0.017639 -0.784012 28 6 0 6.354430 -0.319843 0.656980 29 6 0 5.185959 0.388833 -1.347090 30 6 0 6.375611 0.240343 -0.625632 31 6 0 7.621255 0.659705 -1.202534 32 1 0 -1.532488 -2.000847 1.057463 33 1 0 -0.306861 1.078882 1.099841 34 1 0 -1.726898 0.428189 1.950448 35 1 0 -0.157114 -2.177660 -1.668625 36 1 0 -1.813185 -2.713647 -1.315795 37 1 0 -0.436479 -3.528707 -0.552621 38 1 0 -1.008382 1.180250 -1.368694 39 1 0 -2.756865 0.021749 -2.534260 40 1 0 -5.984100 -1.260585 0.990667 41 1 0 -5.164518 -0.283311 -3.113213 42 1 0 -3.605924 2.119123 2.213721 43 1 0 3.099179 -1.311058 3.219132 44 1 0 -2.864395 4.390469 -1.198581 45 1 0 5.151001 -1.172906 2.196285 46 1 0 3.059626 0.093951 -1.333909 47 1 0 7.278045 -0.440974 1.211321 48 1 0 5.205158 0.821683 -2.340817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602035 4.266568 6.291967 0.000000 5 N 5.072404 3.497853 6.084810 2.958297 0.000000 6 N 2.560200 5.325992 8.704466 3.095223 4.806147 7 N 5.961613 4.635453 6.401103 2.826701 1.353329 8 N 7.156755 4.700234 5.976148 4.774618 2.188342 9 N 9.349086 12.808715 15.744659 9.482304 11.046526 10 C 3.851485 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113083 6.371221 2.391856 3.829769 12 C 3.662321 2.937444 6.370067 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855175 14 C 3.921582 4.126948 6.400777 2.820486 5.019161 15 C 1.745602 4.153149 7.837111 3.015602 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249061 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245366 9.960896 4.363461 5.650366 19 C 6.540180 2.333433 2.343548 4.864215 4.392523 20 C 7.397006 4.108330 2.353686 4.133334 4.590840 21 C 5.939790 3.563765 5.814002 4.190267 1.340830 22 C 1.715963 6.004406 10.143911 5.112464 5.863369 23 C 7.495023 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619194 11.113437 5.147765 6.598882 25 C 7.097423 5.177612 6.301226 4.034962 2.088925 26 C 4.707195 8.721712 12.420622 6.529540 7.780736 27 C 4.968483 8.016240 11.036022 4.832367 6.599785 28 C 6.081088 9.988954 13.518806 7.444101 8.784950 29 C 6.286965 9.376762 12.252581 6.003403 7.754181 30 C 6.760402 10.283988 13.443596 7.219263 8.774029 31 C 8.191661 11.676520 14.704057 8.447232 10.011548 32 H 2.776255 2.367992 6.076460 3.303956 4.076457 33 H 3.337241 3.902752 7.419957 2.566504 2.075226 34 H 3.340744 2.314405 6.389766 3.352057 2.059550 35 H 4.386970 4.975543 6.949697 2.530018 5.200090 36 H 4.788838 3.939986 5.470888 3.111014 5.151855 37 H 3.828918 4.642525 7.093878 3.847499 5.928563 38 H 5.213373 4.583198 6.353563 0.972417 2.490304 39 H 6.455408 4.491476 4.493675 2.327221 3.854534 40 H 6.946829 2.570650 2.607926 5.835831 5.080852 41 H 8.349689 5.191227 2.597194 4.752422 5.398385 42 H 5.817872 3.137381 5.825338 4.845625 2.128279 43 H 2.453021 6.812871 11.102320 6.152059 6.678622 44 H 8.044403 6.180020 6.756034 4.636191 3.129738 45 H 4.441314 8.713331 12.665435 7.041081 8.074451 46 H 4.896157 7.381614 10.107008 3.877544 5.882181 47 H 6.782586 10.856066 14.515834 8.491314 9.721721 48 H 7.107836 9.839726 12.362704 6.143014 8.015002 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687300 12.755719 0.000000 10 C 3.201413 2.981320 4.423672 10.328555 0.000000 11 C 2.490732 4.472018 5.863867 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341667 1.548958 13 C 4.650867 3.361914 4.202159 11.775641 1.536027 14 C 3.033659 5.406665 6.925840 10.124828 2.553498 15 C 1.296962 4.929695 6.485444 8.868650 2.546497 16 C 5.508608 4.201117 4.381886 12.881048 2.574649 17 C 5.474173 3.649788 4.515844 12.163739 2.547977 18 C 1.379111 6.024209 7.797119 6.865034 4.409206 19 C 6.841473 5.096209 4.853260 14.179851 3.864428 20 C 6.813719 4.639373 4.973795 13.520319 3.842253 21 C 6.043857 2.199907 1.323091 12.288185 3.533517 22 C 2.313861 6.500654 7.980026 7.767282 4.790545 23 C 7.379797 5.254224 5.111418 14.446208 4.328699 24 C 2.457585 6.733438 8.662265 5.389545 5.512617 25 C 6.438303 1.321959 1.355227 11.791833 4.084920 26 C 3.735696 7.968329 9.812809 4.831762 6.815848 27 C 2.839499 6.454630 8.557810 4.833001 5.541318 28 C 4.873155 8.813169 10.737631 3.509159 7.908020 29 C 4.222190 7.466600 9.599686 3.510362 6.834911 30 C 5.068686 8.590550 10.641477 2.595248 7.917381 31 C 6.469993 9.720530 11.787132 1.159870 9.238572 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956130 2.719297 4.199479 9.354068 2.163952 34 H 3.981890 3.304716 3.917247 10.983736 2.197568 35 H 2.805752 5.332638 7.109200 9.341765 2.828503 36 H 4.067416 5.511454 6.830738 11.087164 2.770795 37 H 3.275193 6.411636 7.883464 10.193544 3.500324 38 H 3.766397 1.995259 4.085609 9.642683 1.934789 39 H 5.244089 3.549107 4.836475 11.459462 2.711752 40 H 7.577361 5.917052 5.377195 15.022872 4.726189 41 H 7.553300 5.225396 5.579002 13.927127 4.711021 42 H 6.368414 3.227688 2.152230 12.883737 3.923949 43 H 3.356289 7.348499 8.726858 7.732310 5.806788 44 H 7.160890 2.101082 2.149990 11.991511 4.924088 45 H 4.091013 8.426190 10.123696 5.633805 7.124227 46 H 2.469230 5.640061 7.810068 5.651285 4.737352 47 H 5.836282 9.794311 11.659125 3.490957 8.896543 48 H 4.854571 7.550497 9.738326 3.492778 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845167 4.491899 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405042 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831145 20 C 4.741690 4.800294 2.438388 4.687050 6.166245 21 C 4.828882 2.528658 3.455457 6.032666 5.411102 22 C 3.915542 4.546481 6.180029 4.770694 2.436423 23 C 5.074823 5.075013 2.792774 5.196204 6.528079 24 C 4.939854 5.514883 7.018398 5.351132 3.585406 25 C 5.612362 3.474526 4.081992 6.530926 6.171122 26 C 6.159709 6.694665 8.324103 6.587918 4.722651 27 C 5.222593 5.699511 7.004521 5.437881 4.124355 28 C 7.352881 7.806947 9.420984 7.672598 5.972202 29 C 6.583863 6.969012 8.272491 6.705574 5.509122 30 C 7.536222 7.927384 9.399587 7.724843 6.301897 31 C 8.916899 9.250581 10.701078 9.038752 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745297 1.089039 2.864444 4.224428 3.066534 35 H 2.166711 4.187896 3.544127 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753986 39 H 3.749007 3.882315 2.129819 3.624628 4.935217 40 H 5.163146 5.067390 3.424257 5.650334 6.474470 41 H 5.621929 5.709011 3.422469 5.387533 7.021655 42 H 4.986077 2.864566 3.751036 6.271504 5.564690 43 H 4.950588 5.417279 7.179494 5.814159 3.496140 44 H 6.467931 4.457618 4.880126 7.254463 7.021474 45 H 6.339199 6.913914 8.605731 6.862309 4.846739 46 H 4.577653 5.051758 6.142393 4.721031 3.722654 47 H 8.289022 8.733345 10.412801 8.629358 6.866488 48 H 7.050420 7.368161 8.507810 7.059148 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151536 6.832452 4.226514 4.784605 22 C 6.653275 7.278621 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140423 25 C 4.677914 4.178466 7.308242 5.290157 4.840815 26 C 9.121715 9.132131 2.510230 10.487126 10.499423 27 C 8.069261 7.525564 2.483457 9.376079 8.903927 28 C 10.310133 10.120152 3.780601 11.668336 11.500415 29 C 9.387512 8.690669 3.763104 10.676175 10.057467 30 C 10.430794 9.924650 4.269821 11.755861 11.302147 31 C 11.778249 11.143851 5.705175 13.088336 12.510933 32 H 2.753043 3.846052 4.310333 3.981413 4.815997 33 H 4.137737 4.473027 3.612486 5.461308 5.725209 34 H 2.924300 4.162971 4.688567 4.204466 5.161129 35 H 4.570978 3.833110 4.107388 5.593198 4.990930 36 H 3.385754 3.000767 5.355823 4.171958 3.851600 37 H 4.564671 4.627194 4.322441 5.532258 5.581772 38 H 3.997832 2.877102 4.909814 5.046631 4.191061 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405912 4.636700 7.082451 4.054151 5.150421 43 H 7.570228 8.315719 2.212043 8.914958 9.572486 44 H 5.562489 4.717727 8.035618 6.057851 5.271269 45 H 9.260544 9.533794 2.740514 10.626433 10.873824 46 H 7.291206 6.553965 2.671807 8.555935 7.924040 47 H 11.250137 11.155545 4.655327 12.615964 12.533513 48 H 9.712336 8.761012 4.630357 10.947207 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794160 8.841910 0.000000 24 C 7.834508 2.538386 9.781428 0.000000 25 C 2.090524 7.713345 5.337666 8.010220 0.000000 26 C 8.959511 3.032859 11.088844 1.400356 9.212471 27 C 7.902159 3.763368 9.718285 1.400137 7.715921 28 C 9.988497 4.412961 12.186725 2.421563 10.029684 29 C 9.048574 4.946553 10.948253 2.421653 8.669372 30 C 10.029725 5.208998 12.124602 2.794299 9.784486 31 C 11.260948 6.620429 13.396127 4.229676 10.863987 32 H 4.832244 4.221901 4.843604 5.693701 5.970240 33 H 3.240221 3.838551 6.111540 4.607151 3.883934 34 H 2.645196 4.510095 5.149831 5.945723 4.135850 35 H 6.341667 4.878598 5.739971 4.914660 6.512264 36 H 6.020833 5.792181 4.341071 6.411269 6.495007 37 H 6.910529 4.658433 5.957323 5.393473 7.551778 38 H 3.706803 5.654398 5.090492 5.583100 3.187847 39 H 4.603492 7.258907 3.369686 7.386746 4.193921 40 H 4.714028 8.513584 2.161183 9.971234 6.017746 41 H 5.591634 9.418321 2.143918 9.810262 5.318380 42 H 1.080340 6.927807 4.875605 8.203941 3.149901 43 H 7.620462 1.079855 9.811902 2.943066 8.517496 44 H 3.134653 8.551725 5.900658 8.601808 1.080361 45 H 9.176158 2.746004 11.343091 2.161946 9.653897 46 H 7.212864 4.024198 8.803126 2.146125 6.907907 47 H 10.888775 5.076793 13.182738 3.404427 10.992120 48 H 9.315839 5.884824 11.089141 3.404744 8.698446 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748076 4.815027 6.820950 6.052661 6.952398 34 H 7.012015 6.349750 8.218301 7.659171 8.504242 35 H 6.209176 4.755843 7.159618 5.936220 7.043513 36 H 7.668919 6.417786 8.736823 7.656003 8.732626 37 H 6.493917 5.651917 7.607653 6.898558 7.785604 38 H 6.942350 5.169716 7.782329 6.244731 7.480569 39 H 8.779723 6.966946 9.660042 8.039439 9.332351 40 H 11.148914 10.203328 12.378839 11.530650 12.554985 41 H 11.191972 9.446560 12.120308 10.521566 11.816804 42 H 9.260696 8.437864 10.372109 9.642120 10.546221 43 H 2.930860 4.299476 4.259553 5.300440 5.284323 44 H 9.807613 8.157113 10.517456 8.991292 10.145419 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266297 3.314919 0.000000 34 H 9.868275 2.595272 1.778606 0.000000 35 H 8.292823 3.058508 4.276902 4.727828 0.000000 36 H 10.020030 2.493838 4.742108 4.532871 1.776047 37 H 9.104519 2.475472 4.896663 4.856703 1.774496 38 H 8.646919 4.034885 2.568282 3.478299 3.477093 39 H 10.482646 4.300055 4.508519 4.619376 3.513606 40 H 13.914141 4.513236 6.141341 4.679413 6.470442 41 H 12.962097 5.791037 6.572840 6.161504 5.545222 42 H 11.825830 4.755021 3.634095 2.541517 6.740122 43 H 6.624516 5.157611 4.669509 5.284464 5.936718 44 H 11.129576 6.907433 4.773922 5.187479 7.119735 45 H 4.583949 6.830184 6.005080 7.066076 6.642525 46 H 4.598456 5.585190 4.269246 5.814596 3.952172 47 H 2.675067 8.948875 7.736484 9.076935 8.160378 48 H 2.675714 8.056727 6.502817 8.162303 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139679 4.681541 2.399555 0.000000 40 H 4.982738 6.188878 6.023456 4.948185 0.000000 41 H 4.513167 6.280412 4.739075 2.495003 4.297512 42 H 6.247164 7.042444 4.523538 5.259582 4.309757 43 H 6.831115 5.625386 6.642802 8.316920 9.352783 44 H 7.182426 8.308152 3.712038 4.569607 6.816140 45 H 7.950375 6.657793 7.495626 9.291910 11.200520 46 H 5.623808 5.094782 4.210694 5.939497 9.435433 47 H 9.705762 8.494673 8.828913 10.721143 13.289279 48 H 7.925047 7.345176 6.299340 8.004445 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047903 0.000000 43 H 10.461527 7.598381 0.000000 44 H 5.549829 4.165655 9.358836 0.000000 45 H 11.635810 9.355292 2.296797 10.330673 0.000000 46 H 8.422873 7.817708 4.765060 7.319317 4.294304 47 H 13.173604 11.225849 4.717126 11.489976 2.455646 48 H 10.456950 10.003117 6.316389 8.897113 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190371261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769041516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1626 979. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000488 -0.000003033 -0.000001939 2 9 0.000000322 -0.000002008 -0.000000375 3 9 -0.000000257 0.000001666 0.000000237 4 8 -0.000000236 0.000001438 0.000000546 5 7 0.000000338 -0.000000783 0.000002920 6 7 0.000000094 -0.000000295 -0.000001424 7 7 -0.000000178 0.000000573 0.000003712 8 7 0.000000261 -0.000000574 0.000004829 9 7 -0.000000250 0.000001769 -0.000000263 10 6 -0.000000049 0.000000120 0.000000054 11 6 0.000000004 -0.000000313 -0.000001592 12 6 0.000000157 -0.000001188 0.000001327 13 6 -0.000000072 0.000000520 0.000000215 14 6 -0.000000196 0.000001068 -0.000002608 15 6 0.000000116 -0.000001095 -0.000001618 16 6 0.000000084 -0.000000515 -0.000000240 17 6 -0.000000271 0.000002020 0.000000450 18 6 0.000000264 -0.000001380 -0.000001465 19 6 0.000000031 -0.000000202 -0.000000086 20 6 -0.000000367 0.000002459 0.000000455 21 6 0.000000183 -0.000001636 0.000003494 22 6 0.000000336 -0.000002715 -0.000001873 23 6 -0.000000213 0.000001301 0.000000248 24 6 0.000000020 -0.000000627 -0.000001291 25 6 -0.000000030 0.000000541 0.000004483 26 6 0.000000134 -0.000001506 -0.000001648 27 6 -0.000000125 0.000000760 -0.000000476 28 6 0.000000195 -0.000000817 -0.000001470 29 6 -0.000000259 0.000001460 -0.000000401 30 6 -0.000000124 0.000000551 -0.000000625 31 6 -0.000000173 0.000001215 -0.000000521 32 1 0.000000130 -0.000001206 -0.000001918 33 1 0.000000211 -0.000001287 0.000001366 34 1 0.000000385 -0.000002231 0.000000925 35 1 -0.000000314 0.000001887 -0.000002378 36 1 -0.000000272 0.000001501 -0.000002683 37 1 -0.000000126 0.000000599 -0.000003857 38 1 -0.000000195 0.000001508 0.000001627 39 1 -0.000000461 0.000002905 0.000000596 40 1 0.000000159 -0.000001063 -0.000000292 41 1 -0.000000535 0.000003606 0.000000689 42 1 0.000000455 -0.000002542 0.000003187 43 1 0.000000529 -0.000003736 -0.000001935 44 1 -0.000000153 0.000001408 0.000005639 45 1 0.000000383 -0.000002641 -0.000002147 46 1 -0.000000245 0.000001470 -0.000000330 47 1 0.000000206 -0.000001536 -0.000001696 48 1 -0.000000386 0.000002586 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000037 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= -2.50D-11 DEPred=-1.85D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00240 0.00301 0.00416 0.00467 0.00620 Eigenvalues --- 0.00850 0.01022 0.01206 0.01498 0.01563 Eigenvalues --- 0.01742 0.01868 0.01954 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02209 Eigenvalues --- 0.02212 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02352 0.02481 Eigenvalues --- 0.02530 0.02725 0.02872 0.03868 0.03917 Eigenvalues --- 0.04976 0.05169 0.05342 0.05611 0.05621 Eigenvalues --- 0.05697 0.06007 0.06474 0.06729 0.06837 Eigenvalues --- 0.07859 0.08344 0.08596 0.09344 0.12457 Eigenvalues --- 0.14543 0.15061 0.15408 0.15931 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16039 0.16105 0.16190 0.16385 0.17099 Eigenvalues --- 0.17624 0.19419 0.20880 0.21981 0.22203 Eigenvalues --- 0.22813 0.23270 0.23308 0.24055 0.24105 Eigenvalues --- 0.24331 0.24760 0.24853 0.25009 0.25197 Eigenvalues --- 0.25552 0.25945 0.26385 0.26849 0.27554 Eigenvalues --- 0.28862 0.29394 0.29871 0.30874 0.32149 Eigenvalues --- 0.32700 0.32868 0.33903 0.34514 0.34548 Eigenvalues --- 0.34628 0.34677 0.34723 0.34887 0.35091 Eigenvalues --- 0.35486 0.35495 0.35509 0.35642 0.35697 Eigenvalues --- 0.35720 0.35833 0.36019 0.36074 0.36309 Eigenvalues --- 0.36472 0.40299 0.41517 0.42081 0.42711 Eigenvalues --- 0.43098 0.43502 0.44584 0.45974 0.46532 Eigenvalues --- 0.46756 0.46956 0.47548 0.47771 0.47908 Eigenvalues --- 0.48170 0.49090 0.49689 0.50259 0.52043 Eigenvalues --- 0.52420 0.53507 0.55063 0.56479 0.61337 Eigenvalues --- 0.63951 0.65719 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.07007278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39845353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.137095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707125 2.595524 2 9 0 -3.549904 -0.986232 1.770207 3 9 0 -6.992731 -0.953913 -1.394678 4 8 0 -0.814900 0.232474 -1.269219 5 7 0 -2.113598 2.018086 0.699664 6 7 0 1.554230 -1.055083 0.250584 7 7 0 -1.845291 2.724889 -0.422806 8 7 0 -3.653252 3.571433 0.626047 9 7 0 8.627942 0.999026 -1.668082 10 6 0 -1.513029 -0.224059 -0.137166 11 6 0 -0.879504 -1.583707 0.285866 12 6 0 -1.361782 0.816093 1.000585 13 6 0 -2.998513 -0.432734 -0.467575 14 6 0 -0.817892 -2.562561 -0.891184 15 6 0 0.487906 -1.412396 0.896641 16 6 0 -3.943214 -0.798705 0.489568 17 6 0 -3.470733 -0.253393 -1.767725 18 6 0 2.656780 -0.986626 1.076201 19 6 0 -5.286717 -0.979861 0.211890 20 6 0 -4.810250 -0.424953 -2.099531 21 6 0 -3.197500 2.528923 1.301350 22 6 0 2.414572 -1.304196 2.384058 23 6 0 -5.696304 -0.785237 -1.097854 24 6 0 3.951397 -0.574437 0.500173 25 6 0 -2.795516 3.643935 -0.420698 26 6 0 5.149800 -0.724872 1.208830 27 6 0 3.986523 -0.017596 -0.783992 28 6 0 6.354433 -0.319880 0.656963 29 6 0 5.185948 0.388881 -1.347070 30 6 0 6.375606 0.240350 -0.625630 31 6 0 7.621250 0.659715 -1.202532 32 1 0 -1.532491 -2.000842 1.057471 33 1 0 -0.306854 1.078883 1.099834 34 1 0 -1.726890 0.428197 1.950448 35 1 0 -0.157120 -2.177669 -1.668618 36 1 0 -1.813190 -2.713655 -1.315782 37 1 0 -0.436482 -3.528711 -0.552607 38 1 0 -1.008377 1.180242 -1.368699 39 1 0 -2.756863 0.021736 -2.534261 40 1 0 -5.984099 -1.260574 0.990673 41 1 0 -5.164515 -0.283327 -3.113213 42 1 0 -3.605929 2.119120 2.213700 43 1 0 3.099179 -1.311051 3.219134 44 1 0 -2.864385 4.390463 -1.198601 45 1 0 5.151009 -1.172982 2.196251 46 1 0 3.059611 0.094025 -1.333875 47 1 0 7.278053 -0.441042 1.211289 48 1 0 5.205142 0.821764 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602036 4.266567 6.291967 0.000000 5 N 5.072406 3.497851 6.084817 2.958298 0.000000 6 N 2.560201 5.325991 8.704462 3.095219 4.806142 7 N 5.961614 4.635454 6.401114 2.826704 1.353329 8 N 7.156759 4.700222 5.976136 4.774612 2.188342 9 N 9.349085 12.808709 15.744654 9.482297 11.046510 10 C 3.851486 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113083 6.371218 2.391856 3.829769 12 C 3.662323 2.937443 6.370070 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126949 6.400773 2.820486 5.019161 15 C 1.745602 4.153149 7.837109 3.015601 4.309853 16 C 5.232678 1.352736 3.588039 3.734034 3.365405 17 C 6.249061 3.613901 3.610313 2.745546 3.617934 18 C 2.534771 6.245365 9.960893 4.363458 5.650361 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397006 4.108330 2.353686 4.133334 4.590846 21 C 5.939794 3.563752 5.813991 4.190261 1.340830 22 C 1.715963 6.004406 10.143909 5.112462 5.863366 23 C 7.495023 3.587925 1.340626 4.989309 4.891368 24 C 3.982236 7.619191 11.113433 5.147760 6.598873 25 C 7.097426 5.177607 6.301227 4.034959 2.088925 26 C 4.707195 8.721715 12.420619 6.529540 7.780746 27 C 4.968480 8.016228 11.036016 4.832354 6.599750 28 C 6.081089 9.988955 13.518802 7.444099 8.784956 29 C 6.286963 9.376751 12.252575 6.003391 7.754147 30 C 6.760401 10.283982 13.443591 7.219256 8.774015 31 C 8.191659 11.676514 14.704052 8.447225 10.011532 32 H 2.776256 2.367992 6.076456 3.303955 4.076456 33 H 3.337245 3.902752 7.419959 2.566501 2.075225 34 H 3.340744 2.314406 6.389772 3.352057 2.059551 35 H 4.386970 4.975542 6.949691 2.530016 5.200089 36 H 4.788836 3.939986 5.470883 3.111016 5.151857 37 H 3.828914 4.642528 7.093875 3.847498 5.928563 38 H 5.213374 4.583197 6.353565 0.972417 2.490305 39 H 6.455409 4.491476 4.493675 2.327222 3.854540 40 H 6.946830 2.570651 2.607926 5.835831 5.080855 41 H 8.349688 5.191226 2.597195 4.752422 5.398391 42 H 5.817876 3.137361 5.825320 4.845617 2.128278 43 H 2.453021 6.812871 11.102318 6.152057 6.678617 44 H 8.044406 6.180017 6.756038 4.636190 3.129739 45 H 4.441316 8.713339 12.665432 7.041084 8.074478 46 H 4.896153 7.381597 10.107000 3.877523 5.882124 47 H 6.782588 10.856071 14.515832 8.491315 9.721737 48 H 7.107832 9.839711 12.362696 6.142998 8.014952 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687279 12.755706 0.000000 10 C 3.201410 2.981323 4.423665 10.328549 0.000000 11 C 2.490732 4.472020 5.863861 10.043901 1.558509 12 C 3.544986 2.429676 3.603195 10.341655 1.548958 13 C 4.650864 3.361920 4.202147 11.775636 1.536026 14 C 3.033659 5.406668 6.925831 10.124834 2.553497 15 C 1.296962 4.929694 6.485442 8.868650 2.546496 16 C 5.508606 4.201122 4.381873 12.881043 2.574649 17 C 5.474170 3.649799 4.515833 12.163734 2.547977 18 C 1.379111 6.024203 7.797118 6.865033 4.409204 19 C 6.841470 5.096216 4.853247 14.179846 3.864427 20 C 6.813715 4.639385 4.973783 13.520314 3.842252 21 C 6.043853 2.199906 1.323092 12.288173 3.533509 22 C 2.313861 6.500650 7.980028 7.767280 4.790544 23 C 7.379793 5.254234 5.111405 14.446203 4.328699 24 C 2.457585 6.733427 8.662260 5.389544 5.512614 25 C 6.438298 1.321959 1.355227 11.791815 4.084917 26 C 3.735693 7.968337 9.812828 4.831761 6.815850 27 C 2.839503 6.454590 8.557774 4.833002 5.541306 28 C 4.873152 8.813172 10.737645 3.509158 7.908020 29 C 4.222192 7.466561 9.599650 3.510363 6.834899 30 C 5.068685 8.590532 10.641466 2.595248 7.917375 31 C 6.469993 9.720510 11.787119 1.159870 9.238566 32 H 3.327668 4.962016 5.977793 10.939024 2.141143 33 H 2.956124 2.719294 4.199483 9.354053 2.163951 34 H 3.981885 3.304716 3.917249 10.983722 2.197569 35 H 2.805753 5.332640 7.109191 9.341772 2.828502 36 H 4.067416 5.511460 6.830728 11.087170 2.770797 37 H 3.275192 6.411639 7.883456 10.193550 3.500324 38 H 3.766393 1.995263 4.085604 9.642672 1.934789 39 H 5.244085 3.549119 4.836466 11.459457 2.711753 40 H 7.577359 5.917058 5.377183 15.022867 4.726189 41 H 7.553296 5.225409 5.578992 13.927121 4.711021 42 H 6.368410 3.227688 2.152230 12.883728 3.923939 43 H 3.356289 7.348492 8.726859 7.732306 5.806786 44 H 7.160885 2.101082 2.149991 11.991491 4.924087 45 H 4.091007 8.426214 10.123736 5.633805 7.124232 46 H 2.469237 5.639997 7.810006 5.651286 4.737333 47 H 5.836278 9.794325 11.659154 3.490956 8.896546 48 H 4.854575 7.550439 9.738270 3.492779 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169234 3.087476 1.393743 3.845166 4.491898 17 C 3.563908 3.640744 1.394828 3.624658 4.910495 18 C 3.672389 4.405038 5.888326 4.292729 2.217552 19 C 4.449003 4.387779 2.448857 4.867454 5.831144 20 C 4.741687 4.800297 2.438388 4.687046 6.166243 21 C 4.828876 2.528658 3.455445 6.032658 5.411100 22 C 3.915542 4.546479 6.180027 4.770693 2.436423 23 C 5.074820 5.075016 2.792775 5.196201 6.528077 24 C 4.939853 5.514875 7.018394 5.351133 3.585405 25 C 5.612359 3.474526 4.081989 6.530923 6.171121 26 C 6.159705 6.694672 8.324102 6.587907 4.722649 27 C 5.222596 5.699483 7.004511 5.437899 4.124357 28 C 7.352878 7.806951 9.420982 7.672589 5.972200 29 C 6.583865 6.968985 8.272482 6.705590 5.509123 30 C 7.536221 7.927372 9.399581 7.724846 6.301896 31 C 8.916898 9.250569 10.701072 9.038756 7.719117 32 H 1.093512 2.822676 2.633239 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864448 4.224428 3.066531 35 H 2.166711 4.187895 3.544124 1.090489 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423016 2.715576 3.777947 3.753985 39 H 3.749005 3.882318 2.129819 3.624625 4.935216 40 H 5.163145 5.067393 3.424257 5.650332 6.474469 41 H 5.621926 5.709014 3.422468 5.387528 7.021652 42 H 4.986068 2.864564 3.751020 6.271491 5.564687 43 H 4.950588 5.417276 7.179492 5.814159 3.496140 44 H 6.467929 4.457618 4.880125 7.254460 7.021473 45 H 6.339191 6.913934 8.605733 6.862286 4.846734 46 H 4.577660 5.051712 6.142378 4.721065 3.722657 47 H 8.289018 8.733357 10.412802 8.629343 6.866486 48 H 7.050424 7.368124 8.507798 7.059174 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794996 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505452 4.151525 6.832451 4.226501 4.784594 22 C 6.653274 7.278619 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897803 7.767524 1.475717 9.251498 9.140419 25 C 4.677911 4.178465 7.308238 5.290155 4.840815 26 C 9.121716 9.132128 2.510230 10.487125 10.499420 27 C 8.069251 7.525556 2.483456 9.376071 8.903921 28 C 10.310132 10.120149 3.780601 11.668335 11.500411 29 C 9.387502 8.690661 3.763104 10.676166 10.057460 30 C 10.430789 9.924644 4.269820 11.755855 11.302141 31 C 11.778243 11.143845 5.705175 13.088331 12.510927 32 H 2.753041 3.846049 4.310334 3.981410 4.815994 33 H 4.137738 4.473028 3.612481 5.461310 5.725210 34 H 2.924304 4.162976 4.688561 4.204471 5.161134 35 H 4.570975 3.833104 4.107389 5.593194 4.990924 36 H 3.385753 3.000765 5.355823 4.171956 3.851596 37 H 4.564672 4.627191 4.322440 5.532257 5.581768 38 H 3.997832 2.877104 4.909810 5.046632 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405892 4.636685 7.082450 4.054130 5.150404 43 H 7.570227 8.315717 2.212042 8.914957 9.572484 44 H 5.562487 4.717729 8.035614 6.057851 5.271271 45 H 9.260547 9.533791 2.740514 10.626434 10.873821 46 H 7.291191 6.553954 2.671806 8.555923 7.924032 47 H 11.250139 11.155542 4.655327 12.615964 12.533509 48 H 9.712324 8.761002 4.630356 10.947196 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794148 8.841908 0.000000 24 C 7.834504 2.538386 9.781424 0.000000 25 C 2.090525 7.713344 5.337666 8.010212 0.000000 26 C 8.959529 3.032861 11.088842 1.400356 9.212485 27 C 7.902126 3.763364 9.718278 1.400137 7.715882 28 C 9.988510 4.412962 12.186723 2.421563 10.029693 29 C 9.048542 4.946549 10.948245 2.421653 8.669332 30 C 10.029715 5.208996 12.124597 2.794298 9.784471 31 C 11.260938 6.620428 13.396122 4.229675 10.863970 32 H 4.832236 4.221901 4.843600 5.693701 5.970237 33 H 3.240226 3.838549 6.111542 4.607142 3.883935 34 H 2.645198 4.510090 5.149837 5.945714 4.135851 35 H 6.341658 4.878599 5.739965 4.914663 6.512259 36 H 6.020824 5.792180 4.341067 6.411271 6.495005 37 H 6.910522 4.658431 5.957321 5.393474 7.551774 38 H 3.706800 5.654396 5.090494 5.583094 3.187845 39 H 4.603484 7.258905 3.369686 7.386742 4.193921 40 H 4.714016 8.513584 2.161183 9.971231 6.017744 41 H 5.591624 9.418318 2.143918 9.810257 5.318381 42 H 1.080340 6.927810 4.875587 8.203938 3.149902 43 H 7.620464 1.079855 9.811901 2.943064 8.517494 44 H 3.134654 8.551724 5.900660 8.601799 1.080361 45 H 9.176195 2.746011 11.343089 2.161945 9.653930 46 H 7.212807 4.024192 8.803117 2.146125 6.907841 47 H 10.888802 5.076797 13.182737 3.404427 10.992143 48 H 9.315789 5.884819 11.089132 3.404744 8.698385 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804706 6.146850 8.074008 7.525291 8.390099 33 H 5.748085 4.814992 6.820954 6.052629 6.952384 34 H 7.012020 6.349723 8.218303 7.659145 8.504229 35 H 6.209165 4.755865 7.159611 5.936240 7.043518 36 H 7.668908 6.417803 8.736815 7.656019 8.732630 37 H 6.493899 5.651942 7.607640 6.898581 7.785609 38 H 6.942353 5.169693 7.782329 6.244709 7.480559 39 H 8.779720 6.966939 9.660038 8.039432 9.332345 40 H 11.148914 10.203320 12.378839 11.530642 12.554980 41 H 11.191967 9.446554 12.120303 10.521560 11.816798 42 H 9.260716 8.437834 10.372125 9.642091 10.546214 43 H 2.930866 4.299468 4.259556 5.300433 5.284319 44 H 9.807627 8.157072 10.517465 8.991250 10.145402 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266282 3.314919 0.000000 34 H 9.868262 2.595271 1.778606 0.000000 35 H 8.292829 3.058508 4.276900 4.727828 0.000000 36 H 10.020035 2.493837 4.742108 4.532873 1.776047 37 H 9.104524 2.475474 4.896661 4.856703 1.774496 38 H 8.646908 4.034885 2.568280 3.478300 3.477090 39 H 10.482640 4.300052 4.508520 4.619380 3.513600 40 H 13.914136 4.513234 6.141343 4.679418 6.470439 41 H 12.962091 5.791033 6.572842 6.161509 5.545214 42 H 11.825821 4.755009 3.634101 2.541518 6.740110 43 H 6.624513 5.157613 4.669505 5.284458 5.936719 44 H 11.129557 6.907430 4.773922 5.187481 7.119730 45 H 4.583950 6.830178 6.005106 7.066094 6.642502 46 H 4.598456 5.585195 4.269189 5.814554 3.952215 47 H 2.675066 8.948872 7.736498 9.076945 8.160363 48 H 2.675715 8.056732 6.502773 8.162268 6.180797 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139677 4.681538 2.399558 0.000000 40 H 4.982736 6.188878 6.023457 4.948185 0.000000 41 H 4.513162 6.280407 4.739077 2.495002 4.297511 42 H 6.247149 7.042432 4.523533 5.259570 4.309736 43 H 6.831115 5.625385 6.642799 8.316917 9.352783 44 H 7.182425 8.308149 3.712037 4.569609 6.816140 45 H 7.950353 6.657758 7.495637 9.291907 11.200523 46 H 5.623840 5.094827 4.210654 5.939489 9.435420 47 H 9.705748 8.494650 8.828920 10.721140 13.289281 48 H 7.925074 7.345211 6.299308 8.004437 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047888 0.000000 43 H 10.461524 7.598385 0.000000 44 H 5.549833 4.165656 9.358833 0.000000 45 H 11.635804 9.355331 2.296814 10.330706 0.000000 46 H 8.422867 7.817655 4.765049 7.319250 4.294303 47 H 13.173598 11.225878 4.717133 11.489998 2.455647 48 H 10.456944 10.003071 6.316380 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197639700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776309495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1464. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2407 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000320 -0.000002940 -0.000002075 2 9 0.000000281 -0.000002011 -0.000000359 3 9 -0.000000327 0.000001673 0.000000217 4 8 -0.000000288 0.000001449 0.000000442 5 7 -0.000000272 -0.000000767 0.000002646 6 7 -0.000000287 -0.000000494 -0.000001208 7 7 0.000000175 0.000000340 0.000003204 8 7 0.000000168 -0.000000896 0.000004871 9 7 -0.000000315 0.000001733 -0.000000283 10 6 0.000000072 0.000000142 0.000000284 11 6 0.000000144 -0.000000363 -0.000001477 12 6 0.000000303 -0.000001190 0.000001110 13 6 -0.000000059 0.000000613 0.000000051 14 6 -0.000000194 0.000000946 -0.000002755 15 6 0.000000377 -0.000000948 -0.000001683 16 6 0.000000165 -0.000000524 0.000000057 17 6 -0.000000410 0.000002119 0.000000307 18 6 0.000000015 -0.000001118 -0.000001550 19 6 -0.000000204 -0.000000184 -0.000000270 20 6 -0.000000398 0.000002405 0.000000500 21 6 0.000000380 -0.000001241 0.000003649 22 6 0.000000496 -0.000002965 -0.000001632 23 6 0.000000024 0.000001327 0.000000286 24 6 0.000000235 -0.000000721 -0.000001187 25 6 0.000000035 0.000000424 0.000005138 26 6 0.000000416 -0.000001381 -0.000001608 27 6 -0.000000122 0.000000882 -0.000000904 28 6 -0.000000066 -0.000000794 -0.000001539 29 6 0.000000105 0.000001320 -0.000000170 30 6 0.000000038 0.000000686 -0.000000925 31 6 -0.000000487 0.000001151 -0.000000298 32 1 0.000000206 -0.000001270 -0.000001884 33 1 0.000000223 -0.000001248 0.000001426 34 1 0.000000285 -0.000002233 0.000000867 35 1 -0.000000341 0.000001866 -0.000002315 36 1 -0.000000285 0.000001492 -0.000002694 37 1 -0.000000156 0.000000621 -0.000003876 38 1 -0.000000193 0.000001653 0.000001648 39 1 -0.000000402 0.000002921 0.000000641 40 1 0.000000216 -0.000001085 -0.000000260 41 1 -0.000000546 0.000003615 0.000000713 42 1 0.000000364 -0.000002440 0.000003124 43 1 0.000000618 -0.000003777 -0.000001926 44 1 -0.000000143 0.000001370 0.000005612 45 1 0.000000338 -0.000002575 -0.000002070 46 1 -0.000000250 0.000001392 -0.000000342 47 1 0.000000176 -0.000001476 -0.000001629 48 1 -0.000000431 0.000002504 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000100 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= -3.64D-12 DEPred=-1.14D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00259 0.00295 0.00395 0.00578 0.00619 Eigenvalues --- 0.00859 0.01025 0.01221 0.01490 0.01586 Eigenvalues --- 0.01740 0.01866 0.01950 0.02094 0.02104 Eigenvalues --- 0.02152 0.02171 0.02192 0.02202 0.02208 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02322 0.02356 0.02480 Eigenvalues --- 0.02528 0.02726 0.02908 0.03793 0.03927 Eigenvalues --- 0.04979 0.05146 0.05299 0.05559 0.05620 Eigenvalues --- 0.05693 0.05960 0.06464 0.06727 0.06830 Eigenvalues --- 0.07876 0.08500 0.08610 0.09332 0.12452 Eigenvalues --- 0.14403 0.15254 0.15366 0.15934 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16039 0.16093 0.16188 0.16385 0.17104 Eigenvalues --- 0.17744 0.19468 0.20407 0.21981 0.22075 Eigenvalues --- 0.22823 0.23165 0.23310 0.24004 0.24091 Eigenvalues --- 0.24376 0.24753 0.24849 0.25003 0.25181 Eigenvalues --- 0.25491 0.25946 0.26388 0.26849 0.27384 Eigenvalues --- 0.28845 0.29352 0.29792 0.30962 0.32151 Eigenvalues --- 0.32708 0.32859 0.33674 0.34511 0.34544 Eigenvalues --- 0.34629 0.34680 0.34743 0.34902 0.35088 Eigenvalues --- 0.35484 0.35493 0.35510 0.35643 0.35711 Eigenvalues --- 0.35741 0.35804 0.36019 0.36090 0.36316 Eigenvalues --- 0.36379 0.40052 0.41480 0.42094 0.42731 Eigenvalues --- 0.43090 0.43545 0.44569 0.46014 0.46477 Eigenvalues --- 0.46746 0.46936 0.47553 0.47754 0.47877 Eigenvalues --- 0.48153 0.48923 0.49582 0.50229 0.52074 Eigenvalues --- 0.52447 0.53529 0.54979 0.56448 0.61184 Eigenvalues --- 0.64292 0.65315 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.89967048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58924139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53341 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58417 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 -0.00000 2.12457 A51 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09488 A78 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09435 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00001 0.00001 3.12243 D5 -2.84003 0.00000 0.00000 -0.00002 -0.00002 -2.84005 D6 -0.75446 0.00000 0.00000 -0.00002 -0.00002 -0.75448 D7 1.35949 -0.00000 0.00000 -0.00002 -0.00002 1.35948 D8 3.03699 0.00000 0.00000 -0.00000 -0.00000 3.03699 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-7.798897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707122 2.595516 2 9 0 -3.549911 -0.986239 1.770194 3 9 0 -6.992722 -0.953912 -1.394708 4 8 0 -0.814898 0.232505 -1.269208 5 7 0 -2.113613 2.018083 0.699699 6 7 0 1.554233 -1.055076 0.250579 7 7 0 -1.845324 2.724899 -0.422767 8 7 0 -3.653282 3.571419 0.626113 9 7 0 8.627956 0.998975 -1.668102 10 6 0 -1.513028 -0.224046 -0.137165 11 6 0 -0.879501 -1.583696 0.285854 12 6 0 -1.361787 0.816092 1.000601 13 6 0 -2.998511 -0.432721 -0.467581 14 6 0 -0.817883 -2.562540 -0.891205 15 6 0 0.487908 -1.412389 0.896633 16 6 0 -3.943216 -0.798704 0.489555 17 6 0 -3.470725 -0.253374 -1.767732 18 6 0 2.656783 -0.986622 1.076197 19 6 0 -5.286716 -0.979863 0.211869 20 6 0 -4.810240 -0.424937 -2.099546 21 6 0 -3.197513 2.528907 1.301402 22 6 0 2.414572 -1.304197 2.384052 23 6 0 -5.696298 -0.785232 -1.097876 24 6 0 3.951402 -0.574438 0.500169 25 6 0 -2.795556 3.643937 -0.420639 26 6 0 5.149792 -0.724771 1.208872 27 6 0 3.986545 -0.017710 -0.784045 28 6 0 6.354427 -0.319792 0.657001 29 6 0 5.185973 0.388753 -1.347127 30 6 0 6.375616 0.240324 -0.625643 31 6 0 7.621261 0.659676 -1.202549 32 1 0 -1.532489 -2.000840 1.057453 33 1 0 -0.306861 1.078888 1.099850 34 1 0 -1.726889 0.428181 1.950460 35 1 0 -0.157105 -2.177641 -1.668631 36 1 0 -1.813178 -2.713627 -1.315811 37 1 0 -0.436477 -3.528693 -0.552634 38 1 0 -1.008393 1.180270 -1.368684 39 1 0 -2.756853 0.021763 -2.534263 40 1 0 -5.984102 -1.260585 0.990645 41 1 0 -5.164501 -0.283306 -3.113229 42 1 0 -3.605928 2.119091 2.213752 43 1 0 3.099177 -1.311063 3.219131 44 1 0 -2.864439 4.390471 -1.198535 45 1 0 5.150990 -1.172787 2.196335 46 1 0 3.059645 0.093834 -1.333962 47 1 0 7.278035 -0.440873 1.211362 48 1 0 5.205179 0.821547 -2.340878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447082 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602031 4.266567 6.291966 0.000000 5 N 5.072394 3.497836 6.084817 2.958301 0.000000 6 N 2.560201 5.325998 8.704461 3.095222 4.806154 7 N 5.961609 4.635433 6.401096 2.826707 1.353328 8 N 7.156744 4.700197 5.976136 4.774621 2.188343 9 N 9.349088 12.808723 15.744653 9.482304 11.046555 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835115 3.113087 6.371216 2.391857 3.829767 12 C 3.662312 2.937440 6.370074 2.406595 1.449333 13 C 5.013321 2.370244 4.133392 2.419359 2.855175 14 C 3.921583 4.126953 6.400768 2.820491 5.019163 15 C 1.745602 4.153154 7.837108 3.015601 4.309853 16 C 5.232681 1.352736 3.588039 3.734034 3.365397 17 C 6.249058 3.613901 3.610313 2.745546 3.617939 18 C 2.534772 6.245372 9.960893 4.363458 5.650370 19 C 6.540182 2.333433 2.343548 4.864214 4.392520 20 C 7.397004 4.108330 2.353686 4.133334 4.590852 21 C 5.939775 3.563734 5.814004 4.190269 1.340831 22 C 1.715962 6.004412 10.143909 5.112459 5.863365 23 C 7.495024 3.587925 1.340625 4.989309 4.891368 24 C 3.982238 7.619202 11.113433 5.147763 6.598893 25 C 7.097416 5.177580 6.301208 4.034965 2.088924 26 C 4.707195 8.721713 12.420619 6.529532 7.780717 27 C 4.968486 8.016256 11.036018 4.832375 6.599840 28 C 6.081089 9.988956 13.518801 7.444094 8.784941 29 C 6.286968 9.376777 12.252576 6.003410 7.754236 30 C 6.760404 10.283996 13.443590 7.219261 8.774052 31 C 8.191662 11.676528 14.704050 8.447230 10.011573 32 H 2.776259 2.367996 6.076454 3.303955 4.076449 33 H 3.337238 3.902753 7.419962 2.566497 2.075226 34 H 3.340726 2.314409 6.389783 3.352057 2.059551 35 H 4.386969 4.975549 6.949691 2.530026 5.200097 36 H 4.788841 3.939992 5.470877 3.111017 5.151856 37 H 3.828920 4.642528 7.093865 3.847504 5.928562 38 H 5.213375 4.583190 6.353551 0.972417 2.490311 39 H 6.455404 4.491476 4.493675 2.327223 3.854551 40 H 6.946835 2.570652 2.607924 5.835831 5.080846 41 H 8.349686 5.191227 2.597195 4.752422 5.398400 42 H 5.817849 3.137348 5.825350 4.845624 2.128277 43 H 2.453019 6.812877 11.102319 6.152055 6.678618 44 H 8.044398 6.179987 6.756008 4.636194 3.129738 45 H 4.441313 8.713327 12.665434 7.041069 8.074406 46 H 4.896162 7.381637 10.107005 3.877565 5.882271 47 H 6.782586 10.856064 14.515830 8.491304 9.721694 48 H 7.107840 9.839746 12.362698 6.143027 8.015082 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975937 2.255095 0.000000 9 N 7.611703 10.687342 12.755771 0.000000 10 C 3.201414 2.981319 4.423666 10.328558 0.000000 11 C 2.490732 4.472019 5.863859 10.043897 1.558509 12 C 3.544994 2.429677 3.603195 10.341682 1.548958 13 C 4.650866 3.361906 4.202146 11.775642 1.536027 14 C 3.033653 5.406670 6.925835 10.124813 2.553500 15 C 1.296962 4.929700 6.485443 8.868649 2.546496 16 C 5.508610 4.201103 4.381859 12.881052 2.574650 17 C 5.474168 3.649791 4.515846 12.163733 2.547977 18 C 1.379111 6.024222 7.797129 6.865033 4.409206 19 C 6.841472 5.096195 4.853233 14.179851 3.864428 20 C 6.813713 4.639374 4.973795 13.520311 3.842253 21 C 6.043861 2.199907 1.323091 12.288221 3.533513 22 C 2.313861 6.500658 7.980026 7.767284 4.790543 23 C 7.379793 5.254217 5.111405 14.446204 4.328700 24 C 2.457585 6.733459 8.662286 5.389544 5.512619 25 C 6.438317 1.321959 1.355228 11.791888 4.084914 26 C 3.735702 7.968319 9.812795 4.831760 6.815843 27 C 2.839492 6.454698 8.557882 4.833001 5.541330 28 C 4.873159 8.813169 10.737630 3.509157 7.908016 29 C 4.222184 7.466670 9.599763 3.510363 6.834921 30 C 5.068684 8.590584 10.641517 2.595247 7.917384 31 C 6.469991 9.720568 11.787178 1.159870 9.238574 32 H 3.327667 4.962008 5.977782 10.939021 2.141142 33 H 2.956136 2.719298 4.199484 9.354085 2.163950 34 H 3.981886 3.304716 3.917247 10.983743 2.197570 35 H 2.805743 5.332651 7.109205 9.341744 2.828507 36 H 4.067410 5.511454 6.830729 11.087146 2.770797 37 H 3.275188 6.411640 7.883455 10.193527 3.500324 38 H 3.766409 1.995267 4.085614 9.642704 1.934787 39 H 5.244082 3.549119 4.836488 11.459453 2.711753 40 H 7.577363 5.917035 5.377162 15.022876 4.726190 41 H 7.553292 5.225401 5.579011 13.927114 4.711021 42 H 6.368411 3.227687 2.152230 12.883764 3.923943 43 H 3.356290 7.348503 8.726859 7.732317 5.806786 44 H 7.160907 2.101081 2.149991 11.991576 4.924082 45 H 4.091024 8.426153 10.123650 5.633802 7.124217 46 H 2.469216 5.640169 7.810178 5.651285 4.737374 47 H 5.836288 9.794293 11.659103 3.490955 8.896535 48 H 4.854562 7.550596 9.738437 3.492780 7.147303 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526383 2.528628 0.000000 14 C 1.532123 3.910233 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494855 0.000000 16 C 3.169236 3.087477 1.393743 3.845168 4.491901 17 C 3.563905 3.640749 1.394828 3.624654 4.910492 18 C 3.672389 4.405042 5.888328 4.292725 2.217553 19 C 4.449004 4.387781 2.448857 4.867454 5.831145 20 C 4.741684 4.800302 2.438388 4.687041 6.166241 21 C 4.828874 2.528657 3.455452 6.032661 5.411098 22 C 3.915542 4.546476 6.180027 4.770692 2.436423 23 C 5.074819 5.075021 2.792775 5.196198 6.528077 24 C 4.939853 5.514888 7.018398 5.351126 3.585406 25 C 5.612357 3.474525 4.081977 6.530925 6.171124 26 C 6.159715 6.694647 8.324099 6.587933 4.722656 27 C 5.222586 5.699548 7.004527 5.437846 4.124352 28 C 7.352884 7.806936 9.420980 7.672606 5.972206 29 C 6.583855 6.969046 8.272496 6.705541 5.509119 30 C 7.536219 7.927395 9.399587 7.724830 6.301897 31 C 8.916894 9.250594 10.701077 9.038736 7.719116 32 H 1.093512 2.822672 2.633238 2.150218 2.110483 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745292 1.089039 2.864454 4.224425 3.066524 35 H 2.166711 4.187899 3.544129 1.090489 2.753586 36 H 2.171135 4.245991 2.706850 1.092579 3.447191 37 H 2.163872 4.705943 4.019489 1.092498 2.726464 38 H 3.223914 2.423020 2.715566 3.777950 3.753993 39 H 3.749001 3.882324 2.129819 3.624619 4.935212 40 H 5.163147 5.067395 3.424257 5.650333 6.474472 41 H 5.621922 5.709020 3.422469 5.387521 7.021648 42 H 4.986064 2.864561 3.751033 6.271493 5.564678 43 H 4.950588 5.417275 7.179493 5.814156 3.496139 44 H 6.467926 4.457617 4.880108 7.254461 7.021477 45 H 6.339211 6.913876 8.605725 6.862343 4.846748 46 H 4.577639 5.051822 6.142404 4.720972 3.722646 47 H 8.289029 8.733322 10.412795 8.629377 6.866493 48 H 7.050408 7.368213 8.507818 7.059099 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794994 0.000000 19 C 1.383806 2.782881 7.990387 0.000000 20 C 2.755881 1.390624 8.133712 2.424379 0.000000 21 C 3.505448 4.151544 6.832455 4.226502 4.784615 22 C 6.653278 7.278617 1.367481 8.008333 8.548313 23 C 2.365041 2.384272 8.633720 1.386027 1.385010 24 C 7.897810 7.767524 1.475718 9.251503 9.140418 25 C 4.677888 4.178462 7.308255 5.290129 4.840808 26 C 9.121714 9.132125 2.510232 10.487124 10.499418 27 C 8.069270 7.525561 2.483457 9.376084 8.903922 28 C 10.310133 10.120146 3.780603 11.668335 11.500409 29 C 9.387521 8.690665 3.763105 10.676178 10.057460 30 C 10.430798 9.924643 4.269822 11.755861 11.302139 31 C 11.778252 11.143844 5.705175 13.088336 12.510924 32 H 2.753042 3.846046 4.310335 3.981410 4.815991 33 H 4.137740 4.473029 3.612489 5.461311 5.725212 34 H 2.924311 4.162984 4.688559 4.204480 5.161145 35 H 4.570981 3.833106 4.107380 5.593198 4.990925 36 H 3.385755 3.000757 5.355819 4.171955 3.851588 37 H 4.564670 4.627185 4.322438 5.532252 5.581760 38 H 3.997822 2.877092 4.909825 5.046620 4.191050 39 H 3.350239 1.082997 6.584810 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409624 41 H 3.838910 2.163361 8.900473 3.399471 1.083103 42 H 3.405899 4.636711 7.082446 4.054146 5.150436 43 H 7.570231 8.315715 2.212044 8.914960 9.572483 44 H 5.562459 4.717719 8.035635 6.057818 5.271255 45 H 9.260541 9.533788 2.740517 10.626430 10.873821 46 H 7.291221 6.553964 2.671806 8.555943 7.924036 47 H 11.250134 11.155537 4.655328 12.615961 12.533506 48 H 9.712348 8.761009 4.630357 10.947213 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881883 0.000000 23 C 4.794161 8.841909 0.000000 24 C 7.834521 2.538388 9.781426 0.000000 25 C 2.090524 7.713349 5.337648 8.010245 0.000000 26 C 8.959491 3.032856 11.088842 1.400357 9.212463 27 C 7.902218 3.763375 9.718284 1.400138 7.715998 28 C 9.988488 4.412960 12.186722 2.421563 10.029688 29 C 9.048636 4.946559 10.948250 2.421653 8.669453 30 C 10.029752 5.209000 12.124598 2.794299 9.784530 31 C 11.260980 6.620432 13.396122 4.229675 10.864036 32 H 4.832227 4.221903 4.843599 5.693702 5.970226 33 H 3.240224 3.838549 6.111545 4.607158 3.883937 34 H 2.645196 4.510081 5.149848 5.945719 4.135849 35 H 6.341670 4.878593 5.739967 4.914649 6.512272 36 H 6.020827 5.792180 4.341063 6.411263 6.495000 37 H 6.910520 4.658432 5.957313 5.393468 7.551774 38 H 3.706809 5.654405 5.090481 5.583115 3.187852 39 H 4.603508 7.258900 3.369686 7.386739 4.193930 40 H 4.714011 8.513590 2.161183 9.971239 6.017714 41 H 5.591650 9.418315 2.143918 9.810254 5.318381 42 H 1.080340 6.927793 4.875615 8.203945 3.149901 43 H 7.620457 1.079855 9.811902 2.943070 8.517502 44 H 3.134653 8.551732 5.900632 8.601838 1.080361 45 H 9.176107 2.745996 11.343090 2.161947 9.653858 46 H 7.212958 4.024206 8.803126 2.146125 6.908023 47 H 10.888747 5.076791 13.182734 3.404427 10.992104 48 H 9.315929 5.884832 11.089139 3.404744 8.698562 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385965 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720188 3.720908 2.454007 2.454573 1.435377 32 H 6.804716 6.146841 8.074015 7.525283 8.390099 33 H 5.748055 4.815073 6.820936 6.052703 6.952411 34 H 7.011989 6.349777 8.218282 7.659197 8.504246 35 H 6.209187 4.755800 7.159624 5.936179 7.043495 36 H 7.668932 6.417752 8.736830 7.655969 8.732612 37 H 6.493942 5.651874 7.607670 6.898518 7.785591 38 H 6.942349 5.169755 7.782332 6.244768 7.480588 39 H 8.779716 6.966940 9.660033 8.039431 9.332341 40 H 11.148916 10.203337 12.378841 11.530658 12.554989 41 H 11.191965 9.446549 12.120299 10.521553 11.816792 42 H 9.260668 8.437912 10.372092 9.642171 10.546240 43 H 2.930853 4.299488 4.259552 5.300453 5.284330 44 H 9.807610 8.157196 10.517465 8.991383 10.145470 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266311 3.314919 0.000000 34 H 9.868281 2.595264 1.778605 0.000000 35 H 8.292802 3.058509 4.276903 4.727828 0.000000 36 H 10.020012 2.493839 4.742107 4.532872 1.776047 37 H 9.104502 2.475471 4.896663 4.856696 1.774497 38 H 8.646938 4.034883 2.568285 3.478304 3.477100 39 H 10.482636 4.300048 4.508520 4.619388 3.513601 40 H 13.914144 4.513236 6.141346 4.679428 6.470443 41 H 12.962083 5.791029 6.572844 6.161521 5.545212 42 H 11.825852 4.754998 3.634095 2.541513 6.740118 43 H 6.624523 5.157613 4.669509 5.284450 5.936711 44 H 11.129634 6.907419 4.773925 5.187479 7.119744 45 H 4.583947 6.830199 6.005036 7.066029 6.642557 46 H 4.598455 5.585178 4.269325 5.814647 3.952098 47 H 2.675066 8.948884 7.736456 9.076904 8.160394 48 H 2.675714 8.056718 6.502878 8.162346 6.180707 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813248 0.000000 39 H 3.139667 4.681531 2.399547 0.000000 40 H 4.982738 6.188874 6.023445 4.948184 0.000000 41 H 4.513152 6.280397 4.739064 2.495002 4.297511 42 H 6.247154 7.042426 4.523541 5.259597 4.309746 43 H 6.831113 5.625383 6.642809 8.316914 9.352789 44 H 7.182418 8.308149 3.712041 4.569612 6.816102 45 H 7.950408 6.657846 7.495614 9.291905 11.200521 46 H 5.623751 5.094707 4.210758 5.939492 9.435444 47 H 9.705780 8.494705 8.828909 10.721134 13.289279 48 H 7.924996 7.345114 6.299390 8.004437 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047924 0.000000 43 H 10.461522 7.598367 0.000000 44 H 5.549822 4.165655 9.358845 0.000000 45 H 11.635806 9.355233 2.296773 10.330638 0.000000 46 H 8.422862 7.817788 4.765076 7.319440 4.294304 47 H 13.173595 11.225812 4.717120 11.489964 2.455645 48 H 10.456935 10.003194 6.316405 8.897242 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191722336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770392235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1408 430. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000268 -0.000003034 -0.000002251 2 9 0.000000249 -0.000002003 -0.000000169 3 9 -0.000000806 0.000001652 0.000000062 4 8 -0.000000375 0.000001429 0.000000432 5 7 -0.000000560 -0.000000444 0.000003323 6 7 -0.000000188 -0.000000552 -0.000000940 7 7 -0.000000303 0.000000466 0.000003385 8 7 0.000000843 -0.000000960 0.000004561 9 7 -0.000000979 0.000001563 -0.000000017 10 6 -0.000000072 -0.000000164 0.000000486 11 6 0.000000170 -0.000000078 -0.000001717 12 6 0.000000334 -0.000001343 0.000000819 13 6 -0.000000315 0.000000482 0.000000061 14 6 -0.000000291 0.000001164 -0.000002628 15 6 0.000000358 -0.000000957 -0.000001650 16 6 0.000000857 -0.000000372 -0.000000224 17 6 -0.000000199 0.000002210 0.000000495 18 6 0.000000465 -0.000001227 -0.000001376 19 6 -0.000000923 -0.000000183 -0.000000758 20 6 -0.000000457 0.000002362 0.000000413 21 6 0.000000599 -0.000002027 0.000003532 22 6 0.000000484 -0.000002684 -0.000001829 23 6 0.000000695 0.000001275 0.000000902 24 6 0.000000164 -0.000000813 -0.000001376 25 6 0.000000015 0.000000857 0.000004607 26 6 0.000000045 -0.000001364 -0.000002024 27 6 -0.000000267 0.000000819 -0.000000263 28 6 -0.000000326 -0.000000873 -0.000001646 29 6 -0.000000142 0.000001318 -0.000000066 30 6 -0.000000312 0.000000511 -0.000000556 31 6 0.000001101 0.000001593 -0.000000989 32 1 0.000000252 -0.000001461 -0.000001774 33 1 0.000000284 -0.000001176 0.000001428 34 1 0.000000224 -0.000002196 0.000000883 35 1 -0.000000373 0.000001851 -0.000002268 36 1 -0.000000376 0.000001469 -0.000002734 37 1 -0.000000067 0.000000533 -0.000003964 38 1 0.000000036 0.000001710 0.000001637 39 1 -0.000000462 0.000002864 0.000000625 40 1 0.000000343 -0.000001074 -0.000000206 41 1 -0.000000543 0.000003623 0.000000753 42 1 0.000000203 -0.000002391 0.000003252 43 1 0.000000589 -0.000003674 -0.000001993 44 1 -0.000000245 0.000001466 0.000005646 45 1 0.000000368 -0.000002737 -0.000001945 46 1 -0.000000306 0.000001450 -0.000000393 47 1 0.000000308 -0.000001525 -0.000001636 48 1 -0.000000369 0.000002644 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000771 RMS 0.000000158 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= 5.82D-11 DEPred=-7.80D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00298 0.00331 0.00401 0.00482 0.00619 Eigenvalues --- 0.00855 0.01036 0.01208 0.01495 0.01566 Eigenvalues --- 0.01741 0.01867 0.01954 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02191 0.02200 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02251 0.02263 Eigenvalues --- 0.02277 0.02285 0.02321 0.02352 0.02481 Eigenvalues --- 0.02529 0.02726 0.02898 0.03809 0.03926 Eigenvalues --- 0.04980 0.05178 0.05312 0.05580 0.05620 Eigenvalues --- 0.05696 0.06003 0.06444 0.06730 0.06862 Eigenvalues --- 0.07847 0.08545 0.08642 0.09344 0.12454 Eigenvalues --- 0.14529 0.15273 0.15402 0.15933 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16039 0.16105 0.16189 0.16385 0.17106 Eigenvalues --- 0.17700 0.19479 0.20729 0.21989 0.22177 Eigenvalues --- 0.22827 0.23285 0.23306 0.24045 0.24112 Eigenvalues --- 0.24353 0.24756 0.24849 0.25004 0.25188 Eigenvalues --- 0.25511 0.25947 0.26386 0.26829 0.27564 Eigenvalues --- 0.28851 0.29416 0.29859 0.30905 0.32141 Eigenvalues --- 0.32708 0.32918 0.33830 0.34514 0.34547 Eigenvalues --- 0.34630 0.34683 0.34809 0.34920 0.35145 Eigenvalues --- 0.35485 0.35494 0.35510 0.35642 0.35711 Eigenvalues --- 0.35729 0.35838 0.36016 0.36079 0.36348 Eigenvalues --- 0.36438 0.40371 0.41666 0.42159 0.42732 Eigenvalues --- 0.43194 0.43496 0.44579 0.46034 0.46506 Eigenvalues --- 0.46751 0.46986 0.47552 0.47778 0.47886 Eigenvalues --- 0.48195 0.49050 0.49768 0.50241 0.52121 Eigenvalues --- 0.52442 0.53518 0.55064 0.56467 0.61323 Eigenvalues --- 0.64239 0.65705 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.28897369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63485 0.36515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53341 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -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 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.749142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707121 2.595518 2 9 0 -3.549907 -0.986255 1.770197 3 9 0 -6.992730 -0.953909 -1.394691 4 8 0 -0.814902 0.232489 -1.269213 5 7 0 -2.113609 2.018081 0.699681 6 7 0 1.554233 -1.055082 0.250580 7 7 0 -1.845306 2.724892 -0.422785 8 7 0 -3.653256 3.571436 0.626085 9 7 0 8.627950 0.998999 -1.668094 10 6 0 -1.513031 -0.224056 -0.137166 11 6 0 -0.879501 -1.583704 0.285857 12 6 0 -1.361790 0.816088 1.000594 13 6 0 -2.998514 -0.432731 -0.467578 14 6 0 -0.817887 -2.562550 -0.891200 15 6 0 0.487907 -1.412394 0.896635 16 6 0 -3.943215 -0.798716 0.489560 17 6 0 -3.470733 -0.253377 -1.767727 18 6 0 2.656782 -0.986623 1.076199 19 6 0 -5.286718 -0.979871 0.211879 20 6 0 -4.810250 -0.424937 -2.099536 21 6 0 -3.197505 2.528919 1.301379 22 6 0 2.414570 -1.304193 2.384055 23 6 0 -5.696304 -0.785234 -1.097863 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795525 3.643942 -0.420663 26 6 0 5.149794 -0.724803 1.208858 27 6 0 3.986538 -0.017671 -0.784027 28 6 0 6.354428 -0.319818 0.656989 29 6 0 5.185965 0.388797 -1.347107 30 6 0 6.375613 0.240336 -0.625638 31 6 0 7.621257 0.659694 -1.202541 32 1 0 -1.532487 -2.000848 1.057459 33 1 0 -0.306864 1.078881 1.099849 34 1 0 -1.726901 0.428183 1.950453 35 1 0 -0.157114 -2.177650 -1.668630 36 1 0 -1.813184 -2.713642 -1.315800 37 1 0 -0.436475 -3.528702 -0.552631 38 1 0 -1.008381 1.180258 -1.368685 39 1 0 -2.756863 0.021762 -2.534259 40 1 0 -5.984100 -1.260595 0.990657 41 1 0 -5.164514 -0.283300 -3.113216 42 1 0 -3.605931 2.119112 2.213728 43 1 0 3.099176 -1.311052 3.219133 44 1 0 -2.864396 4.390476 -1.198561 45 1 0 5.150995 -1.172851 2.196307 46 1 0 3.059634 0.093897 -1.333934 47 1 0 7.278040 -0.440926 1.211340 48 1 0 5.205167 0.821622 -2.340845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072396 3.497855 6.084812 2.958298 0.000000 6 N 2.560200 5.325994 8.704466 3.095223 4.806151 7 N 5.961605 4.635456 6.401106 2.826702 1.353329 8 N 7.156748 4.700237 5.976150 4.774618 2.188342 9 N 9.349087 12.808719 15.744658 9.482304 11.046537 10 C 3.851481 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113081 6.371220 2.391856 3.829769 12 C 3.662314 2.937445 6.370068 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126945 6.400775 2.820487 5.019161 15 C 1.745602 4.153149 7.837112 3.015601 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249059 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245368 9.960896 4.363459 5.650367 19 C 6.540179 2.333433 2.343548 4.864215 4.392526 20 C 7.397006 4.108330 2.353686 4.133334 4.590841 21 C 5.939783 3.563766 5.814002 4.190267 1.340830 22 C 1.715963 6.004406 10.143911 5.112460 5.863363 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619197 11.113436 5.147764 6.598886 25 C 7.097415 5.177615 6.301230 4.034962 2.088925 26 C 4.707195 8.721711 12.420622 6.529536 7.780726 27 C 4.968484 8.016247 11.036022 4.832371 6.599808 28 C 6.081089 9.988954 13.518805 7.444097 8.784944 29 C 6.286966 9.376769 12.252580 6.003407 7.754204 30 C 6.760403 10.283992 13.443595 7.219263 8.774038 31 C 8.191662 11.676524 14.704056 8.447232 10.011558 32 H 2.776256 2.367990 6.076461 3.303956 4.076457 33 H 3.337233 3.902753 7.419958 2.566503 2.075225 34 H 3.340737 2.314407 6.389767 3.352057 2.059550 35 H 4.386973 4.975540 6.949692 2.530017 5.200090 36 H 4.788840 3.939981 5.470885 3.111016 5.151856 37 H 3.828923 4.642523 7.093878 3.847499 5.928563 38 H 5.213366 4.583199 6.353565 0.972417 2.490304 39 H 6.455407 4.491477 4.493675 2.327222 3.854534 40 H 6.946829 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398385 42 H 5.817865 3.137382 5.825337 4.845624 2.128279 43 H 2.453020 6.812871 11.102319 6.152054 6.678615 44 H 8.044395 6.180024 6.756039 4.636192 3.129739 45 H 4.441315 8.713328 12.665436 7.041075 8.074430 46 H 4.896159 7.381625 10.107008 3.877554 5.882220 47 H 6.782586 10.856064 14.515833 8.491309 9.721706 48 H 7.107837 9.839736 12.362702 6.143020 8.015036 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687309 12.755732 0.000000 10 C 3.201414 2.981321 4.423672 10.328557 0.000000 11 C 2.490732 4.472019 5.863867 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341676 1.548958 13 C 4.650868 3.361916 4.202159 11.775642 1.536027 14 C 3.033657 5.406667 6.925840 10.124822 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201120 4.381888 12.881050 2.574649 17 C 5.474173 3.649790 4.515844 12.163737 2.547977 18 C 1.379111 6.024208 7.797120 6.865034 4.409206 19 C 6.841473 5.096212 4.853263 14.179852 3.864428 20 C 6.813719 4.639376 4.973795 13.520316 3.842253 21 C 6.043861 2.199907 1.323091 12.288198 3.533516 22 C 2.313861 6.500647 7.980021 7.767283 4.790543 23 C 7.379797 5.254227 5.111420 14.446207 4.328699 24 C 2.457585 6.733440 8.662269 5.389545 5.512618 25 C 6.438306 1.321959 1.355227 11.791845 4.084920 26 C 3.735698 7.968317 9.812796 4.831762 6.815846 27 C 2.839496 6.454653 8.557836 4.833001 5.541324 28 C 4.873157 8.813160 10.737623 3.509159 7.908018 29 C 4.222187 7.466624 9.599713 3.510362 6.834916 30 C 5.068685 8.590557 10.641487 2.595248 7.917383 31 C 6.469992 9.720538 11.787143 1.159870 9.238574 32 H 3.327667 4.962015 5.977800 10.939022 2.141144 33 H 2.956135 2.719296 4.199479 9.354079 2.163952 34 H 3.981894 3.304716 3.917248 10.983745 2.197568 35 H 2.805751 5.332639 7.109199 9.341759 2.828502 36 H 4.067414 5.511457 6.830738 11.087159 2.770796 37 H 3.275188 6.411637 7.883464 10.193534 3.500324 38 H 3.766397 1.995260 4.085609 9.642685 1.934789 39 H 5.244089 3.549108 4.836474 11.459459 2.711753 40 H 7.577361 5.917055 5.377199 15.022874 4.726189 41 H 7.553300 5.225398 5.579002 13.927122 4.711021 42 H 6.368418 3.227688 2.152230 12.883751 3.923948 43 H 3.356289 7.348490 8.726850 7.732314 5.806785 44 H 7.160893 2.101082 2.149991 11.991522 4.924089 45 H 4.091018 8.426166 10.123670 5.633804 7.124223 46 H 2.469224 5.640103 7.810111 5.651285 4.737363 47 H 5.836284 9.794294 11.659107 3.490957 8.896539 48 H 4.854567 7.550533 9.738368 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845165 4.491899 17 C 3.563910 3.640741 1.394828 3.624662 4.910496 18 C 3.672390 4.405043 5.888328 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867454 5.831146 20 C 4.741690 4.800294 2.438388 4.687049 6.166245 21 C 4.828882 2.528658 3.455457 6.032665 5.411103 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075014 2.792775 5.196202 6.528079 24 C 4.939854 5.514886 7.018398 5.351130 3.585406 25 C 5.612362 3.474526 4.081994 6.530927 6.171122 26 C 6.159711 6.694658 8.324101 6.587926 4.722653 27 C 5.222590 5.699530 7.004524 5.437866 4.124353 28 C 7.352882 7.806943 9.420983 7.672603 5.972204 29 C 6.583860 6.969029 8.272494 6.705560 5.509121 30 C 7.536221 7.927391 9.399588 7.724838 6.301897 31 C 8.916897 9.250589 10.701079 9.038746 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622862 34 H 2.745297 1.089040 2.864445 4.224427 3.066534 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624630 4.935217 40 H 5.163145 5.067392 3.424257 5.650331 6.474470 41 H 5.621929 5.709011 3.422469 5.387533 7.021654 42 H 4.986076 2.864565 3.751035 6.271502 5.564691 43 H 4.950588 5.417274 7.179492 5.814161 3.496140 44 H 6.467931 4.457618 4.880129 7.254464 7.021473 45 H 6.339204 6.913898 8.605728 6.862326 4.846743 46 H 4.577647 5.051789 6.142399 4.721005 3.722650 47 H 8.289025 8.733336 10.412799 8.629368 6.866490 48 H 7.050415 7.368186 8.507814 7.059126 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505466 4.151534 6.832453 4.226515 4.784604 22 C 6.653274 7.278619 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677917 4.178467 7.308241 5.290160 4.840816 26 C 9.121714 9.132129 2.510231 10.487125 10.499422 27 C 8.069265 7.525564 2.483457 9.376082 8.903926 28 C 10.310132 10.120151 3.780602 11.668336 11.500413 29 C 9.387516 8.690669 3.763105 10.676177 10.057466 30 C 10.430796 9.924649 4.269822 11.755862 11.302145 31 C 11.778251 11.143849 5.705176 13.088337 12.510931 32 H 2.753042 3.846053 4.310334 3.981413 4.815998 33 H 4.137738 4.473027 3.612487 5.461309 5.725209 34 H 2.924301 4.162972 4.688568 4.204468 5.161130 35 H 4.570974 3.833108 4.107389 5.593194 4.990927 36 H 3.385750 3.000768 5.355823 4.171954 3.851600 37 H 4.564670 4.627194 4.322440 5.532257 5.581772 38 H 3.997833 2.877104 4.909811 5.046633 4.191062 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405912 4.636698 7.082453 4.054151 5.150418 43 H 7.570227 8.315717 2.212043 8.914958 9.572484 44 H 5.562492 4.717730 8.035617 6.057855 5.271272 45 H 9.260542 9.533792 2.740516 10.626432 10.873824 46 H 7.291213 6.553966 2.671807 8.555939 7.924040 47 H 11.250135 11.155542 4.655327 12.615962 12.533511 48 H 9.712342 8.761012 4.630357 10.947210 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794160 8.841909 0.000000 24 C 7.834513 2.538387 9.781428 0.000000 25 C 2.090525 7.713338 5.337669 8.010222 0.000000 26 C 8.959501 3.032858 11.088844 1.400356 9.212458 27 C 7.902184 3.763371 9.718285 1.400137 7.715946 28 C 9.988491 4.412961 12.186724 2.421563 10.029675 29 C 9.048600 4.946555 10.948253 2.421653 8.669397 30 C 10.029735 5.208999 12.124602 2.794299 9.784494 31 C 11.260960 6.620431 13.396126 4.229676 10.863997 32 H 4.832243 4.221901 4.843604 5.693701 5.970240 33 H 3.240221 3.838545 6.111541 4.607156 3.883933 34 H 2.645197 4.510091 5.149832 5.945727 4.135850 35 H 6.341666 4.878601 5.739967 4.914659 6.512263 36 H 6.020832 5.792182 4.341069 6.411268 6.495009 37 H 6.910529 4.658435 5.957323 5.393469 7.551778 38 H 3.706804 5.654392 5.090494 5.583099 3.187848 39 H 4.603490 7.258904 3.369686 7.386745 4.193921 40 H 4.714030 8.513584 2.161183 9.971236 6.017750 41 H 5.591632 9.418319 2.143918 9.810260 5.318381 42 H 1.080340 6.927804 4.875604 8.203947 3.149902 43 H 7.620456 1.079855 9.811901 2.943068 8.517487 44 H 3.134654 8.551718 5.900662 8.601810 1.080361 45 H 9.176135 2.746001 11.343091 2.161946 9.653871 46 H 7.212905 4.024202 8.803127 2.146125 6.907950 47 H 10.888761 5.076793 13.182737 3.404427 10.992101 48 H 9.315876 5.884827 11.089141 3.404744 8.698487 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146844 8.074012 7.525286 8.390099 33 H 5.748067 4.815051 6.820945 6.052683 6.952407 34 H 7.012009 6.349767 8.218298 7.659188 8.504249 35 H 6.209185 4.755827 7.159625 5.936205 7.043509 36 H 7.668927 6.417773 8.736828 7.655990 8.732622 37 H 6.493927 5.651895 7.607659 6.898537 7.785596 38 H 6.942341 5.169726 7.782322 6.244741 7.480570 39 H 8.779722 6.966945 9.660040 8.039438 9.332349 40 H 11.148914 10.203332 12.378839 11.530654 12.554987 41 H 11.191971 9.446557 12.120306 10.521562 11.816801 42 H 9.260688 8.437888 10.372105 9.642145 10.546233 43 H 2.930858 4.299481 4.259553 5.300446 5.284326 44 H 9.807599 8.157138 10.517445 8.991319 10.145426 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266306 3.314918 0.000000 34 H 9.868284 2.595270 1.778606 0.000000 35 H 8.292818 3.058508 4.276903 4.727828 0.000000 36 H 10.020025 2.493837 4.742108 4.532871 1.776047 37 H 9.104509 2.475473 4.896662 4.856703 1.774496 38 H 8.646920 4.034885 2.568280 3.478299 3.477092 39 H 10.482643 4.300056 4.508519 4.619377 3.513605 40 H 13.914143 4.513235 6.141342 4.679415 6.470437 41 H 12.962093 5.791038 6.572840 6.161505 5.545218 42 H 11.825843 4.755018 3.634096 2.541517 6.740119 43 H 6.624520 5.157611 4.669502 5.284459 5.936721 44 H 11.129586 6.907433 4.773922 5.187480 7.119735 45 H 4.583949 6.830190 6.005060 7.066060 6.642544 46 H 4.598456 5.585185 4.269286 5.814624 3.952141 47 H 2.675067 8.948878 7.736472 9.076926 8.160389 48 H 2.675714 8.056723 6.502849 8.162328 6.180742 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139683 4.681543 2.399556 0.000000 40 H 4.982733 6.188876 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739076 2.495003 4.297512 42 H 6.247161 7.042442 4.523538 5.259579 4.309757 43 H 6.831116 5.625389 6.642795 8.316917 9.352783 44 H 7.182429 8.308153 3.712040 4.569608 6.816145 45 H 7.950391 6.657816 7.495612 9.291910 11.200520 46 H 5.623785 5.094745 4.210716 5.939497 9.435438 47 H 9.705772 8.494686 8.828903 10.721141 13.289278 48 H 7.925027 7.345145 6.299356 8.004443 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047900 0.000000 43 H 10.461525 7.598377 0.000000 44 H 5.549832 4.165655 9.358827 0.000000 45 H 11.635810 9.355271 2.296788 10.330646 0.000000 46 H 8.422870 7.817746 4.765067 7.319362 4.294304 47 H 13.173602 11.225836 4.717124 11.489955 2.455645 48 H 10.456945 10.003153 6.316396 8.897156 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189320712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767991015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2283 1765. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000002996 -0.000001974 2 9 0.000000278 -0.000001979 -0.000000428 3 9 -0.000000257 0.000001656 0.000000245 4 8 -0.000000202 0.000001481 0.000000538 5 7 0.000000071 -0.000000852 0.000002944 6 7 0.000000231 -0.000000305 -0.000001515 7 7 0.000000081 0.000000524 0.000003509 8 7 0.000000146 -0.000000863 0.000004843 9 7 -0.000000210 0.000001764 -0.000000300 10 6 -0.000000103 0.000000182 0.000000037 11 6 -0.000000040 -0.000000366 -0.000001630 12 6 0.000000179 -0.000001165 0.000001272 13 6 -0.000000162 0.000000563 0.000000087 14 6 -0.000000201 0.000001004 -0.000002699 15 6 -0.000000022 -0.000001091 -0.000001422 16 6 0.000000114 -0.000000500 -0.000000142 17 6 -0.000000175 0.000002035 0.000000572 18 6 0.000000200 -0.000001315 -0.000001352 19 6 0.000000158 -0.000000196 0.000000060 20 6 -0.000000331 0.000002447 0.000000408 21 6 0.000000286 -0.000001381 0.000003521 22 6 0.000000370 -0.000002785 -0.000001847 23 6 -0.000000322 0.000001309 0.000000143 24 6 0.000000063 -0.000000634 -0.000001257 25 6 -0.000000075 0.000000573 0.000004737 26 6 0.000000224 -0.000001488 -0.000001604 27 6 -0.000000113 0.000000822 -0.000000643 28 6 0.000000105 -0.000000814 -0.000001429 29 6 -0.000000156 0.000001382 -0.000000331 30 6 -0.000000026 0.000000645 -0.000000829 31 6 -0.000000406 0.000001154 -0.000000380 32 1 0.000000191 -0.000001227 -0.000001896 33 1 0.000000256 -0.000001276 0.000001388 34 1 0.000000355 -0.000002222 0.000000899 35 1 -0.000000319 0.000001882 -0.000002355 36 1 -0.000000244 0.000001507 -0.000002668 37 1 -0.000000138 0.000000604 -0.000003849 38 1 -0.000000227 0.000001496 0.000001625 39 1 -0.000000454 0.000002901 0.000000613 40 1 0.000000138 -0.000001072 -0.000000286 41 1 -0.000000561 0.000003593 0.000000668 42 1 0.000000458 -0.000002479 0.000003110 43 1 0.000000531 -0.000003753 -0.000001992 44 1 -0.000000144 0.000001372 0.000005615 45 1 0.000000363 -0.000002580 -0.000002119 46 1 -0.000000227 0.000001406 -0.000000350 47 1 0.000000201 -0.000001480 -0.000001650 48 1 -0.000000397 0.000002516 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001543 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 0.000000054 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= -5.87D-11 DEPred=-3.75D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.75625485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51061 0.48939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 -0.00000 0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02467 -0.00000 -0.00000 0.00000 -0.00000 0.02467 D103 0.00955 0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11860 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 -0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.020515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707115 2.595518 2 9 0 -3.549909 -0.986254 1.770195 3 9 0 -6.992726 -0.953913 -1.394701 4 8 0 -0.814901 0.232500 -1.269208 5 7 0 -2.113616 2.018082 0.699692 6 7 0 1.554235 -1.055079 0.250579 7 7 0 -1.845313 2.724898 -0.422771 8 7 0 -3.653273 3.571426 0.626097 9 7 0 8.627956 0.998980 -1.668102 10 6 0 -1.513030 -0.224050 -0.137163 11 6 0 -0.879500 -1.583699 0.285856 12 6 0 -1.361793 0.816090 1.000601 13 6 0 -2.998513 -0.432727 -0.467579 14 6 0 -0.817884 -2.562542 -0.891204 15 6 0 0.487908 -1.412389 0.896634 16 6 0 -3.943216 -0.798714 0.489557 17 6 0 -3.470729 -0.253374 -1.767728 18 6 0 2.656784 -0.986620 1.076198 19 6 0 -5.286717 -0.979872 0.211873 20 6 0 -4.810245 -0.424935 -2.099541 21 6 0 -3.197517 2.528910 1.301388 22 6 0 2.414571 -1.304188 2.384054 23 6 0 -5.696301 -0.785234 -1.097870 24 6 0 3.951402 -0.574438 0.500168 25 6 0 -2.795540 3.643942 -0.420649 26 6 0 5.149794 -0.724785 1.208866 27 6 0 3.986544 -0.017695 -0.784038 28 6 0 6.354429 -0.319804 0.656995 29 6 0 5.185972 0.388769 -1.347120 30 6 0 6.375617 0.240325 -0.625642 31 6 0 7.621262 0.659679 -1.202548 32 1 0 -1.532486 -2.000845 1.057456 33 1 0 -0.306867 1.078886 1.099856 34 1 0 -1.726901 0.428181 1.950458 35 1 0 -0.157112 -2.177639 -1.668633 36 1 0 -1.813181 -2.713634 -1.315804 37 1 0 -0.436471 -3.528693 -0.552637 38 1 0 -1.008382 1.180268 -1.368678 39 1 0 -2.756859 0.021767 -2.534259 40 1 0 -5.984101 -1.260598 0.990649 41 1 0 -5.164507 -0.283299 -3.113222 42 1 0 -3.605943 2.119096 2.213734 43 1 0 3.099176 -1.311049 3.219133 44 1 0 -2.864413 4.390479 -1.198544 45 1 0 5.150993 -1.172813 2.196323 46 1 0 3.059642 0.093859 -1.333951 47 1 0 7.278038 -0.440897 1.211352 48 1 0 5.205177 0.821575 -2.340866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072392 3.497849 6.084813 2.958299 0.000000 6 N 2.560201 5.325998 8.704465 3.095224 4.806157 7 N 5.961602 4.635450 6.401106 2.826704 1.353329 8 N 7.156744 4.700223 5.976141 4.774617 2.188342 9 N 9.349088 12.808725 15.744658 9.482308 11.046555 10 C 3.851479 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113083 6.371219 2.391856 3.829768 12 C 3.662310 2.937443 6.370070 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126947 6.400771 2.820488 5.019162 15 C 1.745602 4.153152 7.837111 3.015600 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365402 17 C 6.249058 3.613902 3.610313 2.745545 3.617932 18 C 2.534772 6.245372 9.960896 4.363459 5.650372 19 C 6.540181 2.333433 2.343548 4.864214 4.392524 20 C 7.397004 4.108330 2.353686 4.133334 4.590844 21 C 5.939779 3.563754 5.813997 4.190266 1.340830 22 C 1.715963 6.004410 10.143911 5.112458 5.863363 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619202 11.113437 5.147765 6.598895 25 C 7.097412 5.177604 6.301223 4.034963 2.088925 26 C 4.707195 8.721714 12.420622 6.529535 7.780726 27 C 4.968485 8.016255 11.036022 4.832376 6.599833 28 C 6.081089 9.988958 13.518805 7.444097 8.784948 29 C 6.286967 9.376777 12.252580 6.003412 7.754230 30 C 6.760404 10.283998 13.443595 7.219265 8.774053 31 C 8.191662 11.676531 14.704055 8.447235 10.011574 32 H 2.776257 2.367993 6.076460 3.303956 4.076455 33 H 3.337230 3.902753 7.419959 2.566502 2.075225 34 H 3.340731 2.314407 6.389772 3.352057 2.059550 35 H 4.386975 4.975541 6.949688 2.530018 5.200091 36 H 4.788841 3.939982 5.470880 3.111018 5.151856 37 H 3.828926 4.642526 7.093874 3.847500 5.928563 38 H 5.213363 4.583198 6.353564 0.972417 2.490306 39 H 6.455404 4.491476 4.493675 2.327222 3.854539 40 H 6.946831 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398389 42 H 5.817860 3.137366 5.825331 4.845622 2.128278 43 H 2.453020 6.812874 11.102320 6.152052 6.678614 44 H 8.044392 6.180014 6.756031 4.636193 3.129739 45 H 4.441314 8.713328 12.665437 7.041073 8.074420 46 H 4.896160 7.381635 10.107009 3.877564 5.882256 47 H 6.782586 10.856066 14.515833 8.491308 9.721704 48 H 7.107838 9.839746 12.362702 6.143028 8.015070 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611704 10.687330 12.755760 0.000000 10 C 3.201417 2.981322 4.423668 10.328562 0.000000 11 C 2.490732 4.472019 5.863863 10.043899 1.558509 12 C 3.544999 2.429676 3.603195 10.341688 1.548958 13 C 4.650869 3.361915 4.202152 11.775645 1.536027 14 C 3.033654 5.406668 6.925835 10.124816 2.553498 15 C 1.296961 4.929696 6.485444 8.868650 2.546496 16 C 5.508611 4.201117 4.381876 12.881054 2.574649 17 C 5.474172 3.649793 4.515840 12.163737 2.547977 18 C 1.379111 6.024214 7.797127 6.865034 4.409207 19 C 6.841474 5.096209 4.853249 14.179855 3.864428 20 C 6.813717 4.639378 4.973790 13.520315 3.842252 21 C 6.043866 2.199907 1.323091 12.288221 3.533513 22 C 2.313861 6.500648 7.980023 7.767285 4.790542 23 C 7.379796 5.254226 5.111410 14.446208 4.328699 24 C 2.457585 6.733450 8.662282 5.389545 5.512621 25 C 6.438314 1.321959 1.355227 11.791871 4.084918 26 C 3.735700 7.968317 9.812799 4.831762 6.815846 27 C 2.839494 6.454680 8.557866 4.833002 5.541331 28 C 4.873158 8.813165 10.737631 3.509159 7.908019 29 C 4.222186 7.466652 9.599747 3.510362 6.834923 30 C 5.068685 8.590574 10.641509 2.595247 7.917387 31 C 6.469992 9.720557 11.787169 1.159870 9.238578 32 H 3.327667 4.962014 5.977794 10.939022 2.141144 33 H 2.956142 2.719295 4.199481 9.354092 2.163952 34 H 3.981896 3.304716 3.917248 10.983754 2.197569 35 H 2.805749 5.332642 7.109196 9.341752 2.828502 36 H 4.067413 5.511458 6.830731 11.087152 2.770796 37 H 3.275185 6.411639 7.883459 10.193524 3.500324 38 H 3.766401 1.995263 4.085610 9.642694 1.934789 39 H 5.244087 3.549115 4.836474 11.459458 2.711753 40 H 7.577364 5.917051 5.377184 15.022878 4.726189 41 H 7.553297 5.225402 5.578999 13.927120 4.711021 42 H 6.368422 3.227688 2.152230 12.883773 3.923944 43 H 3.356289 7.348490 8.726853 7.732316 5.806784 44 H 7.160901 2.101082 2.149991 11.991551 4.924087 45 H 4.091021 8.426156 10.123661 5.633803 7.124221 46 H 2.469220 5.640143 7.810153 5.651285 4.737373 47 H 5.836286 9.794292 11.659109 3.490957 8.896539 48 H 4.854564 7.550572 9.738413 3.492779 7.147303 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845164 4.491900 17 C 3.563908 3.640743 1.394828 3.624657 4.910495 18 C 3.672390 4.405047 5.888329 4.292728 2.217553 19 C 4.449005 4.387779 2.448857 4.867452 5.831146 20 C 4.741688 4.800296 2.438388 4.687044 6.166243 21 C 4.828878 2.528658 3.455451 6.032661 5.411102 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074822 5.075015 2.792775 5.196199 6.528079 24 C 4.939854 5.514893 7.018400 5.351127 3.585406 25 C 5.612360 3.474526 4.081989 6.530925 6.171123 26 C 6.159713 6.694657 8.324101 6.587930 4.722654 27 C 5.222588 5.699547 7.004528 5.437854 4.124352 28 C 7.352884 7.806945 9.420983 7.672604 5.972204 29 C 6.583858 6.969047 8.272498 6.705548 5.509120 30 C 7.536221 7.927401 9.399590 7.724833 6.301897 31 C 8.916897 9.250600 10.701081 9.038740 7.719117 32 H 1.093512 2.822675 2.633241 2.150218 2.110483 33 H 2.842510 1.091687 3.462193 4.181561 2.622864 34 H 2.745296 1.089039 2.864448 4.224426 3.066533 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223912 2.423015 2.715576 3.777949 3.753984 39 H 3.749006 3.882318 2.129819 3.624625 4.935215 40 H 5.163146 5.067392 3.424257 5.650330 6.474471 41 H 5.621927 5.709013 3.422469 5.387527 7.021652 42 H 4.986071 2.864565 3.751028 6.271495 5.564689 43 H 4.950588 5.417273 7.179492 5.814161 3.496139 44 H 6.467930 4.457618 4.880124 7.254463 7.021475 45 H 6.339208 6.913889 8.605727 6.862337 4.846746 46 H 4.577643 5.051815 6.142405 4.720985 3.722648 47 H 8.289027 8.733333 10.412798 8.629373 6.866492 48 H 7.050411 7.368210 8.507820 7.059109 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628684 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505456 4.151533 6.832460 4.226506 4.784601 22 C 6.653276 7.278618 1.367481 8.008333 8.548314 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897810 7.767527 1.475717 9.251505 9.140421 25 C 4.677909 4.178465 7.308248 5.290151 4.840814 26 C 9.121715 9.132128 2.510231 10.487126 10.499421 27 C 8.069270 7.525564 2.483457 9.376086 8.903926 28 C 10.310134 10.120149 3.780602 11.668337 11.500412 29 C 9.387521 8.690669 3.763105 10.676181 10.057465 30 C 10.430800 9.924648 4.269822 11.755864 11.302144 31 C 11.778254 11.143849 5.705176 13.088340 12.510929 32 H 2.753043 3.846052 4.310334 3.981413 4.815997 33 H 4.137738 4.473028 3.612492 5.461309 5.725210 34 H 2.924304 4.162975 4.688570 4.204471 5.161134 35 H 4.570973 3.833103 4.107388 5.593192 4.990921 36 H 3.385749 3.000764 5.355822 4.171952 3.851594 37 H 4.564670 4.627190 4.322437 5.532256 5.581767 38 H 3.997831 2.877103 4.909813 5.046632 4.191062 39 H 3.350238 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405900 4.636695 7.082458 4.054140 5.150415 43 H 7.570228 8.315715 2.212043 8.914959 9.572483 44 H 5.562483 4.717728 8.035624 6.057845 5.271268 45 H 9.260542 9.533791 2.740516 10.626432 10.873823 46 H 7.291220 6.553967 2.671807 8.555944 7.924040 47 H 11.250136 11.155541 4.655327 12.615963 12.533509 48 H 9.712349 8.761013 4.630357 10.947215 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794154 8.841909 0.000000 24 C 7.834524 2.538387 9.781428 0.000000 25 C 2.090525 7.713340 5.337663 8.010235 0.000000 26 C 8.959503 3.032857 11.088844 1.400356 9.212460 27 C 7.902211 3.763373 9.718286 1.400137 7.715977 28 C 9.988498 4.412961 12.186725 2.421563 10.029682 29 C 9.048629 4.946557 10.948254 2.421653 8.669431 30 C 10.029754 5.209000 12.124602 2.794299 9.784516 31 C 11.260982 6.620432 13.396127 4.229676 10.864021 32 H 4.832237 4.221901 4.843604 5.693701 5.970237 33 H 3.240223 3.838546 6.111542 4.607164 3.883934 34 H 2.645197 4.510089 5.149837 5.945731 4.135850 35 H 6.341663 4.878601 5.739963 4.914656 6.512263 36 H 6.020826 5.792182 4.341064 6.411266 6.495006 37 H 6.910524 4.658435 5.957320 5.393464 7.551776 38 H 3.706804 5.654391 5.090493 5.583103 3.187849 39 H 4.603491 7.258902 3.369686 7.386743 4.193923 40 H 4.714019 8.513587 2.161183 9.971239 6.017740 41 H 5.591632 9.418317 2.143918 9.810258 5.318381 42 H 1.080340 6.927805 4.875598 8.203957 3.149902 43 H 7.620458 1.079855 9.811902 2.943069 8.517489 44 H 3.134654 8.551720 5.900655 8.601823 1.080361 45 H 9.176126 2.745998 11.343091 2.161946 9.653862 46 H 7.212942 4.024204 8.803129 2.146125 6.907993 47 H 10.888761 5.076792 13.182737 3.404427 10.992102 48 H 9.315915 5.884830 11.089143 3.404744 8.698532 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146843 8.074013 7.525285 8.390099 33 H 5.748066 4.815072 6.820947 6.052704 6.952418 34 H 7.012006 6.349782 8.218298 7.659203 8.504257 35 H 6.209190 4.755813 7.159627 5.936191 7.043503 36 H 7.668930 6.417762 8.736830 7.655979 8.732617 37 H 6.493932 5.651877 7.607660 6.898520 7.785588 38 H 6.942340 5.169740 7.782323 6.244754 7.480578 39 H 8.779719 6.966944 9.660038 8.039437 9.332347 40 H 11.148916 10.203336 12.378842 11.530659 12.554991 41 H 11.191969 9.446554 12.120303 10.521559 11.816798 42 H 9.260689 8.437913 10.372111 9.642172 10.546250 43 H 2.930856 4.299484 4.259552 5.300449 5.284328 44 H 9.807602 8.157170 10.517454 8.991354 10.145450 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266319 3.314918 0.000000 34 H 9.868292 2.595268 1.778606 0.000000 35 H 8.292811 3.058508 4.276904 4.727828 0.000000 36 H 10.020019 2.493837 4.742109 4.532870 1.776047 37 H 9.104499 2.475473 4.896663 4.856702 1.774496 38 H 8.646929 4.034885 2.568279 3.478299 3.477093 39 H 10.482642 4.300055 4.508519 4.619380 3.513599 40 H 13.914146 4.513237 6.141342 4.679418 6.470436 41 H 12.962090 5.791037 6.572841 6.161509 5.545211 42 H 11.825863 4.755010 3.634098 2.541517 6.740115 43 H 6.624522 5.157612 4.669502 5.284456 5.936721 44 H 11.129612 6.907430 4.773922 5.187480 7.119735 45 H 4.583948 6.830193 6.005050 7.066050 6.642556 46 H 4.598456 5.585182 4.269318 5.814647 3.952116 47 H 2.675067 8.948880 7.736469 9.076922 8.160395 48 H 2.675714 8.056720 6.502876 8.162348 6.180722 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813245 0.000000 39 H 3.139678 4.681538 2.399557 0.000000 40 H 4.982732 6.188876 6.023456 4.948185 0.000000 41 H 4.513162 6.280407 4.739076 2.495002 4.297512 42 H 6.247153 7.042435 4.523538 5.259579 4.309745 43 H 6.831116 5.625389 6.642793 8.316914 9.352786 44 H 7.182426 8.308152 3.712041 4.569611 6.816134 45 H 7.950401 6.657831 7.495607 9.291908 11.200521 46 H 5.623766 5.094717 4.210738 5.939497 9.435444 47 H 9.705777 8.494692 8.828901 10.721139 13.289279 48 H 7.925010 7.345120 6.299375 8.004442 11.858936 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461523 7.598378 0.000000 44 H 5.549830 4.165655 9.358829 0.000000 45 H 11.635809 9.355261 2.296781 10.330638 0.000000 46 H 8.422867 7.817780 4.765072 7.319406 4.294304 47 H 13.173599 11.225836 4.717122 11.489957 2.455645 48 H 10.456942 10.003189 6.316400 8.897205 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188805019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767475142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000336 -0.000002969 -0.000002056 2 9 0.000000293 -0.000001991 -0.000000373 3 9 -0.000000294 0.000001673 0.000000238 4 8 -0.000000192 0.000001441 0.000000507 5 7 0.000000206 -0.000000811 0.000002628 6 7 -0.000000002 -0.000000437 -0.000001254 7 7 -0.000000097 0.000000420 0.000003582 8 7 0.000000162 -0.000000573 0.000004714 9 7 -0.000000385 0.000001745 -0.000000234 10 6 -0.000000024 0.000000130 0.000000268 11 6 0.000000102 -0.000000322 -0.000001536 12 6 0.000000184 -0.000001122 0.000001190 13 6 -0.000000052 0.000000574 0.000000072 14 6 -0.000000184 0.000000992 -0.000002705 15 6 0.000000185 -0.000001045 -0.000001588 16 6 0.000000087 -0.000000542 -0.000000013 17 6 -0.000000340 0.000002074 0.000000396 18 6 0.000000151 -0.000001231 -0.000001589 19 6 -0.000000085 -0.000000185 -0.000000211 20 6 -0.000000469 0.000002408 0.000000511 21 6 0.000000378 -0.000001529 0.000003540 22 6 0.000000470 -0.000002794 -0.000001795 23 6 -0.000000016 0.000001327 0.000000247 24 6 0.000000110 -0.000000671 -0.000001242 25 6 -0.000000002 0.000000428 0.000004882 26 6 0.000000209 -0.000001485 -0.000001719 27 6 -0.000000158 0.000000839 -0.000000573 28 6 0.000000041 -0.000000930 -0.000001362 29 6 -0.000000262 0.000001442 -0.000000311 30 6 -0.000000141 0.000000600 -0.000000722 31 6 0.000000016 0.000001261 -0.000000563 32 1 0.000000201 -0.000001255 -0.000001901 33 1 0.000000196 -0.000001296 0.000001391 34 1 0.000000337 -0.000002230 0.000000889 35 1 -0.000000325 0.000001873 -0.000002344 36 1 -0.000000280 0.000001491 -0.000002686 37 1 -0.000000141 0.000000609 -0.000003865 38 1 -0.000000229 0.000001597 0.000001622 39 1 -0.000000421 0.000002916 0.000000612 40 1 0.000000188 -0.000001073 -0.000000277 41 1 -0.000000538 0.000003609 0.000000705 42 1 0.000000356 -0.000002488 0.000003233 43 1 0.000000590 -0.000003736 -0.000001925 44 1 -0.000000153 0.000001389 0.000005637 45 1 0.000000376 -0.000002667 -0.000002120 46 1 -0.000000227 0.000001473 -0.000000323 47 1 0.000000231 -0.000001538 -0.000001689 48 1 -0.000000390 0.000002615 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001547 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 0.000000050 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= 3.87D-11 DEPred=-2.02D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.98521231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52831 0.47169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 -0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 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0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 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=-8.607175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707116 2.595518 2 9 0 -3.549908 -0.986253 1.770197 3 9 0 -6.992728 -0.953911 -1.394696 4 8 0 -0.814901 0.232496 -1.269210 5 7 0 -2.113614 2.018081 0.699688 6 7 0 1.554234 -1.055080 0.250579 7 7 0 -1.845312 2.724895 -0.422777 8 7 0 -3.653269 3.571428 0.626091 9 7 0 8.627955 0.998987 -1.668098 10 6 0 -1.513031 -0.224052 -0.137164 11 6 0 -0.879500 -1.583701 0.285856 12 6 0 -1.361792 0.816090 1.000598 13 6 0 -2.998513 -0.432729 -0.467578 14 6 0 -0.817884 -2.562544 -0.891203 15 6 0 0.487908 -1.412391 0.896634 16 6 0 -3.943216 -0.798714 0.489559 17 6 0 -3.470731 -0.253376 -1.767728 18 6 0 2.656783 -0.986621 1.076198 19 6 0 -5.286717 -0.979870 0.211876 20 6 0 -4.810247 -0.424936 -2.099538 21 6 0 -3.197513 2.528913 1.301384 22 6 0 2.414571 -1.304189 2.384054 23 6 0 -5.696302 -0.785234 -1.097867 24 6 0 3.951402 -0.574438 0.500169 25 6 0 -2.795537 3.643941 -0.420656 26 6 0 5.149794 -0.724794 1.208862 27 6 0 3.986542 -0.017684 -0.784033 28 6 0 6.354429 -0.319812 0.656992 29 6 0 5.185970 0.388781 -1.347114 30 6 0 6.375616 0.240329 -0.625640 31 6 0 7.621261 0.659684 -1.202545 32 1 0 -1.532486 -2.000847 1.057457 33 1 0 -0.306866 1.078884 1.099853 34 1 0 -1.726900 0.428182 1.950456 35 1 0 -0.157112 -2.177642 -1.668633 36 1 0 -1.813181 -2.713636 -1.315803 37 1 0 -0.436472 -3.528696 -0.552635 38 1 0 -1.008382 1.180265 -1.368681 39 1 0 -2.756860 0.021764 -2.534259 40 1 0 -5.984100 -1.260594 0.990654 41 1 0 -5.164510 -0.283300 -3.113219 42 1 0 -3.605939 2.119102 2.213732 43 1 0 3.099176 -1.311048 3.219133 44 1 0 -2.864410 4.390476 -1.198552 45 1 0 5.150994 -1.172832 2.196316 46 1 0 3.059640 0.093877 -1.333943 47 1 0 7.278040 -0.440912 1.211346 48 1 0 5.205174 0.821596 -2.340856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072393 3.497850 6.084812 2.958298 0.000000 6 N 2.560200 5.325997 8.704466 3.095225 4.806155 7 N 5.961603 4.635450 6.401104 2.826703 1.353329 8 N 7.156745 4.700225 5.976141 4.774617 2.188342 9 N 9.349088 12.808723 15.744659 9.482307 11.046550 10 C 3.851480 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113084 6.371220 2.391856 3.829769 12 C 3.662311 2.937443 6.370069 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921586 4.126948 6.400773 2.820487 5.019161 15 C 1.745602 4.153152 7.837111 3.015600 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365402 17 C 6.249058 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245371 9.960896 4.363460 5.650370 19 C 6.540180 2.333433 2.343548 4.864215 4.392523 20 C 7.397004 4.108330 2.353686 4.133334 4.590842 21 C 5.939780 3.563756 5.813997 4.190266 1.340830 22 C 1.715963 6.004408 10.143911 5.112459 5.863363 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619200 11.113437 5.147765 6.598892 25 C 7.097412 5.177606 6.301222 4.034962 2.088925 26 C 4.707195 8.721713 12.420622 6.529536 7.780728 27 C 4.968484 8.016252 11.036023 4.832375 6.599824 28 C 6.081089 9.988957 13.518805 7.444098 8.784948 29 C 6.286967 9.376775 12.252581 6.003411 7.754220 30 C 6.760404 10.283996 13.443596 7.219265 8.774048 31 C 8.191662 11.676529 14.704056 8.447235 10.011569 32 H 2.776256 2.367994 6.076461 3.303956 4.076456 33 H 3.337231 3.902753 7.419958 2.566502 2.075226 34 H 3.340733 2.314407 6.389770 3.352057 2.059550 35 H 4.386975 4.975542 6.949690 2.530018 5.200090 36 H 4.788841 3.939984 5.470883 3.111017 5.151856 37 H 3.828926 4.642527 7.093876 3.847499 5.928563 38 H 5.213364 4.583198 6.353563 0.972417 2.490306 39 H 6.455405 4.491476 4.493675 2.327222 3.854538 40 H 6.946830 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398388 42 H 5.817861 3.137370 5.825333 4.845623 2.128278 43 H 2.453020 6.812873 11.102319 6.152053 6.678614 44 H 8.044393 6.180015 6.756030 4.636192 3.129739 45 H 4.441314 8.713329 12.665436 7.041074 8.074426 46 H 4.896160 7.381632 10.107009 3.877560 5.882242 47 H 6.782586 10.856066 14.515833 8.491309 9.721707 48 H 7.107837 9.839743 12.362704 6.143026 8.015057 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611704 10.687324 12.755752 0.000000 10 C 3.201416 2.981321 4.423669 10.328561 0.000000 11 C 2.490732 4.472019 5.863864 10.043899 1.558509 12 C 3.544998 2.429676 3.603195 10.341684 1.548958 13 C 4.650869 3.361914 4.202153 11.775645 1.536027 14 C 3.033655 5.406667 6.925836 10.124818 2.553498 15 C 1.296961 4.929695 6.485444 8.868650 2.546496 16 C 5.508611 4.201116 4.381877 12.881053 2.574649 17 C 5.474173 3.649791 4.515840 12.163738 2.547977 18 C 1.379111 6.024213 7.797126 6.865034 4.409207 19 C 6.841474 5.096208 4.853251 14.179854 3.864428 20 C 6.813718 4.639376 4.973790 13.520317 3.842252 21 C 6.043865 2.199907 1.323091 12.288214 3.533514 22 C 2.313861 6.500648 7.980022 7.767284 4.790542 23 C 7.379797 5.254225 5.111411 14.446208 4.328699 24 C 2.457585 6.733448 8.662279 5.389545 5.512620 25 C 6.438312 1.321959 1.355227 11.791864 4.084918 26 C 3.735699 7.968320 9.812801 4.831762 6.815847 27 C 2.839495 6.454671 8.557855 4.833001 5.541329 28 C 4.873157 8.813166 10.737631 3.509159 7.908019 29 C 4.222187 7.466643 9.599735 3.510362 6.834921 30 C 5.068685 8.590570 10.641503 2.595247 7.917386 31 C 6.469992 9.720553 11.787162 1.159870 9.238577 32 H 3.327667 4.962015 5.977796 10.939022 2.141144 33 H 2.956140 2.719296 4.199480 9.354087 2.163952 34 H 3.981896 3.304716 3.917248 10.983751 2.197569 35 H 2.805749 5.332640 7.109196 9.341755 2.828502 36 H 4.067413 5.511456 6.830733 11.087155 2.770796 37 H 3.275185 6.411638 7.883460 10.193527 3.500324 38 H 3.766401 1.995262 4.085609 9.642692 1.934789 39 H 5.244088 3.549112 4.836474 11.459459 2.711753 40 H 7.577363 5.917050 5.377185 15.022877 4.726189 41 H 7.553298 5.225399 5.578999 13.927122 4.711021 42 H 6.368421 3.227688 2.152230 12.883766 3.923946 43 H 3.356289 7.348491 8.726853 7.732314 5.806784 44 H 7.160899 2.101082 2.149991 11.991544 4.924087 45 H 4.091019 8.426163 10.123668 5.633804 7.124222 46 H 2.469222 5.640127 7.810137 5.651285 4.737370 47 H 5.836285 9.794296 11.659112 3.490957 8.896540 48 H 4.854566 7.550558 9.738396 3.492778 7.147301 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845166 4.491900 17 C 3.563909 3.640743 1.394828 3.624658 4.910495 18 C 3.672390 4.405046 5.888329 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867454 5.831146 20 C 4.741689 4.800295 2.438388 4.687046 6.166244 21 C 4.828879 2.528658 3.455452 6.032662 5.411102 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074822 5.075015 2.792775 5.196201 6.528079 24 C 4.939854 5.514891 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081989 6.530925 6.171122 26 C 6.159712 6.694658 8.324102 6.587927 4.722654 27 C 5.222589 5.699540 7.004527 5.437859 4.124353 28 C 7.352883 7.806945 9.420984 7.672603 5.972204 29 C 6.583859 6.969040 8.272498 6.705553 5.509120 30 C 7.536221 7.927398 9.399590 7.724835 6.301897 31 C 8.916897 9.250596 10.701081 9.038742 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745297 1.089039 2.864447 4.224427 3.066533 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753984 39 H 3.749006 3.882317 2.129819 3.624625 4.935215 40 H 5.163146 5.067391 3.424257 5.650332 6.474471 41 H 5.621927 5.709012 3.422469 5.387529 7.021653 42 H 4.986073 2.864565 3.751031 6.271498 5.564690 43 H 4.950588 5.417273 7.179492 5.814161 3.496140 44 H 6.467930 4.457618 4.880123 7.254462 7.021474 45 H 6.339206 6.913894 8.605728 6.862331 4.846745 46 H 4.577646 5.051805 6.142403 4.720994 3.722650 47 H 8.289026 8.733336 10.412799 8.629370 6.866491 48 H 7.050413 7.368201 8.507819 7.059117 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794998 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151533 6.832458 4.226507 4.784601 22 C 6.653275 7.278618 1.367481 8.008332 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767528 1.475717 9.251504 9.140422 25 C 4.677909 4.178464 7.308247 5.290151 4.840812 26 C 9.121715 9.132129 2.510231 10.487126 10.499421 27 C 8.069269 7.525565 2.483457 9.376085 8.903926 28 C 10.310134 10.120150 3.780602 11.668337 11.500413 29 C 9.387520 8.690670 3.763105 10.676180 10.057466 30 C 10.430799 9.924649 4.269822 11.755864 11.302145 31 C 11.778254 11.143850 5.705176 13.088339 12.510931 32 H 2.753044 3.846052 4.310334 3.981414 4.815998 33 H 4.137738 4.473027 3.612491 5.461309 5.725209 34 H 2.924303 4.162974 4.688569 4.204470 5.161133 35 H 4.570975 3.833104 4.107388 5.593194 4.990924 36 H 3.385751 3.000765 5.355822 4.171954 3.851596 37 H 4.564671 4.627191 4.322438 5.532257 5.581769 38 H 3.997831 2.877103 4.909813 5.046631 4.191062 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405903 4.636696 7.082457 4.054142 5.150416 43 H 7.570227 8.315716 2.212043 8.914959 9.572483 44 H 5.562484 4.717726 8.035623 6.057845 5.271266 45 H 9.260542 9.533792 2.740516 10.626432 10.873824 46 H 7.291218 6.553968 2.671807 8.555943 7.924040 47 H 11.250136 11.155542 4.655327 12.615963 12.533510 48 H 9.712347 8.761014 4.630357 10.947214 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794155 8.841909 0.000000 24 C 7.834521 2.538387 9.781428 0.000000 25 C 2.090525 7.713340 5.337662 8.010232 0.000000 26 C 8.959504 3.032857 11.088844 1.400356 9.212462 27 C 7.902201 3.763372 9.718287 1.400137 7.715966 28 C 9.988497 4.412961 12.186725 2.421563 10.029683 29 C 9.048618 4.946556 10.948254 2.421653 8.669420 30 C 10.029748 5.209000 12.124603 2.794299 9.784510 31 C 11.260975 6.620431 13.396128 4.229676 10.864015 32 H 4.832240 4.221901 4.843604 5.693701 5.970238 33 H 3.240222 3.838546 6.111541 4.607162 3.883934 34 H 2.645197 4.510089 5.149835 5.945729 4.135850 35 H 6.341664 4.878601 5.739965 4.914657 6.512262 36 H 6.020828 5.792182 4.341067 6.411266 6.495006 37 H 6.910526 4.658436 5.957321 5.393465 7.551776 38 H 3.706804 5.654392 5.090492 5.583103 3.187848 39 H 4.603491 7.258902 3.369686 7.386744 4.193922 40 H 4.714020 8.513586 2.161183 9.971238 6.017740 41 H 5.591632 9.418318 2.143918 9.810259 5.318379 42 H 1.080340 6.927805 4.875600 8.203954 3.149902 43 H 7.620457 1.079855 9.811901 2.943068 8.517489 44 H 3.134654 8.551720 5.900654 8.601821 1.080361 45 H 9.176132 2.745999 11.343091 2.161946 9.653870 46 H 7.212927 4.024203 8.803129 2.146125 6.907977 47 H 10.888764 5.076792 13.182737 3.404427 10.992106 48 H 9.315900 5.884828 11.089143 3.404744 8.698516 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435377 32 H 6.804712 6.146843 8.074012 7.525286 8.390099 33 H 5.748068 4.815064 6.820948 6.052696 6.952415 34 H 7.012008 6.349776 8.218298 7.659197 8.504254 35 H 6.209187 4.755818 7.159625 5.936197 7.043505 36 H 7.668928 6.417766 8.736828 7.655984 8.732619 37 H 6.493929 5.651885 7.607658 6.898527 7.785591 38 H 6.942342 5.169736 7.782324 6.244751 7.480577 39 H 8.779721 6.966945 9.660039 8.039438 9.332348 40 H 11.148915 10.203335 12.378841 11.530657 12.554990 41 H 11.191970 9.446556 12.120305 10.521561 11.816800 42 H 9.260690 8.437904 10.372110 9.642162 10.546244 43 H 2.930856 4.299482 4.259552 5.300447 5.284327 44 H 9.807604 8.157159 10.517455 8.991343 10.145444 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266315 3.314919 0.000000 34 H 9.868289 2.595270 1.778606 0.000000 35 H 8.292813 3.058508 4.276903 4.727828 0.000000 36 H 10.020021 2.493837 4.742108 4.532871 1.776047 37 H 9.104503 2.475473 4.896663 4.856703 1.774496 38 H 8.646927 4.034885 2.568280 3.478299 3.477092 39 H 10.482643 4.300055 4.508519 4.619379 3.513600 40 H 13.914146 4.513237 6.141342 4.679417 6.470438 41 H 12.962093 5.791037 6.572841 6.161508 5.545214 42 H 11.825856 4.755014 3.634097 2.541517 6.740116 43 H 6.624521 5.157612 4.669502 5.284457 5.936721 44 H 11.129606 6.907431 4.773922 5.187480 7.119734 45 H 4.583948 6.830191 6.005056 7.066055 6.642550 46 H 4.598456 5.585184 4.269305 5.814637 3.952127 47 H 2.675067 8.948879 7.736472 9.076924 8.160392 48 H 2.675714 8.056722 6.502865 8.162340 6.180730 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139678 4.681538 2.399556 0.000000 40 H 4.982734 6.188878 6.023456 4.948185 0.000000 41 H 4.513163 6.280409 4.739075 2.495003 4.297512 42 H 6.247156 7.042438 4.523538 5.259580 4.309747 43 H 6.831117 5.625389 6.642794 8.316915 9.352785 44 H 7.182425 8.308151 3.712040 4.569609 6.816134 45 H 7.950396 6.657823 7.495611 9.291908 11.200520 46 H 5.623775 5.094730 4.210730 5.939497 9.435443 47 H 9.705774 8.494688 8.828904 10.721140 13.289279 48 H 7.925018 7.345130 6.299369 8.004444 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047900 0.000000 43 H 10.461523 7.598377 0.000000 44 H 5.549828 4.165655 9.358829 0.000000 45 H 11.635810 9.355267 2.296784 10.330645 0.000000 46 H 8.422869 7.817767 4.765069 7.319389 4.294304 47 H 13.173601 11.225838 4.717122 11.489961 2.455645 48 H 10.456944 10.003175 6.316398 8.897188 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189616929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768287064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2407 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000003001 -0.000002021 2 9 0.000000312 -0.000002001 -0.000000372 3 9 -0.000000259 0.000001660 0.000000241 4 8 -0.000000216 0.000001416 0.000000511 5 7 0.000000297 -0.000000769 0.000002540 6 7 -0.000000070 -0.000000405 -0.000001244 7 7 -0.000000115 0.000000506 0.000003715 8 7 0.000000085 -0.000000548 0.000004718 9 7 -0.000000297 0.000001725 -0.000000273 10 6 0.000000000 0.000000153 0.000000234 11 6 0.000000125 -0.000000338 -0.000001504 12 6 0.000000177 -0.000001107 0.000001253 13 6 0.000000005 0.000000571 0.000000120 14 6 -0.000000182 0.000001005 -0.000002678 15 6 0.000000212 -0.000001028 -0.000001666 16 6 0.000000040 -0.000000552 -0.000000037 17 6 -0.000000393 0.000002064 0.000000337 18 6 0.000000199 -0.000001259 -0.000001626 19 6 -0.000000072 -0.000000201 -0.000000212 20 6 -0.000000450 0.000002416 0.000000529 21 6 0.000000299 -0.000001585 0.000003587 22 6 0.000000448 -0.000002767 -0.000001801 23 6 -0.000000047 0.000001328 0.000000238 24 6 0.000000066 -0.000000657 -0.000001236 25 6 0.000000101 0.000000376 0.000004779 26 6 0.000000202 -0.000001424 -0.000001655 27 6 -0.000000141 0.000000764 -0.000000590 28 6 0.000000092 -0.000000833 -0.000001374 29 6 -0.000000226 0.000001380 -0.000000371 30 6 -0.000000094 0.000000581 -0.000000724 31 6 -0.000000158 0.000001256 -0.000000494 32 1 0.000000164 -0.000001226 -0.000001920 33 1 0.000000179 -0.000001297 0.000001388 34 1 0.000000349 -0.000002237 0.000000896 35 1 -0.000000323 0.000001875 -0.000002355 36 1 -0.000000283 0.000001490 -0.000002689 37 1 -0.000000143 0.000000613 -0.000003859 38 1 -0.000000227 0.000001596 0.000001624 39 1 -0.000000426 0.000002925 0.000000612 40 1 0.000000184 -0.000001079 -0.000000282 41 1 -0.000000528 0.000003609 0.000000709 42 1 0.000000362 -0.000002534 0.000003229 43 1 0.000000590 -0.000003745 -0.000001899 44 1 -0.000000151 0.000001404 0.000005636 45 1 0.000000370 -0.000002592 -0.000002102 46 1 -0.000000219 0.000001420 -0.000000343 47 1 0.000000205 -0.000001485 -0.000001667 48 1 -0.000000387 0.000002537 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000063 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 2.09D-11 DEPred=-8.61D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.07932617D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46837 0.53163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 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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 0.000009 0.000004 NO Predicted change in Energy=-1.109761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707108 2.595521 2 9 0 -3.549912 -0.986267 1.770193 3 9 0 -6.992725 -0.953914 -1.394707 4 8 0 -0.814900 0.232500 -1.269203 5 7 0 -2.113618 2.018081 0.699693 6 7 0 1.554235 -1.055079 0.250581 7 7 0 -1.845308 2.724899 -0.422767 8 7 0 -3.653273 3.571428 0.626090 9 7 0 8.627955 0.998975 -1.668109 10 6 0 -1.513031 -0.224051 -0.137159 11 6 0 -0.879500 -1.583699 0.285860 12 6 0 -1.361798 0.816089 1.000605 13 6 0 -2.998513 -0.432729 -0.467578 14 6 0 -0.817883 -2.562542 -0.891200 15 6 0 0.487909 -1.412388 0.896637 16 6 0 -3.943217 -0.798722 0.489555 17 6 0 -3.470729 -0.253369 -1.767727 18 6 0 2.656784 -0.986618 1.076199 19 6 0 -5.286717 -0.979880 0.211868 20 6 0 -4.810244 -0.424931 -2.099542 21 6 0 -3.197523 2.528910 1.301383 22 6 0 2.414572 -1.304181 2.384056 23 6 0 -5.696300 -0.785236 -1.097874 24 6 0 3.951402 -0.574437 0.500168 25 6 0 -2.795532 3.643945 -0.420649 26 6 0 5.149795 -0.724787 1.208862 27 6 0 3.986543 -0.017692 -0.784038 28 6 0 6.354429 -0.319808 0.656990 29 6 0 5.185971 0.388770 -1.347121 30 6 0 6.375617 0.240324 -0.625646 31 6 0 7.621262 0.659676 -1.202553 32 1 0 -1.532484 -2.000846 1.057461 33 1 0 -0.306873 1.078883 1.099865 34 1 0 -1.726911 0.428180 1.950461 35 1 0 -0.157113 -2.177639 -1.668630 36 1 0 -1.813180 -2.713635 -1.315799 37 1 0 -0.436469 -3.528693 -0.552633 38 1 0 -1.008379 1.180270 -1.368670 39 1 0 -2.756857 0.021777 -2.534256 40 1 0 -5.984101 -1.260610 0.990643 41 1 0 -5.164505 -0.283289 -3.113222 42 1 0 -3.605956 2.119096 2.213726 43 1 0 3.099178 -1.311038 3.219135 44 1 0 -2.864399 4.390483 -1.198543 45 1 0 5.150995 -1.172818 2.196319 46 1 0 3.059641 0.093864 -1.333950 47 1 0 7.278040 -0.440904 1.211346 48 1 0 5.205175 0.821578 -2.340867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602024 4.266568 6.291967 0.000000 5 N 5.072390 3.497859 6.084813 2.958297 0.000000 6 N 2.560200 5.325999 8.704466 3.095222 4.806159 7 N 5.961595 4.635461 6.401112 2.826703 1.353329 8 N 7.156743 4.700238 5.976143 4.774614 2.188342 9 N 9.349088 12.808730 15.744655 9.482306 11.046559 10 C 3.851477 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113080 6.371221 2.391856 3.829769 12 C 3.662307 2.937447 6.370068 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855177 14 C 3.921588 4.126940 6.400771 2.820489 5.019161 15 C 1.745602 4.153152 7.837113 3.015598 4.309855 16 C 5.232679 1.352736 3.588040 3.734034 3.365408 17 C 6.249059 3.613902 3.610313 2.745546 3.617928 18 C 2.534772 6.245374 9.960897 4.363456 5.650372 19 C 6.540183 2.333433 2.343548 4.864215 4.392528 20 C 7.397007 4.108330 2.353686 4.133334 4.590840 21 C 5.939780 3.563767 5.813994 4.190263 1.340830 22 C 1.715963 6.004412 10.143913 5.112454 5.863362 23 C 7.495025 3.587925 1.340626 4.989309 4.891365 24 C 3.982237 7.619205 11.113436 5.147763 6.598897 25 C 7.097406 5.177619 6.301232 4.034960 2.088925 26 C 4.707195 8.721718 12.420622 6.529532 7.780729 27 C 4.968484 8.016257 11.036020 4.832374 6.599833 28 C 6.081089 9.988962 13.518804 7.444095 8.784952 29 C 6.286967 9.376780 12.252578 6.003411 7.754231 30 C 6.760404 10.284002 13.443594 7.219263 8.774056 31 C 8.191662 11.676535 14.704054 8.447233 10.011578 32 H 2.776257 2.367989 6.076464 3.303956 4.076456 33 H 3.337221 3.902754 7.419958 2.566504 2.075225 34 H 3.340734 2.314408 6.389767 3.352057 2.059550 35 H 4.386977 4.975535 6.949685 2.530019 5.200090 36 H 4.788843 3.939972 5.470880 3.111021 5.151856 37 H 3.828929 4.642518 7.093875 3.847500 5.928563 38 H 5.213357 4.583201 6.353567 0.972417 2.490303 39 H 6.455405 4.491477 4.493675 2.327222 3.854532 40 H 6.946834 2.570650 2.607926 5.835831 5.080857 41 H 8.349689 5.191227 2.597194 4.752422 5.398384 42 H 5.817866 3.137378 5.825323 4.845619 2.128279 43 H 2.453020 6.812877 11.102322 6.152048 6.678612 44 H 8.044385 6.180029 6.756044 4.636190 3.129739 45 H 4.441314 8.713332 12.665438 7.041070 8.074424 46 H 4.896160 7.381637 10.107007 3.877561 5.882255 47 H 6.782586 10.856070 14.515833 8.491306 9.721709 48 H 7.107838 9.839748 12.362699 6.143027 8.015070 6 7 8 9 10 6 N 0.000000 7 N 5.128208 0.000000 8 N 6.975938 2.255094 0.000000 9 N 7.611704 10.687326 12.755761 0.000000 10 C 3.201417 2.981323 4.423669 10.328563 0.000000 11 C 2.490732 4.472020 5.863865 10.043899 1.558509 12 C 3.545004 2.429676 3.603195 10.341695 1.548958 13 C 4.650869 3.361920 4.202154 11.775645 1.536027 14 C 3.033653 5.406669 6.925835 10.124814 2.553497 15 C 1.296961 4.929693 6.485445 8.868650 2.546496 16 C 5.508611 4.201126 4.381885 12.881056 2.574649 17 C 5.474172 3.649794 4.515834 12.163735 2.547977 18 C 1.379111 6.024208 7.797127 6.865034 4.409207 19 C 6.841475 5.096219 4.853259 14.179855 3.864428 20 C 6.813718 4.639381 4.973785 13.520312 3.842253 21 C 6.043870 2.199906 1.323092 12.288227 3.533512 22 C 2.313861 6.500640 7.980022 7.767284 4.790541 23 C 7.379797 5.254233 5.111412 14.446206 4.328699 24 C 2.457585 6.733445 8.662283 5.389545 5.512621 25 C 6.438311 1.321959 1.355227 11.791866 4.084919 26 C 3.735699 7.968313 9.812802 4.831762 6.815847 27 C 2.839495 6.454673 8.557864 4.833001 5.541332 28 C 4.873157 8.813161 10.737634 3.509159 7.908020 29 C 4.222186 7.466646 9.599745 3.510362 6.834924 30 C 5.068685 8.590569 10.641510 2.595248 7.917388 31 C 6.469992 9.720553 11.787170 1.159870 9.238579 32 H 3.327667 4.962016 5.977798 10.939022 2.141144 33 H 2.956146 2.719294 4.199480 9.354102 2.163952 34 H 3.981905 3.304716 3.917249 10.983766 2.197568 35 H 2.805748 5.332641 7.109194 9.341750 2.828502 36 H 4.067412 5.511461 6.830732 11.087151 2.770796 37 H 3.275182 6.411639 7.883460 10.193520 3.500324 38 H 3.766397 1.995260 4.085605 9.642690 1.934789 39 H 5.244087 3.549110 4.836463 11.459454 2.711753 40 H 7.577364 5.917062 5.377198 15.022879 4.726189 41 H 7.553297 5.225402 5.578990 13.927115 4.711021 42 H 6.368429 3.227688 2.152230 12.883784 3.923943 43 H 3.356289 7.348481 8.726852 7.732315 5.806783 44 H 7.160896 2.101082 2.149990 11.991540 4.924089 45 H 4.091020 8.426153 10.123666 5.633804 7.124221 46 H 2.469221 5.640135 7.810148 5.651284 4.737374 47 H 5.836285 9.794289 11.659114 3.490958 8.896540 48 H 4.854565 7.550566 9.738409 3.492778 7.147304 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897988 3.869877 2.494857 0.000000 16 C 3.169234 3.087476 1.393743 3.845160 4.491901 17 C 3.563912 3.640741 1.394828 3.624661 4.910496 18 C 3.672390 4.405050 5.888329 4.292728 2.217553 19 C 4.449005 4.387779 2.448857 4.867449 5.831147 20 C 4.741691 4.800293 2.438388 4.687047 6.166245 21 C 4.828879 2.528658 3.455450 6.032660 5.411105 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075014 2.792775 5.196199 6.528080 24 C 4.939853 5.514898 7.018400 5.351126 3.585406 25 C 5.612361 3.474526 4.081994 6.530926 6.171120 26 C 6.159712 6.694663 8.324102 6.587927 4.722654 27 C 5.222589 5.699552 7.004528 5.437854 4.124353 28 C 7.352883 7.806952 9.420984 7.672602 5.972204 29 C 6.583858 6.969052 8.272498 6.705547 5.509120 30 C 7.536221 7.927407 9.399590 7.724831 6.301897 31 C 8.916897 9.250607 10.701082 9.038739 7.719117 32 H 1.093512 2.822674 2.633244 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089039 2.864445 4.224427 3.066539 35 H 2.166711 4.187897 3.544120 1.090488 2.753590 36 H 2.171135 4.245990 2.706848 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726464 38 H 3.223911 2.423014 2.715579 3.777950 3.753980 39 H 3.749010 3.882314 2.129819 3.624632 4.935216 40 H 5.163145 5.067392 3.424257 5.650325 6.474472 41 H 5.621930 5.709010 3.422469 5.387532 7.021654 42 H 4.986073 2.864565 3.751025 6.271495 5.564695 43 H 4.950588 5.417273 7.179492 5.814162 3.496140 44 H 6.467931 4.457618 4.880130 7.254464 7.021471 45 H 6.339207 6.913896 8.605728 6.862333 4.846745 46 H 4.577645 5.051819 6.142404 4.720987 3.722649 47 H 8.289026 8.733341 10.412799 8.629370 6.866491 48 H 7.050412 7.368215 8.507819 7.059110 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.794997 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505461 4.151525 6.832463 4.226510 4.784593 22 C 6.653278 7.278618 1.367481 8.008335 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897811 7.767526 1.475717 9.251506 9.140420 25 C 4.677920 4.178465 7.308243 5.290164 4.840815 26 C 9.121717 9.132127 2.510231 10.487128 10.499420 27 C 8.069271 7.525562 2.483457 9.376086 8.903923 28 C 10.310136 10.120148 3.780602 11.668339 11.500411 29 C 9.387522 8.690667 3.763105 10.676181 10.057462 30 C 10.430801 9.924646 4.269822 11.755865 11.302142 31 C 11.778256 11.143847 5.705176 13.088340 12.510927 32 H 2.753044 3.846057 4.310334 3.981415 4.816003 33 H 4.137738 4.473027 3.612494 5.461309 5.725209 34 H 2.924302 4.162971 4.688579 4.204468 5.161129 35 H 4.570969 3.833104 4.107388 5.593187 4.990921 36 H 3.385743 3.000769 5.355822 4.171946 3.851598 37 H 4.564667 4.627195 4.322436 5.532253 5.581772 38 H 3.997835 2.877105 4.909807 5.046635 4.191064 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645652 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405902 4.636685 7.082467 4.054139 5.150404 43 H 7.570230 8.315716 2.212043 8.914962 9.572484 44 H 5.562497 4.717729 8.035616 6.057861 5.271273 45 H 9.260544 9.533791 2.740516 10.626434 10.873823 46 H 7.291220 6.553965 2.671807 8.555944 7.924037 47 H 11.250138 11.155540 4.655327 12.615965 12.533508 48 H 9.712349 8.761010 4.630357 10.947215 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841911 0.000000 24 C 7.834529 2.538387 9.781428 0.000000 25 C 2.090525 7.713334 5.337671 8.010230 0.000000 26 C 8.959510 3.032857 11.088844 1.400356 9.212456 27 C 7.902213 3.763372 9.718285 1.400137 7.715969 28 C 9.988505 4.412961 12.186724 2.421563 10.029678 29 C 9.048632 4.946556 10.948252 2.421653 8.669423 30 C 10.029760 5.209000 12.124601 2.794299 9.784510 31 C 11.260987 6.620432 13.396126 4.229676 10.864016 32 H 4.832240 4.221901 4.843608 5.693701 5.970240 33 H 3.240223 3.838542 6.111541 4.607170 3.883933 34 H 2.645197 4.510096 5.149832 5.945741 4.135850 35 H 6.341662 4.878602 5.739960 4.914655 6.512261 36 H 6.020825 5.792183 4.341064 6.411265 6.495009 37 H 6.910525 4.658437 5.957320 5.393462 7.551777 38 H 3.706800 5.654383 5.090496 5.583098 3.187845 39 H 4.603480 7.258901 3.369686 7.386741 4.193916 40 H 4.714026 8.513590 2.161183 9.971240 6.017755 41 H 5.591621 9.418318 2.143918 9.810256 5.318379 42 H 1.080340 6.927813 4.875590 8.203967 3.149902 43 H 7.620460 1.079855 9.811904 2.943068 8.517482 44 H 3.134654 8.551711 5.900666 8.601814 1.080361 45 H 9.176135 2.745999 11.343092 2.161946 9.653860 46 H 7.212941 4.024203 8.803127 2.146125 6.907984 47 H 10.888770 5.076792 13.182737 3.404427 10.992100 48 H 9.315916 5.884829 11.089140 3.404744 8.698523 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074012 7.525285 8.390099 33 H 5.748072 4.815079 6.820955 6.052712 6.952427 34 H 7.012018 6.349791 8.218310 7.659213 8.504269 35 H 6.209188 4.755813 7.159625 5.936191 7.043502 36 H 7.668928 6.417762 8.736828 7.655979 8.732616 37 H 6.493928 5.651877 7.607656 6.898518 7.785585 38 H 6.942335 5.169734 7.782318 6.244750 7.480573 39 H 8.779717 6.966941 9.660035 8.039433 9.332344 40 H 11.148918 10.203337 12.378844 11.530659 12.554992 41 H 11.191967 9.446551 12.120301 10.521555 11.816795 42 H 9.260702 8.437920 10.372124 9.642180 10.546261 43 H 2.930856 4.299483 4.259552 5.300448 5.284328 44 H 9.807594 8.157158 10.517445 8.991342 10.145439 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266328 3.314914 0.000000 34 H 9.868304 2.595268 1.778606 0.000000 35 H 8.292810 3.058508 4.276907 4.727830 0.000000 36 H 10.020017 2.493837 4.742109 4.532869 1.776047 37 H 9.104496 2.475473 4.896663 4.856703 1.774496 38 H 8.646925 4.034885 2.568279 3.478298 3.477093 39 H 10.482638 4.300060 4.508518 4.619376 3.513603 40 H 13.914148 4.513237 6.141342 4.679415 6.470430 41 H 12.962086 5.791043 6.572840 6.161503 5.545213 42 H 11.825874 4.755014 3.634099 2.541518 6.740114 43 H 6.624522 5.157612 4.669498 5.284463 5.936722 44 H 11.129601 6.907434 4.773920 5.187480 7.119733 45 H 4.583949 6.830192 6.005055 7.066062 6.642553 46 H 4.598456 5.585183 4.269324 5.814654 3.952118 47 H 2.675067 8.948879 7.736477 9.076935 8.160392 48 H 2.675714 8.056721 6.502885 8.162357 6.180722 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813245 0.000000 39 H 3.139688 4.681545 2.399557 0.000000 40 H 4.982724 6.188871 6.023460 4.948185 0.000000 41 H 4.513169 6.280414 4.739078 2.495002 4.297511 42 H 6.247150 7.042437 4.523534 5.259567 4.309747 43 H 6.831117 5.625391 6.642785 8.316913 9.352790 44 H 7.182430 8.308152 3.712038 4.569605 6.816152 45 H 7.950398 6.657826 7.495602 9.291906 11.200524 46 H 5.623768 5.094719 4.210732 5.939493 9.435444 47 H 9.705774 8.494687 8.828897 10.721136 13.289282 48 H 7.925011 7.345119 6.299371 8.004439 11.858936 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461523 7.598387 0.000000 44 H 5.549831 4.165655 9.358818 0.000000 45 H 11.635809 9.355276 2.296783 10.330632 0.000000 46 H 8.422864 7.817784 4.765070 7.319393 4.294304 47 H 13.173597 11.225851 4.717122 11.489949 2.455645 48 H 10.456937 10.003194 6.316399 8.897191 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187276867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765947103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000462 -0.000003004 -0.000001985 2 9 0.000000296 -0.000001965 -0.000000394 3 9 -0.000000248 0.000001670 0.000000261 4 8 -0.000000200 0.000001446 0.000000543 5 7 0.000000072 -0.000000821 0.000002803 6 7 0.000000111 -0.000000315 -0.000001404 7 7 -0.000000013 0.000000408 0.000003432 8 7 0.000000290 -0.000000772 0.000004884 9 7 -0.000000388 0.000001749 -0.000000208 10 6 -0.000000063 0.000000146 0.000000095 11 6 -0.000000007 -0.000000329 -0.000001619 12 6 0.000000196 -0.000001173 0.000001281 13 6 -0.000000108 0.000000570 0.000000075 14 6 -0.000000201 0.000001006 -0.000002713 15 6 0.000000125 -0.000001066 -0.000001506 16 6 0.000000086 -0.000000519 -0.000000101 17 6 -0.000000215 0.000002020 0.000000512 18 6 0.000000117 -0.000001336 -0.000001469 19 6 0.000000090 -0.000000164 -0.000000020 20 6 -0.000000363 0.000002423 0.000000441 21 6 0.000000290 -0.000001361 0.000003611 22 6 0.000000427 -0.000002789 -0.000001791 23 6 -0.000000272 0.000001323 0.000000171 24 6 0.000000140 -0.000000657 -0.000001232 25 6 -0.000000131 0.000000511 0.000004769 26 6 0.000000203 -0.000001546 -0.000001675 27 6 -0.000000139 0.000000872 -0.000000604 28 6 0.000000058 -0.000000949 -0.000001297 29 6 -0.000000317 0.000001468 -0.000000369 30 6 -0.000000202 0.000000597 -0.000000724 31 6 0.000000090 0.000001288 -0.000000617 32 1 0.000000175 -0.000001229 -0.000001898 33 1 0.000000252 -0.000001268 0.000001393 34 1 0.000000344 -0.000002211 0.000000890 35 1 -0.000000322 0.000001880 -0.000002345 36 1 -0.000000258 0.000001500 -0.000002676 37 1 -0.000000138 0.000000605 -0.000003851 38 1 -0.000000237 0.000001529 0.000001623 39 1 -0.000000450 0.000002875 0.000000598 40 1 0.000000146 -0.000001054 -0.000000284 41 1 -0.000000547 0.000003591 0.000000672 42 1 0.000000458 -0.000002460 0.000003128 43 1 0.000000538 -0.000003746 -0.000001971 44 1 -0.000000153 0.000001358 0.000005610 45 1 0.000000378 -0.000002653 -0.000002152 46 1 -0.000000236 0.000001471 -0.000000327 47 1 0.000000248 -0.000001538 -0.000001685 48 1 -0.000000384 0.000002616 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001546 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 0.000000079 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= -3.37D-11 DEPred=-1.11D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.79189794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46584 0.53416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 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-0.00237 D99 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02467 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 -0.00000 -0.00000 -3.11860 D105 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 0.00000 0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 0.00000 -0.01165 D113 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000010 0.000004 NO Predicted change in Energy=-1.514673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707118 2.595516 2 9 0 -3.549908 -0.986249 1.770197 3 9 0 -6.992728 -0.953909 -1.394696 4 8 0 -0.814902 0.232496 -1.269211 5 7 0 -2.113613 2.018081 0.699688 6 7 0 1.554234 -1.055081 0.250578 7 7 0 -1.845315 2.724893 -0.422778 8 7 0 -3.653266 3.571429 0.626097 9 7 0 8.627955 0.998989 -1.668096 10 6 0 -1.513030 -0.224052 -0.137165 11 6 0 -0.879500 -1.583702 0.285854 12 6 0 -1.361790 0.816089 1.000597 13 6 0 -2.998513 -0.432728 -0.467579 14 6 0 -0.817884 -2.562544 -0.891207 15 6 0 0.487908 -1.412392 0.896633 16 6 0 -3.943216 -0.798711 0.489559 17 6 0 -3.470731 -0.253377 -1.767728 18 6 0 2.656783 -0.986622 1.076197 19 6 0 -5.286718 -0.979867 0.211876 20 6 0 -4.810247 -0.424938 -2.099539 21 6 0 -3.197509 2.528914 1.301389 22 6 0 2.414570 -1.304190 2.384054 23 6 0 -5.696302 -0.785233 -1.097867 24 6 0 3.951401 -0.574439 0.500169 25 6 0 -2.795539 3.643940 -0.420653 26 6 0 5.149793 -0.724789 1.208865 27 6 0 3.986543 -0.017690 -0.784035 28 6 0 6.354428 -0.319806 0.656996 29 6 0 5.185971 0.388775 -1.347116 30 6 0 6.375616 0.240329 -0.625639 31 6 0 7.621261 0.659685 -1.202543 32 1 0 -1.532486 -2.000848 1.057454 33 1 0 -0.306864 1.078884 1.099851 34 1 0 -1.726898 0.428181 1.950456 35 1 0 -0.157112 -2.177641 -1.668635 36 1 0 -1.813181 -2.713635 -1.315807 37 1 0 -0.436472 -3.528696 -0.552640 38 1 0 -1.008385 1.180264 -1.368682 39 1 0 -2.756860 0.021761 -2.534260 40 1 0 -5.984101 -1.260590 0.990655 41 1 0 -5.164510 -0.283303 -3.113220 42 1 0 -3.605932 2.119104 2.213739 43 1 0 3.099175 -1.311050 3.219133 44 1 0 -2.864414 4.390475 -1.198549 45 1 0 5.150992 -1.172822 2.196321 46 1 0 3.059641 0.093866 -1.333948 47 1 0 7.278037 -0.440901 1.211352 48 1 0 5.205176 0.821586 -2.340860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602029 4.266568 6.291966 0.000000 5 N 5.072392 3.497846 6.084812 2.958298 0.000000 6 N 2.560200 5.325998 8.704466 3.095225 4.806155 7 N 5.961603 4.635445 6.401099 2.826702 1.353329 8 N 7.156742 4.700221 5.976144 4.774619 2.188342 9 N 9.349088 12.808723 15.744659 9.482308 11.046548 10 C 3.851479 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113086 6.371220 2.391856 3.829769 12 C 3.662310 2.937442 6.370069 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921587 4.126952 6.400774 2.820486 5.019161 15 C 1.745602 4.153152 7.837111 3.015601 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365400 17 C 6.249056 3.613902 3.610313 2.745546 3.617932 18 C 2.534772 6.245371 9.960896 4.363460 5.650370 19 C 6.540179 2.333433 2.343548 4.864214 4.392521 20 C 7.397003 4.108330 2.353686 4.133334 4.590844 21 C 5.939777 3.563753 5.814002 4.190267 1.340830 22 C 1.715963 6.004408 10.143910 5.112459 5.863362 23 C 7.495021 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619200 11.113437 5.147766 6.598891 25 C 7.097412 5.177601 6.301220 4.034963 2.088925 26 C 4.707195 8.721712 12.420622 6.529536 7.780724 27 C 4.968484 8.016253 11.036023 4.832376 6.599826 28 C 6.081089 9.988956 13.518805 7.444098 8.784945 29 C 6.286967 9.376775 12.252582 6.003412 7.754222 30 C 6.760404 10.283996 13.443596 7.219266 8.774047 31 C 8.191662 11.676528 14.704057 8.447235 10.011568 32 H 2.776256 2.367997 6.076460 3.303956 4.076456 33 H 3.337231 3.902752 7.419958 2.566501 2.075226 34 H 3.340730 2.314406 6.389771 3.352057 2.059550 35 H 4.386975 4.975545 6.949691 2.530017 5.200089 36 H 4.788842 3.939988 5.470884 3.111016 5.151856 37 H 3.828927 4.642531 7.093876 3.847499 5.928563 38 H 5.213365 4.583196 6.353561 0.972417 2.490306 39 H 6.455403 4.491477 4.493675 2.327222 3.854541 40 H 6.946829 2.570650 2.607926 5.835831 5.080848 41 H 8.349685 5.191227 2.597194 4.752422 5.398390 42 H 5.817857 3.137369 5.825341 4.845625 2.128279 43 H 2.453020 6.812872 11.102318 6.152053 6.678613 44 H 8.044393 6.180009 6.756026 4.636193 3.129738 45 H 4.441314 8.713327 12.665436 7.041074 8.074420 46 H 4.896160 7.381634 10.107010 3.877563 5.882248 47 H 6.782586 10.856064 14.515833 8.491309 9.721702 48 H 7.107838 9.839744 12.362705 6.143028 8.015061 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975936 2.255094 0.000000 9 N 7.611704 10.687326 12.755750 0.000000 10 C 3.201416 2.981320 4.423670 10.328560 0.000000 11 C 2.490732 4.472018 5.863865 10.043899 1.558509 12 C 3.544997 2.429676 3.603195 10.341682 1.548958 13 C 4.650869 3.361911 4.202155 11.775645 1.536027 14 C 3.033655 5.406665 6.925838 10.124818 2.553497 15 C 1.296961 4.929696 6.485444 8.868650 2.546496 16 C 5.508611 4.201111 4.381877 12.881053 2.574649 17 C 5.474172 3.649790 4.515846 12.163739 2.547977 18 C 1.379111 6.024215 7.797124 6.865034 4.409207 19 C 6.841475 5.096203 4.853251 14.179855 3.864428 20 C 6.813718 4.639373 4.973796 13.520317 3.842252 21 C 6.043864 2.199906 1.323092 12.288211 3.533515 22 C 2.313861 6.500649 7.980020 7.767284 4.790541 23 C 7.379797 5.254221 5.111414 14.446209 4.328699 24 C 2.457585 6.733450 8.662278 5.389545 5.512620 25 C 6.438313 1.321959 1.355227 11.791865 4.084918 26 C 3.735699 7.968319 9.812796 4.831762 6.815845 27 C 2.839495 6.454676 8.557858 4.833002 5.541330 28 C 4.873157 8.813166 10.737626 3.509159 7.908018 29 C 4.222186 7.466648 9.599738 3.510362 6.834922 30 C 5.068685 8.590572 10.641502 2.595248 7.917386 31 C 6.469992 9.720555 11.787160 1.159870 9.238577 32 H 3.327667 4.962014 5.977797 10.939022 2.141144 33 H 2.956139 2.719297 4.199480 9.354085 2.163952 34 H 3.981894 3.304716 3.917247 10.983748 2.197569 35 H 2.805749 5.332638 7.109198 9.341755 2.828502 36 H 4.067413 5.511454 6.830735 11.087155 2.770796 37 H 3.275185 6.411636 7.883461 10.193527 3.500324 38 H 3.766403 1.995261 4.085611 9.642694 1.934789 39 H 5.244087 3.549113 4.836481 11.459460 2.711753 40 H 7.577364 5.917045 5.377183 15.022877 4.726189 41 H 7.553298 5.225398 5.579006 13.927123 4.711021 42 H 6.368420 3.227688 2.152230 12.883761 3.923948 43 H 3.356289 7.348492 8.726849 7.732315 5.806783 44 H 7.160901 2.101082 2.149990 11.991547 4.924087 45 H 4.091020 8.426160 10.123660 5.633804 7.124220 46 H 2.469221 5.640136 7.810144 5.651285 4.737371 47 H 5.836285 9.794294 11.659105 3.490957 8.896538 48 H 4.854565 7.550565 9.738402 3.492778 7.147302 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845168 4.491901 17 C 3.563908 3.640744 1.394828 3.624657 4.910494 18 C 3.672390 4.405044 5.888329 4.292728 2.217553 19 C 4.449006 4.387778 2.448857 4.867456 5.831147 20 C 4.741688 4.800296 2.438388 4.687045 6.166243 21 C 4.828880 2.528658 3.455455 6.032664 5.411102 22 C 3.915542 4.546475 6.180026 4.770696 2.436423 23 C 5.074822 5.075015 2.792775 5.196201 6.528079 24 C 4.939853 5.514889 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081988 6.530925 6.171123 26 C 6.159713 6.694654 8.324101 6.587930 4.722654 27 C 5.222589 5.699541 7.004528 5.437857 4.124353 28 C 7.352883 7.806942 9.420983 7.672604 5.972204 29 C 6.583858 6.969041 8.272498 6.705551 5.509120 30 C 7.536221 7.927396 9.399590 7.724835 6.301897 31 C 8.916897 9.250595 10.701082 9.038743 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745297 1.089039 2.864448 4.224427 3.066532 35 H 2.166711 4.187895 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753986 39 H 3.749004 3.882318 2.129819 3.624622 4.935214 40 H 5.163148 5.067391 3.424257 5.650335 6.474472 41 H 5.621926 5.709013 3.422469 5.387526 7.021652 42 H 4.986075 2.864565 3.751036 6.271501 5.564689 43 H 4.950588 5.417271 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880122 7.254461 7.021475 45 H 6.339207 6.913889 8.605727 6.862335 4.846745 46 H 4.577644 5.051808 6.142404 4.720989 3.722649 47 H 8.289027 8.733331 10.412798 8.629372 6.866491 48 H 7.050412 7.368203 8.507820 7.059113 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505458 4.151539 6.832455 4.226508 4.784608 22 C 6.653274 7.278617 1.367481 8.008331 8.548314 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897809 7.767528 1.475717 9.251504 9.140422 25 C 4.677906 4.178466 7.308247 5.290147 4.840813 26 C 9.121714 9.132128 2.510231 10.487126 10.499421 27 C 8.069270 7.525565 2.483457 9.376086 8.903927 28 C 10.310133 10.120150 3.780602 11.668336 11.500413 29 C 9.387521 8.690671 3.763105 10.676181 10.057467 30 C 10.430799 9.924649 4.269822 11.755864 11.302146 31 C 11.778254 11.143851 5.705176 13.088340 12.510932 32 H 2.753045 3.846050 4.310334 3.981414 4.815996 33 H 4.137737 4.473028 3.612489 5.461309 5.725210 34 H 2.924303 4.162976 4.688566 4.204471 5.161134 35 H 4.570977 3.833103 4.107388 5.593195 4.990923 36 H 3.385754 3.000762 5.355823 4.171957 3.851594 37 H 4.564674 4.627189 4.322438 5.532260 5.581767 38 H 3.997830 2.877102 4.909815 5.046629 4.191060 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405907 4.636704 7.082453 4.054148 5.150426 43 H 7.570226 8.315715 2.212043 8.914957 9.572482 44 H 5.562479 4.717727 8.035625 6.057840 5.271266 45 H 9.260541 9.533791 2.740516 10.626431 10.873823 46 H 7.291219 6.553969 2.671807 8.555944 7.924041 47 H 11.250135 11.155542 4.655327 12.615962 12.533510 48 H 9.712348 8.761015 4.630357 10.947215 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881881 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834518 2.538387 9.781428 0.000000 25 C 2.090524 7.713340 5.337661 8.010233 0.000000 26 C 8.959498 3.032857 11.088843 1.400356 9.212460 27 C 7.902202 3.763372 9.718287 1.400137 7.715971 28 C 9.988491 4.412960 12.186725 2.421563 10.029681 29 C 9.048619 4.946556 10.948255 2.421653 8.669424 30 C 10.029745 5.209000 12.124603 2.794299 9.784512 31 C 11.260972 6.620432 13.396128 4.229676 10.864016 32 H 4.832241 4.221901 4.843604 5.693701 5.970238 33 H 3.240221 3.838545 6.111541 4.607160 3.883934 34 H 2.645196 4.510086 5.149836 5.945727 4.135850 35 H 6.341665 4.878602 5.739965 4.914657 6.512262 36 H 6.020831 5.792183 4.341067 6.411266 6.495005 37 H 6.910527 4.658437 5.957322 5.393465 7.551776 38 H 3.706805 5.654393 5.090490 5.583105 3.187848 39 H 4.603498 7.258902 3.369686 7.386744 4.193926 40 H 4.714020 8.513585 2.161183 9.971238 6.017735 41 H 5.591639 9.418317 2.143918 9.810259 5.318381 42 H 1.080340 6.927799 4.875607 8.203949 3.149902 43 H 7.620452 1.079855 9.811900 2.943068 8.517489 44 H 3.134654 8.551721 5.900650 8.601823 1.080361 45 H 9.176123 2.745998 11.343090 2.161946 9.653865 46 H 7.212933 4.024204 8.803130 2.146125 6.907986 47 H 10.888755 5.076791 13.182737 3.404427 10.992102 48 H 9.315904 5.884829 11.089144 3.404744 8.698523 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074012 7.525285 8.390099 33 H 5.748063 4.815065 6.820943 6.052696 6.952412 34 H 7.012002 6.349776 8.218294 7.659196 8.504251 35 H 6.209189 4.755816 7.159627 5.936194 7.043505 36 H 7.668930 6.417764 8.736830 7.655982 8.732619 37 H 6.493932 5.651881 7.607661 6.898524 7.785591 38 H 6.942343 5.169740 7.782325 6.244754 7.480579 39 H 8.779720 6.966946 9.660039 8.039439 9.332349 40 H 11.148914 10.203336 12.378840 11.530658 12.554990 41 H 11.191970 9.446556 12.120305 10.521562 11.816800 42 H 9.260682 8.437904 10.372102 9.642161 10.546240 43 H 2.930856 4.299483 4.259552 5.300448 5.284327 44 H 9.807603 8.157166 10.517454 8.991349 10.145447 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266312 3.314920 0.000000 34 H 9.868286 2.595271 1.778606 0.000000 35 H 8.292814 3.058508 4.276902 4.727828 0.000000 36 H 10.020021 2.493837 4.742108 4.532872 1.776047 37 H 9.104503 2.475473 4.896663 4.856703 1.774496 38 H 8.646930 4.034885 2.568280 3.478300 3.477091 39 H 10.482644 4.300053 4.508520 4.619381 3.513597 40 H 13.914146 4.513238 6.141341 4.679417 6.470441 41 H 12.962094 5.791035 6.572841 6.161509 5.545212 42 H 11.825851 4.755016 3.634096 2.541517 6.740119 43 H 6.624521 5.157612 4.669501 5.284453 5.936722 44 H 11.129609 6.907430 4.773923 5.187480 7.119733 45 H 4.583949 6.830192 6.005050 7.066048 6.642554 46 H 4.598456 5.585183 4.269309 5.814640 3.952121 47 H 2.675067 8.948879 7.736467 9.076918 8.160395 48 H 2.675714 8.056721 6.502867 8.162341 6.180726 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139674 4.681534 2.399556 0.000000 40 H 4.982738 6.188881 6.023454 4.948185 0.000000 41 H 4.513160 6.280406 4.739074 2.495002 4.297511 42 H 6.247161 7.042441 4.523540 5.259588 4.309751 43 H 6.831117 5.625390 6.642796 8.316914 9.352783 44 H 7.182424 8.308150 3.712040 4.569612 6.816127 45 H 7.950400 6.657828 7.495611 9.291908 11.200519 46 H 5.623770 5.094723 4.210737 5.939498 9.435444 47 H 9.705777 8.494692 8.828904 10.721140 13.289278 48 H 7.925014 7.345125 6.299374 8.004445 11.858936 41 42 43 44 45 41 H 0.000000 42 H 6.047910 0.000000 43 H 10.461522 7.598370 0.000000 44 H 5.549829 4.165655 9.358830 0.000000 45 H 11.635809 9.355256 2.296782 10.330641 0.000000 46 H 8.422870 7.817771 4.765070 7.319400 4.294304 47 H 13.173601 11.225827 4.717121 11.489959 2.455645 48 H 10.456945 10.003177 6.316399 8.897197 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190035039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768705203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3183 2873. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000467 -0.000002959 -0.000001954 2 9 0.000000292 -0.000002028 -0.000000421 3 9 -0.000000286 0.000001665 0.000000228 4 8 -0.000000209 0.000001462 0.000000494 5 7 0.000000045 -0.000000769 0.000002871 6 7 0.000000060 -0.000000385 -0.000001445 7 7 0.000000097 0.000000555 0.000003617 8 7 0.000000116 -0.000000781 0.000004832 9 7 -0.000000256 0.000001736 -0.000000302 10 6 -0.000000063 0.000000168 0.000000087 11 6 0.000000020 -0.000000376 -0.000001566 12 6 0.000000179 -0.000001145 0.000001242 13 6 -0.000000145 0.000000511 0.000000172 14 6 -0.000000197 0.000001006 -0.000002683 15 6 0.000000107 -0.000001059 -0.000001573 16 6 0.000000160 -0.000000509 -0.000000178 17 6 -0.000000287 0.000002076 0.000000471 18 6 0.000000170 -0.000001295 -0.000001424 19 6 0.000000045 -0.000000238 -0.000000055 20 6 -0.000000324 0.000002486 0.000000427 21 6 0.000000268 -0.000001570 0.000003501 22 6 0.000000385 -0.000002771 -0.000001787 23 6 -0.000000231 0.000001279 0.000000248 24 6 0.000000106 -0.000000652 -0.000001244 25 6 0.000000010 0.000000581 0.000004723 26 6 0.000000231 -0.000001493 -0.000001617 27 6 -0.000000119 0.000000843 -0.000000634 28 6 0.000000124 -0.000000874 -0.000001447 29 6 -0.000000164 0.000001451 -0.000000338 30 6 -0.000000081 0.000000591 -0.000000767 31 6 -0.000000292 0.000001221 -0.000000422 32 1 0.000000180 -0.000001227 -0.000001904 33 1 0.000000229 -0.000001285 0.000001395 34 1 0.000000352 -0.000002232 0.000000896 35 1 -0.000000326 0.000001876 -0.000002350 36 1 -0.000000256 0.000001501 -0.000002670 37 1 -0.000000141 0.000000606 -0.000003844 38 1 -0.000000197 0.000001522 0.000001640 39 1 -0.000000442 0.000002949 0.000000635 40 1 0.000000163 -0.000001101 -0.000000284 41 1 -0.000000562 0.000003628 0.000000687 42 1 0.000000418 -0.000002504 0.000003092 43 1 0.000000542 -0.000003743 -0.000001961 44 1 -0.000000122 0.000001408 0.000005630 45 1 0.000000371 -0.000002627 -0.000002149 46 1 -0.000000243 0.000001469 -0.000000322 47 1 0.000000206 -0.000001538 -0.000001688 48 1 -0.000000400 0.000002570 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -7.23D-11 DEPred=-1.51D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.13146400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81844 0.18156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92160 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 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 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.863745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707087 2.595534 2 9 0 -3.549911 -0.986291 1.770192 3 9 0 -6.992724 -0.953920 -1.394708 4 8 0 -0.814899 0.232496 -1.269196 5 7 0 -2.113624 2.018084 0.699684 6 7 0 1.554236 -1.055076 0.250587 7 7 0 -1.845292 2.724903 -0.422771 8 7 0 -3.653283 3.571425 0.626048 9 7 0 8.627956 0.998969 -1.668118 10 6 0 -1.513033 -0.224053 -0.137153 11 6 0 -0.879498 -1.583698 0.285873 12 6 0 -1.361808 0.816092 1.000608 13 6 0 -2.998513 -0.432735 -0.467574 14 6 0 -0.817882 -2.562547 -0.891181 15 6 0 0.487911 -1.412380 0.896648 16 6 0 -3.943216 -0.798737 0.489556 17 6 0 -3.470729 -0.253363 -1.767722 18 6 0 2.656787 -0.986610 1.076203 19 6 0 -5.286716 -0.979896 0.211867 20 6 0 -4.810244 -0.424925 -2.099538 21 6 0 -3.197543 2.528909 1.301351 22 6 0 2.414578 -1.304164 2.384063 23 6 0 -5.696299 -0.785242 -1.097873 24 6 0 3.951405 -0.574434 0.500168 25 6 0 -2.795520 3.643945 -0.420673 26 6 0 5.149804 -0.724835 1.208839 27 6 0 3.986537 -0.017641 -0.784018 28 6 0 6.354439 -0.319859 0.656965 29 6 0 5.185964 0.388819 -1.347102 30 6 0 6.375618 0.240322 -0.625650 31 6 0 7.621263 0.659671 -1.202559 32 1 0 -1.532480 -2.000842 1.057478 33 1 0 -0.306884 1.078887 1.099879 34 1 0 -1.726932 0.428187 1.950461 35 1 0 -0.157113 -2.177647 -1.668614 36 1 0 -1.813180 -2.713643 -1.315778 37 1 0 -0.436466 -3.528696 -0.552610 38 1 0 -1.008368 1.180268 -1.368661 39 1 0 -2.756858 0.021791 -2.534247 40 1 0 -5.984099 -1.260636 0.990640 41 1 0 -5.164506 -0.283274 -3.113217 42 1 0 -3.605994 2.119095 2.213685 43 1 0 3.099185 -1.311013 3.219140 44 1 0 -2.864373 4.390483 -1.198568 45 1 0 5.151009 -1.172907 2.196278 46 1 0 3.059629 0.093954 -1.333912 47 1 0 7.278055 -0.440995 1.211302 48 1 0 5.205163 0.821665 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751845 4.676601 0.000000 4 O 4.602019 4.266569 6.291967 0.000000 5 N 5.072391 3.497881 6.084809 2.958293 0.000000 6 N 2.560200 5.325998 8.704467 3.095220 4.806163 7 N 5.961586 4.635490 6.401129 2.826701 1.353329 8 N 7.156750 4.700269 5.976125 4.774602 2.188342 9 N 9.349086 12.808735 15.744655 9.482306 11.046566 10 C 3.851476 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113070 6.371225 2.391855 3.829770 12 C 3.662308 2.937454 6.370062 2.406596 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921589 4.126921 6.400772 2.820490 5.019161 15 C 1.745602 4.153148 7.837116 3.015594 4.309856 16 C 5.232681 1.352736 3.588040 3.734035 3.365418 17 C 6.249064 3.613902 3.610313 2.745546 3.617914 18 C 2.534771 6.245376 9.960900 4.363453 5.650378 19 C 6.540187 2.333433 2.343549 4.864215 4.392535 20 C 7.397013 4.108330 2.353686 4.133334 4.590827 21 C 5.939791 3.563791 5.813968 4.190252 1.340830 22 C 1.715963 6.004416 10.143919 5.112450 5.863367 23 C 7.495031 3.587924 1.340627 4.989309 4.891360 24 C 3.982237 7.619208 11.113438 5.147760 6.598904 25 C 7.097403 5.177652 6.301240 4.034952 2.088925 26 C 4.707195 8.721727 12.420625 6.529535 7.780761 27 C 4.968482 8.016254 11.036019 4.832366 6.599812 28 C 6.081089 9.988971 13.518807 7.444098 8.784981 29 C 6.286965 9.376778 12.252577 6.003405 7.754214 30 C 6.760402 10.284006 13.443594 7.219263 8.774063 31 C 8.191661 11.676539 14.704054 8.447233 10.011586 32 H 2.776256 2.367975 6.076473 3.303957 4.076458 33 H 3.337212 3.902756 7.419954 2.566509 2.075225 34 H 3.340747 2.314411 6.389753 3.352058 2.059551 35 H 4.386977 4.975519 6.949683 2.530021 5.200089 36 H 4.788844 3.939948 5.470880 3.111024 5.151854 37 H 3.828931 4.642496 7.093878 3.847502 5.928563 38 H 5.213344 4.583210 6.353577 0.972417 2.490297 39 H 6.455410 4.491476 4.493675 2.327221 3.854510 40 H 6.946837 2.570649 2.607927 5.835831 5.080869 41 H 8.349697 5.191227 2.597194 4.752422 5.398365 42 H 5.817888 3.137396 5.825278 4.845609 2.128279 43 H 2.453021 6.812883 11.102330 6.152043 6.678617 44 H 8.044378 6.180064 6.756063 4.636183 3.129739 45 H 4.441315 8.713345 12.665440 7.041074 8.074473 46 H 4.896157 7.381626 10.107004 3.877544 5.882205 47 H 6.782587 10.856084 14.515836 8.491311 9.721752 48 H 7.107835 9.839743 12.362697 6.143018 8.015036 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975940 2.255094 0.000000 9 N 7.611704 10.687313 12.755765 0.000000 10 C 3.201419 2.981327 4.423663 10.328567 0.000000 11 C 2.490732 4.472021 5.863863 10.043900 1.558510 12 C 3.545013 2.429676 3.603195 10.341708 1.548957 13 C 4.650870 3.361934 4.202146 11.775647 1.536027 14 C 3.033652 5.406672 6.925828 10.124815 2.553497 15 C 1.296961 4.929687 6.485447 8.868650 2.546496 16 C 5.508611 4.201150 4.381896 12.881058 2.574649 17 C 5.474175 3.649796 4.515802 12.163735 2.547978 18 C 1.379111 6.024198 7.797134 6.865033 4.409209 19 C 6.841475 5.096244 4.853264 14.179857 3.864428 20 C 6.813720 4.639386 4.973750 13.520311 3.842253 21 C 6.043878 2.199907 1.323092 12.288242 3.533506 22 C 2.313861 6.500630 7.980032 7.767282 4.790542 23 C 7.379798 5.254249 5.111396 14.446206 4.328699 24 C 2.457585 6.733434 8.662290 5.389545 5.512624 25 C 6.438305 1.321959 1.355227 11.791854 4.084919 26 C 3.735695 7.968326 9.812840 4.831762 6.815855 27 C 2.839501 6.454633 8.557834 4.833001 5.541327 28 C 4.873154 8.813172 10.737669 3.509160 7.908028 29 C 4.222191 7.466609 9.599718 3.510362 6.834922 30 C 5.068686 8.590557 10.641516 2.595248 7.917392 31 C 6.469993 9.720541 11.787175 1.159870 9.238583 32 H 3.327666 4.962021 5.977801 10.939022 2.141145 33 H 2.956157 2.719288 4.199482 9.354120 2.163953 34 H 3.981923 3.304716 3.917250 10.983789 2.197567 35 H 2.805746 5.332642 7.109184 9.341752 2.828502 36 H 4.067411 5.511468 6.830721 11.087152 2.770795 37 H 3.275182 6.411641 7.883455 10.193520 3.500324 38 H 3.766387 1.995256 4.085593 9.642681 1.934790 39 H 5.244090 3.549098 4.836419 11.459452 2.711753 40 H 7.577363 5.917091 5.377215 15.022881 4.726188 41 H 7.553301 5.225401 5.578943 13.927113 4.711022 42 H 6.368446 3.227689 2.152229 12.883812 3.923935 43 H 3.356289 7.348468 8.726864 7.732310 5.806784 44 H 7.160885 2.101082 2.149990 11.991517 4.924090 45 H 4.091011 8.426183 10.123727 5.633805 7.124231 46 H 2.469233 5.640064 7.810085 5.651284 4.737362 47 H 5.836281 9.794313 11.659167 3.490958 8.896551 48 H 4.854572 7.550509 9.738358 3.492777 7.147298 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526386 2.528622 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897992 3.869878 2.494857 0.000000 16 C 3.169230 3.087477 1.393743 3.845149 4.491900 17 C 3.563920 3.640732 1.394828 3.624672 4.910501 18 C 3.672389 4.405060 5.888331 4.292726 2.217553 19 C 4.449003 4.387777 2.448857 4.867441 5.831148 20 C 4.741699 4.800285 2.438388 4.687057 6.166250 21 C 4.828878 2.528658 3.455437 6.032653 5.411110 22 C 3.915542 4.546485 6.180030 4.770697 2.436423 23 C 5.074826 5.075008 2.792774 5.196199 6.528083 24 C 4.939854 5.514910 7.018401 5.351125 3.585406 25 C 5.612361 3.474525 4.082000 6.530924 6.171116 26 C 6.159707 6.694693 8.324107 6.587909 4.722650 27 C 5.222595 5.699544 7.004525 5.437874 4.124356 28 C 7.352879 7.806980 9.420989 7.672587 5.972202 29 C 6.583864 6.969048 8.272496 6.705565 5.509123 30 C 7.536221 7.927421 9.399592 7.724832 6.301897 31 C 8.916898 9.250621 10.701084 9.038740 7.719117 32 H 1.093512 2.822673 2.633249 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181564 2.622863 34 H 2.745301 1.089040 2.864437 4.224428 3.066551 35 H 2.166711 4.187900 3.544117 1.090488 2.753590 36 H 2.171135 4.245988 2.706845 1.092579 3.447192 37 H 2.163874 4.705946 4.019489 1.092498 2.726466 38 H 3.223910 2.423010 2.715586 3.777953 3.753971 39 H 3.749021 3.882303 2.129819 3.624651 4.935222 40 H 5.163140 5.067393 3.424257 5.650312 6.474471 41 H 5.621940 5.709000 3.422469 5.387547 7.021661 42 H 4.986072 2.864567 3.751003 6.271486 5.564707 43 H 4.950588 5.417280 7.179496 5.814163 3.496140 44 H 6.467931 4.457617 4.880141 7.254463 7.021464 45 H 6.339196 6.913937 8.605735 6.862300 4.846738 46 H 4.577656 5.051789 6.142396 4.721027 3.722656 47 H 8.289020 8.733378 10.412807 8.629346 6.866487 48 H 7.050421 7.368199 8.507814 7.059139 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628687 6.794999 0.000000 19 C 1.383807 2.782882 7.990392 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505463 4.151491 6.832477 4.226503 4.784556 22 C 6.653281 7.278622 1.367481 8.008340 8.548320 23 C 2.365040 2.384272 8.633724 1.386026 1.385010 24 C 7.897813 7.767527 1.475717 9.251508 9.140422 25 C 4.677943 4.178452 7.308237 5.290186 4.840806 26 C 9.121724 9.132130 2.510230 10.487134 10.499422 27 C 8.069268 7.525560 2.483457 9.376084 8.903922 28 C 10.310142 10.120151 3.780601 11.668344 11.500412 29 C 9.387520 8.690665 3.763104 10.676180 10.057461 30 C 10.430804 9.924647 4.269821 11.755867 11.302142 31 C 11.778259 11.143847 5.705175 13.088343 12.510927 32 H 2.753042 3.846069 4.310333 3.981417 4.816015 33 H 4.137738 4.473023 3.612504 5.461308 5.725204 34 H 2.924295 4.162959 4.688600 4.204459 5.161115 35 H 4.570959 3.833111 4.107386 5.593178 4.990927 36 H 3.385727 3.000783 5.355821 4.171934 3.851611 37 H 4.564655 4.627208 4.322435 5.532245 5.581784 38 H 3.997844 2.877111 4.909794 5.046646 4.191072 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865254 8.645653 1.082425 3.409625 41 H 3.838909 2.163362 8.900480 3.399471 1.083103 42 H 3.405890 4.636643 7.082492 4.054115 5.150354 43 H 7.570236 8.315719 2.212043 8.914969 9.572489 44 H 5.562524 4.717723 8.035604 6.057891 5.271273 45 H 9.260552 9.533794 2.740514 10.626441 10.873825 46 H 7.291212 6.553960 2.671807 8.555937 7.924034 47 H 11.250147 11.155543 4.655327 12.615973 12.533511 48 H 9.712344 8.761007 4.630357 10.947211 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794127 8.841916 0.000000 24 C 7.834545 2.538386 9.781429 0.000000 25 C 2.090525 7.713329 5.337679 8.010223 0.000000 26 C 8.959555 3.032860 11.088847 1.400356 9.212477 27 C 7.902195 3.763367 9.718283 1.400137 7.715928 28 C 9.988547 4.412961 12.186727 2.421563 10.029696 29 C 9.048618 4.946552 10.948251 2.421653 8.669384 30 C 10.029775 5.208997 12.124602 2.794299 9.784501 31 C 11.261003 6.620429 13.396126 4.229676 10.864005 32 H 4.832242 4.221901 4.843616 5.693700 5.970245 33 H 3.240226 3.838543 6.111537 4.607184 3.883930 34 H 2.645199 4.510116 5.149818 5.945764 4.135851 35 H 6.341654 4.878602 5.739958 4.914654 6.512256 36 H 6.020812 5.792183 4.341063 6.411264 6.495009 37 H 6.910520 4.658437 5.957322 5.393460 7.551776 38 H 3.706789 5.654370 5.090506 5.583086 3.187836 39 H 4.603439 7.258903 3.369686 7.386741 4.193887 40 H 4.714030 8.513595 2.161184 9.971242 6.017786 41 H 5.591576 9.418323 2.143918 9.810258 5.318359 42 H 1.080340 6.927844 4.875548 8.203994 3.149902 43 H 7.620479 1.079855 9.811910 2.943066 8.517476 44 H 3.134654 8.551700 5.900684 8.601799 1.080361 45 H 9.176201 2.746006 11.343095 2.161946 9.653902 46 H 7.212893 4.024197 8.803123 2.146125 6.907910 47 H 10.888829 5.076795 13.182741 3.404427 10.992133 48 H 9.315881 5.884823 11.089137 3.404744 8.698460 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074007 7.525289 8.390098 33 H 5.748107 4.815070 6.820988 6.052709 6.952444 34 H 7.012058 6.349793 8.218349 7.659218 8.504291 35 H 6.209168 4.755836 7.159609 5.936211 7.043503 36 H 7.668911 6.417781 8.736813 7.655996 8.732617 37 H 6.493901 5.651903 7.607634 6.898541 7.785585 38 H 6.942335 5.169707 7.782318 6.244727 7.480563 39 H 8.779718 6.966939 9.660036 8.039431 9.332343 40 H 11.148924 10.203334 12.378849 11.530657 12.554994 41 H 11.191968 9.446551 12.120301 10.521555 11.816794 42 H 9.260759 8.437914 10.372179 9.642178 10.546289 43 H 2.930862 4.299474 4.259554 5.300438 5.284322 44 H 9.807606 8.157107 10.517453 8.991291 10.145419 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266346 3.314908 0.000000 34 H 9.868327 2.595267 1.778606 0.000000 35 H 8.292811 3.058508 4.276914 4.727833 0.000000 36 H 10.020019 2.493837 4.742110 4.532864 1.776047 37 H 9.104496 2.475472 4.896665 4.856705 1.774496 38 H 8.646916 4.034886 2.568277 3.478295 3.477096 39 H 10.482637 4.300074 4.508514 4.619363 3.513619 40 H 13.914150 4.513235 6.141341 4.679407 6.470418 41 H 12.962085 5.791058 6.572834 6.161488 5.545224 42 H 11.825902 4.755014 3.634106 2.541522 6.740105 43 H 6.624516 5.157612 4.669496 5.284483 5.936722 44 H 11.129580 6.907440 4.773917 5.187481 7.119728 45 H 4.583949 6.830180 6.005103 7.066116 6.642519 46 H 4.598456 5.585192 4.269290 5.814635 3.952167 47 H 2.675067 8.948872 7.736521 9.076983 8.160368 48 H 2.675714 8.056729 6.502869 8.162350 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976564 4.813247 0.000000 39 H 3.139713 4.681566 2.399557 0.000000 40 H 4.982707 6.188857 6.023471 4.948185 0.000000 41 H 4.513188 6.280432 4.739084 2.495003 4.297512 42 H 6.247132 7.042431 4.523523 5.259523 4.309733 43 H 6.831118 5.625393 6.642770 8.316915 9.352797 44 H 7.182434 8.308152 3.712030 4.569581 6.816191 45 H 7.950367 6.657778 7.495609 9.291907 11.200531 46 H 5.623806 5.094772 4.210687 5.939489 9.435437 47 H 9.705751 8.494652 8.828902 10.721137 13.289290 48 H 7.925041 7.345158 6.299340 8.004435 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047828 0.000000 43 H 10.461529 7.598422 0.000000 44 H 5.549820 4.165655 9.358805 0.000000 45 H 11.635808 9.355356 2.296802 10.330665 0.000000 46 H 8.422864 7.817747 4.765057 7.319309 4.294304 47 H 13.173598 11.225924 4.717128 11.489974 2.455646 48 H 10.456936 10.003171 6.316386 8.897114 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4186333052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765003178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3521 3021. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000560 -0.000003040 -0.000001871 2 9 0.000000330 -0.000002007 -0.000000334 3 9 -0.000000036 0.000001670 0.000000308 4 8 -0.000000164 0.000001397 0.000000740 5 7 0.000000320 -0.000000920 0.000002623 6 7 0.000000099 -0.000000227 -0.000001494 7 7 -0.000000161 0.000000468 0.000003657 8 7 0.000000231 -0.000000648 0.000005015 9 7 -0.000000215 0.000001772 -0.000000263 10 6 -0.000000054 0.000000143 -0.000000140 11 6 -0.000000101 -0.000000297 -0.000001680 12 6 0.000000246 -0.000001162 0.000001526 13 6 0.000000006 0.000000593 0.000000173 14 6 -0.000000171 0.000001049 -0.000002637 15 6 0.000000137 -0.000001119 -0.000001587 16 6 -0.000000128 -0.000000543 -0.000000247 17 6 -0.000000210 0.000001980 0.000000528 18 6 0.000000219 -0.000001427 -0.000001478 19 6 0.000000311 -0.000000190 0.000000116 20 6 -0.000000360 0.000002454 0.000000475 21 6 0.000000137 -0.000001274 0.000003577 22 6 0.000000302 -0.000002766 -0.000001878 23 6 -0.000000556 0.000001330 0.000000004 24 6 0.000000055 -0.000000602 -0.000001242 25 6 -0.000000026 0.000000478 0.000004540 26 6 0.000000156 -0.000001565 -0.000001598 27 6 -0.000000117 0.000000797 -0.000000562 28 6 0.000000195 -0.000000839 -0.000001347 29 6 -0.000000305 0.000001450 -0.000000469 30 6 -0.000000122 0.000000579 -0.000000687 31 6 -0.000000222 0.000001213 -0.000000505 32 1 0.000000090 -0.000001143 -0.000001929 33 1 0.000000219 -0.000001283 0.000001384 34 1 0.000000384 -0.000002232 0.000000925 35 1 -0.000000301 0.000001900 -0.000002395 36 1 -0.000000242 0.000001499 -0.000002672 37 1 -0.000000125 0.000000618 -0.000003851 38 1 -0.000000290 0.000001490 0.000001592 39 1 -0.000000513 0.000002868 0.000000542 40 1 0.000000101 -0.000001051 -0.000000323 41 1 -0.000000525 0.000003597 0.000000670 42 1 0.000000512 -0.000002572 0.000003130 43 1 0.000000513 -0.000003740 -0.000001925 44 1 -0.000000153 0.000001379 0.000005624 45 1 0.000000382 -0.000002571 -0.000002161 46 1 -0.000000237 0.000001433 -0.000000335 47 1 0.000000214 -0.000001499 -0.000001675 48 1 -0.000000385 0.000002558 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000057 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= 6.14D-11 DEPred=-3.86D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.00613582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90658753D-03 Quartic linear search produced a step of -0.85684. Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 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2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 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D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.503356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707094 2.595524 2 9 0 -3.549919 -0.986275 1.770184 3 9 0 -6.992712 -0.953933 -1.394738 4 8 0 -0.814896 0.232526 -1.269187 5 7 0 -2.113636 2.018085 0.699718 6 7 0 1.554238 -1.055067 0.250583 7 7 0 -1.845322 2.724916 -0.422733 8 7 0 -3.653307 3.571416 0.626115 9 7 0 8.627967 0.998922 -1.668137 10 6 0 -1.513032 -0.224037 -0.137152 11 6 0 -0.879497 -1.583686 0.285862 12 6 0 -1.361809 0.816095 1.000622 13 6 0 -2.998510 -0.432721 -0.467580 14 6 0 -0.817876 -2.562523 -0.891202 15 6 0 0.487911 -1.412374 0.896640 16 6 0 -3.943218 -0.798725 0.489545 17 6 0 -3.470719 -0.253359 -1.767731 18 6 0 2.656788 -0.986608 1.076200 19 6 0 -5.286715 -0.979892 0.211848 20 6 0 -4.810230 -0.424928 -2.099555 21 6 0 -3.197552 2.528896 1.301401 22 6 0 2.414576 -1.304171 2.384058 23 6 0 -5.696291 -0.785246 -1.097896 24 6 0 3.951408 -0.574436 0.500166 25 6 0 -2.795557 3.643951 -0.420616 26 6 0 5.149796 -0.724749 1.208876 27 6 0 3.986554 -0.017739 -0.784061 28 6 0 6.354432 -0.319783 0.656997 29 6 0 5.185983 0.388710 -1.347151 30 6 0 6.375625 0.240299 -0.625661 31 6 0 7.621271 0.659636 -1.202575 32 1 0 -1.532481 -2.000837 1.057460 33 1 0 -0.306886 1.078896 1.099888 34 1 0 -1.726922 0.428175 1.950474 35 1 0 -0.157109 -2.177613 -1.668631 36 1 0 -1.813173 -2.713620 -1.315801 37 1 0 -0.436456 -3.528674 -0.552639 38 1 0 -1.008384 1.180294 -1.368652 39 1 0 -2.756845 0.021796 -2.534254 40 1 0 -5.984102 -1.260632 0.990617 41 1 0 -5.164486 -0.283284 -3.113238 42 1 0 -3.605989 2.119067 2.213736 43 1 0 3.099181 -1.311033 3.219136 44 1 0 -2.864424 4.390497 -1.198503 45 1 0 5.150992 -1.172740 2.196351 46 1 0 3.059656 0.093790 -1.333984 47 1 0 7.278039 -0.440851 1.211364 48 1 0 5.205191 0.821480 -2.340913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447087 0.000000 3 F 8.751842 4.676601 0.000000 4 O 4.602018 4.266568 6.291967 0.000000 5 N 5.072386 3.497854 6.084818 2.958298 0.000000 6 N 2.560201 5.326006 8.704462 3.095221 4.806171 7 N 5.961590 4.635458 6.401120 2.826707 1.353329 8 N 7.156741 4.700226 5.976140 4.774613 2.188342 9 N 9.349090 12.808746 15.744650 9.482309 11.046604 10 C 3.851476 2.892723 5.669318 1.406182 2.467424 11 C 2.835115 3.113080 6.371217 2.391856 3.829768 12 C 3.662304 2.937445 6.370072 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921590 4.126935 6.400758 2.820493 5.019162 15 C 1.745602 4.153157 7.837111 3.015594 4.309857 16 C 5.232685 1.352736 3.588039 3.734034 3.365406 17 C 6.249059 3.613901 3.610313 2.745546 3.617932 18 C 2.534772 6.245385 9.960896 4.363453 5.650386 19 C 6.540189 2.333433 2.343548 4.864215 4.392529 20 C 7.397008 4.108330 2.353686 4.133334 4.590846 21 C 5.939779 3.563754 5.813992 4.190261 1.340830 22 C 1.715962 6.004423 10.143916 5.112448 5.863368 23 C 7.495030 3.587925 1.340626 4.989310 4.891369 24 C 3.982238 7.619217 11.113435 5.147762 6.598920 25 C 7.097403 5.177611 6.301235 4.034961 2.088925 26 C 4.707195 8.721726 12.420621 6.529527 7.780734 27 C 4.968487 8.016275 11.036017 4.832381 6.599886 28 C 6.081090 9.988972 13.518802 7.444091 8.784966 29 C 6.286969 9.376798 12.252574 6.003418 7.754287 30 C 6.760406 10.284016 13.443590 7.219265 8.774093 31 C 8.191664 11.676550 14.704048 8.447235 10.011619 32 H 2.776260 2.367988 6.076463 3.303956 4.076451 33 H 3.337217 3.902754 7.419961 2.566502 2.075225 34 H 3.340732 2.314409 6.389773 3.352057 2.059551 35 H 4.386979 4.975530 6.949668 2.530022 5.200092 36 H 4.788844 3.939964 5.470865 3.111030 5.151856 37 H 3.828930 4.642515 7.093864 3.847503 5.928563 38 H 5.213354 4.583199 6.353565 0.972417 2.490307 39 H 6.455403 4.491477 4.493675 2.327223 3.854537 40 H 6.946842 2.570650 2.607926 5.835831 5.080858 41 H 8.349689 5.191226 2.597195 4.752422 5.398390 42 H 5.817865 3.137360 5.825316 4.845615 2.128278 43 H 2.453019 6.812890 11.102327 6.152042 6.678619 44 H 8.044381 6.180022 6.756048 4.636192 3.129739 45 H 4.441314 8.713338 12.665439 7.041062 8.074410 46 H 4.896163 7.381658 10.107003 3.877576 5.882329 47 H 6.782586 10.856079 14.515831 8.491300 9.721713 48 H 7.107840 9.839769 12.362693 6.143038 8.015144 6 7 8 9 10 6 N 0.000000 7 N 5.128219 0.000000 8 N 6.975950 2.255094 0.000000 9 N 7.611702 10.687370 12.755822 0.000000 10 C 3.201420 2.981325 4.423665 10.328572 0.000000 11 C 2.490732 4.472021 5.863861 10.043896 1.558509 12 C 3.545015 2.429676 3.603195 10.341727 1.548958 13 C 4.650869 3.361923 4.202146 11.775649 1.536026 14 C 3.033648 5.406674 6.925830 10.124795 2.553498 15 C 1.296961 4.929695 6.485447 8.868649 2.546496 16 C 5.508614 4.201127 4.381875 12.881064 2.574649 17 C 5.474168 3.649802 4.515832 12.163730 2.547977 18 C 1.379111 6.024219 7.797144 6.865034 4.409211 19 C 6.841475 5.096222 4.853251 14.179860 3.864428 20 C 6.813713 4.639389 4.973783 13.520304 3.842253 21 C 6.043882 2.199906 1.323092 12.288282 3.533508 22 C 2.313860 6.500643 7.980032 7.767288 4.790542 23 C 7.379794 5.254240 5.111408 14.446203 4.328699 24 C 2.457584 6.733465 8.662311 5.389546 5.512627 25 C 6.438322 1.321959 1.355228 11.791920 4.084918 26 C 3.735703 7.968313 9.812811 4.831762 6.815848 27 C 2.839489 6.454727 8.557927 4.833001 5.541345 28 C 4.873159 8.813171 10.737654 3.509159 7.908023 29 C 4.222182 7.466704 9.599814 3.510362 6.834937 30 C 5.068684 8.590604 10.641558 2.595247 7.917396 31 C 6.469990 9.720593 11.787225 1.159870 9.238588 32 H 3.327667 4.962014 5.977789 10.939019 2.141143 33 H 2.956162 2.719291 4.199482 9.354141 2.163952 34 H 3.981915 3.304716 3.917249 10.983798 2.197569 35 H 2.805744 5.332647 7.109191 9.341731 2.828501 36 H 4.067408 5.511469 6.830725 11.087133 2.770799 37 H 3.275173 6.411643 7.883454 10.193490 3.500324 38 H 3.766402 1.995266 4.085606 9.642709 1.934789 39 H 5.244081 3.549120 4.836463 11.459445 2.711753 40 H 7.577366 5.917064 5.377188 15.022887 4.726189 41 H 7.553290 5.225413 5.578991 13.927101 4.711021 42 H 6.368440 3.227688 2.152231 12.883840 3.923936 43 H 3.356289 7.348484 8.726864 7.732323 5.806784 44 H 7.160907 2.101082 2.149991 11.991596 4.924088 45 H 4.091027 8.426134 10.123652 5.633803 7.124219 46 H 2.469212 5.640214 7.810232 5.651284 4.737393 47 H 5.836288 9.794288 11.659121 3.490957 8.896540 48 H 4.854559 7.550644 9.738501 3.492779 7.147321 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532122 3.910233 3.077447 0.000000 15 C 1.507383 2.897990 3.869877 2.494855 0.000000 16 C 3.169233 3.087477 1.393743 3.845153 4.491903 17 C 3.563909 3.640743 1.394828 3.624654 4.910493 18 C 3.672390 4.405062 5.888331 4.292723 2.217554 19 C 4.449002 4.387781 2.448857 4.867439 5.831148 20 C 4.741687 4.800297 2.438388 4.687038 6.166242 21 C 4.828874 2.528658 3.455443 6.032654 5.411107 22 C 3.915542 4.546482 6.180029 4.770694 2.436423 23 C 5.074820 5.075017 2.792775 5.196188 6.528079 24 C 4.939853 5.514917 7.018402 5.351118 3.585406 25 C 5.612360 3.474525 4.081991 6.530926 6.171122 26 C 6.159716 6.694667 8.324102 6.587932 4.722657 27 C 5.222583 5.699593 7.004534 5.437826 4.124350 28 C 7.352885 7.806963 9.420985 7.672601 5.972206 29 C 6.583853 6.969094 8.272504 6.705520 5.509117 30 C 7.536218 7.927435 9.399594 7.724816 6.301896 31 C 8.916894 9.250637 10.701085 9.038721 7.719116 32 H 1.093512 2.822670 2.633244 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181564 2.622868 34 H 2.745296 1.089039 2.864448 4.224425 3.066541 35 H 2.166711 4.187900 3.544113 1.090489 2.753590 36 H 2.171135 4.245990 2.706845 1.092579 3.447191 37 H 2.163873 4.705944 4.019487 1.092498 2.726461 38 H 3.223912 2.423017 2.715576 3.777953 3.753980 39 H 3.749008 3.882317 2.129820 3.624628 4.935212 40 H 5.163143 5.067395 3.424257 5.650315 6.474474 41 H 5.621926 5.709013 3.422469 5.387522 7.021649 42 H 4.986064 2.864564 3.751014 6.271483 5.564695 43 H 4.950588 5.417279 7.179495 5.814159 3.496139 44 H 6.467931 4.457618 4.880129 7.254466 7.021473 45 H 6.339215 6.913885 8.605728 6.862352 4.846751 46 H 4.577635 5.051877 6.142413 4.720943 3.722644 47 H 8.289030 8.733344 10.412799 8.629375 6.866494 48 H 7.050404 7.368268 8.507827 7.059071 6.142034 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628691 6.794994 0.000000 19 C 1.383807 2.782882 7.990394 0.000000 20 C 2.755880 1.390624 8.133712 2.424378 0.000000 21 C 3.505452 4.151522 6.832480 4.226502 4.784592 22 C 6.653284 7.278616 1.367481 8.008341 8.548315 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897818 7.767523 1.475717 9.251510 9.140416 25 C 4.677916 4.178467 7.308256 5.290162 4.840819 26 C 9.121722 9.132123 2.510231 10.487131 10.499416 27 C 8.069281 7.525560 2.483457 9.376092 8.903918 28 C 10.310141 10.120144 3.780603 11.668342 11.500405 29 C 9.387532 8.690663 3.763105 10.676186 10.057455 30 C 10.430809 9.924642 4.269822 11.755870 11.302135 31 C 11.778264 11.143842 5.705176 13.088344 12.510919 32 H 2.753044 3.846057 4.310335 3.981414 4.816002 33 H 4.137739 4.473028 3.612510 5.461311 5.725211 34 H 2.924306 4.162975 4.688591 4.204473 5.161135 35 H 4.570960 3.833092 4.107384 5.593175 4.990906 36 H 3.385733 3.000765 5.355818 4.171933 3.851589 37 H 4.564662 4.627190 4.322427 5.532245 5.581764 38 H 3.997832 2.877103 4.909812 5.046633 4.191062 39 H 3.350238 1.082997 6.584807 3.865838 2.145907 40 H 2.151660 3.865253 8.645658 1.082425 3.409625 41 H 3.838909 2.163361 8.900471 3.399471 1.083103 42 H 3.405888 4.636678 7.082484 4.054127 5.150397 43 H 7.570238 8.315715 2.212044 8.914970 9.572484 44 H 5.562493 4.717733 8.035628 6.057859 5.271278 45 H 9.260547 9.533788 2.740518 10.626438 10.873821 46 H 7.291233 6.553964 2.671806 8.555951 7.924031 47 H 11.250142 11.155535 4.655328 12.615968 12.533503 48 H 9.712360 8.761006 4.630357 10.947220 10.095567 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794148 8.841914 0.000000 24 C 7.834557 2.538388 9.781428 0.000000 25 C 2.090525 7.713339 5.337673 8.010254 0.000000 26 C 8.959519 3.032856 11.088844 1.400356 9.212460 27 C 7.902271 3.763376 9.718284 1.400137 7.716029 28 C 9.988525 4.412961 12.186723 2.421564 10.029693 29 C 9.048695 4.946561 10.948250 2.421654 8.669489 30 C 10.029804 5.209003 12.124599 2.794300 9.784553 31 C 11.261038 6.620435 13.396123 4.229676 10.864065 32 H 4.832230 4.221903 4.843607 5.693701 5.970235 33 H 3.240225 3.838548 6.111543 4.607194 3.883932 34 H 2.645198 4.510103 5.149838 5.945759 4.135851 35 H 6.341658 4.878601 5.739945 4.914648 6.512263 36 H 6.020817 5.792181 4.341050 6.411258 6.495010 37 H 6.910518 4.658431 5.957312 5.393447 7.551777 38 H 3.706801 5.654383 5.090494 5.583107 3.187847 39 H 4.603480 7.258896 3.369686 7.386735 4.193921 40 H 4.714019 8.513599 2.161183 9.971247 6.017752 41 H 5.591621 9.418315 2.143918 9.810249 5.318385 42 H 1.080340 6.927826 4.875582 8.203994 3.149902 43 H 7.620473 1.079855 9.811908 2.943071 8.517489 44 H 3.134654 8.551715 5.900669 8.601837 1.080361 45 H 9.176123 2.745994 11.343093 2.161947 9.653843 46 H 7.213019 4.024209 8.803127 2.146125 6.908068 47 H 10.888779 5.076791 13.182736 3.404427 10.992102 48 H 9.315998 5.884834 11.089138 3.404744 8.698613 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454008 2.454574 1.435377 32 H 6.804716 6.146839 8.074015 7.525281 8.390098 33 H 5.748077 4.815132 6.820968 6.052765 6.952461 34 H 7.012022 6.349830 8.218322 7.659252 8.504296 35 H 6.209194 4.755782 7.159625 5.936160 7.043486 36 H 7.668933 6.417738 8.736827 7.655953 8.732602 37 H 6.493931 5.651835 7.607651 6.898476 7.785560 38 H 6.942335 5.169762 7.782322 6.244777 7.480589 39 H 8.779711 6.966934 9.660027 8.039425 9.332335 40 H 11.148924 10.203345 12.378850 11.530667 12.554999 41 H 11.191960 9.446540 12.120292 10.521542 11.816783 42 H 9.260713 8.437976 10.372146 9.642241 10.546306 43 H 2.930853 4.299492 4.259553 5.300457 5.284334 44 H 9.807596 8.157219 10.517458 8.991410 10.145482 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796789 0.000000 33 H 8.266365 3.314911 0.000000 34 H 9.868334 2.595261 1.778605 0.000000 35 H 8.292791 3.058508 4.276913 4.727829 0.000000 36 H 10.020001 2.493835 4.742112 4.532866 1.776046 37 H 9.104468 2.475475 4.896665 4.856699 1.774496 38 H 8.646942 4.034884 2.568281 3.478301 3.477096 39 H 10.482629 4.300061 4.508520 4.619380 3.513593 40 H 13.914155 4.513236 6.141345 4.679421 6.470418 41 H 12.962073 5.791042 6.572842 6.161509 5.545196 42 H 11.825925 4.754999 3.634102 2.541518 6.740105 43 H 6.624528 5.157613 4.669504 5.284470 5.936721 44 H 11.129652 6.907430 4.773919 5.187481 7.119737 45 H 4.583948 6.830201 6.005042 7.066052 6.642574 46 H 4.598455 5.585176 4.269399 5.814706 3.952067 47 H 2.675067 8.948883 7.736481 9.076939 8.160400 48 H 2.675714 8.056714 6.502951 8.162407 6.180678 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976562 4.813248 0.000000 39 H 3.139690 4.681542 2.399555 0.000000 40 H 4.982709 6.188863 6.023458 4.948185 0.000000 41 H 4.513160 6.280405 4.739075 2.495001 4.297512 42 H 6.247134 7.042424 4.523533 5.259563 4.309734 43 H 6.831115 5.625384 6.642786 8.316909 9.352800 44 H 7.182435 8.308154 3.712040 4.569611 6.816150 45 H 7.950416 6.657849 7.495594 9.291901 11.200529 46 H 5.623730 5.094658 4.210776 5.939488 9.435453 47 H 9.705780 8.494692 8.828895 10.721128 13.289287 48 H 7.924975 7.345063 6.299409 8.004430 11.858945 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461521 7.598403 0.000000 44 H 5.549840 4.165656 9.358823 0.000000 45 H 11.635805 9.355267 2.296769 10.330612 0.000000 46 H 8.422852 7.817856 4.765080 7.319479 4.294304 47 H 13.173589 11.225862 4.717120 11.489949 2.455644 48 H 10.456921 10.003272 6.316410 8.897285 4.956471 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627750 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4181075797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3759745980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000001 0.000000 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 738. 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 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000002930 -0.000002207 2 9 0.000000219 -0.000001955 -0.000000374 3 9 -0.000000375 0.000001670 0.000000222 4 8 -0.000000277 0.000001411 0.000000448 5 7 -0.000000012 -0.000000771 0.000002781 6 7 0.000000105 -0.000000607 -0.000001160 7 7 0.000000081 0.000000351 0.000003231 8 7 0.000000334 -0.000000812 0.000004711 9 7 -0.000000552 0.000001735 -0.000000163 10 6 -0.000000025 -0.000000001 0.000000383 11 6 0.000000092 -0.000000180 -0.000001578 12 6 0.000000251 -0.000001166 0.000001046 13 6 -0.000000147 0.000000554 -0.000000188 14 6 -0.000000216 0.000000930 -0.000002813 15 6 0.000000231 -0.000001008 -0.000001431 16 6 0.000000224 -0.000000630 0.000000183 17 6 -0.000000281 0.000002220 0.000000523 18 6 0.000000010 -0.000001179 -0.000001594 19 6 -0.000000168 -0.000000133 -0.000000252 20 6 -0.000000515 0.000002353 0.000000506 21 6 0.000000406 -0.000001405 0.000003483 22 6 0.000000552 -0.000002796 -0.000001732 23 6 0.000000111 0.000001365 0.000000219 24 6 0.000000193 -0.000000706 -0.000001248 25 6 -0.000000171 0.000000480 0.000005198 26 6 0.000000275 -0.000001513 -0.000001821 27 6 -0.000000202 0.000000991 -0.000000666 28 6 -0.000000156 -0.000000948 -0.000001309 29 6 -0.000000236 0.000001336 -0.000000164 30 6 -0.000000139 0.000000669 -0.000000802 31 6 0.000000254 0.000001270 -0.000000655 32 1 0.000000274 -0.000001298 -0.000001858 33 1 0.000000233 -0.000001288 0.000001396 34 1 0.000000276 -0.000002183 0.000000895 35 1 -0.000000323 0.000001881 -0.000002308 36 1 -0.000000289 0.000001496 -0.000002682 37 1 -0.000000141 0.000000607 -0.000003889 38 1 -0.000000140 0.000001668 0.000001687 39 1 -0.000000416 0.000002857 0.000000604 40 1 0.000000208 -0.000001076 -0.000000260 41 1 -0.000000552 0.000003605 0.000000713 42 1 0.000000305 -0.000002380 0.000003231 43 1 0.000000601 -0.000003710 -0.000001953 44 1 -0.000000166 0.000001351 0.000005628 45 1 0.000000365 -0.000002683 -0.000002082 46 1 -0.000000217 0.000001448 -0.000000315 47 1 0.000000272 -0.000001530 -0.000001671 48 1 -0.000000394 0.000002642 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000087 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= 4.27D-11 DEPred=-4.50D-12 R=-9.49D+00 Trust test=-9.49D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.46108868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23500 0.76500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04911 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 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0.00000 -0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12244 -0.00000 -0.00000 -0.00000 -0.00001 3.12243 D5 -2.84004 0.00000 0.00002 -0.00001 0.00000 -2.84003 D6 -0.75447 0.00000 0.00002 -0.00001 0.00000 -0.75446 D7 1.35949 -0.00000 0.00001 -0.00001 0.00000 1.35949 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 -0.00001 0.00002 0.00001 -1.02912 D11 1.05638 0.00000 -0.00000 0.00001 0.00001 1.05639 D12 3.12030 0.00000 -0.00000 0.00001 0.00001 3.12031 D13 1.97100 0.00000 -0.00000 0.00003 0.00002 1.97102 D14 -2.22668 0.00000 -0.00000 0.00002 0.00002 -2.22665 D15 -0.16275 0.00000 -0.00000 0.00002 0.00002 -0.16273 D16 -0.01651 -0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13110 0.00000 0.00000 -0.00000 0.00000 3.13111 D18 -3.02844 0.00000 -0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 0.00000 0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12649 0.00000 0.00000 0.00000 0.00001 -3.12649 D24 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D26 0.01466 -0.00000 -0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 -0.00000 0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D30 -0.91640 -0.00000 0.00000 0.00001 0.00001 -0.91639 D31 1.25401 0.00000 0.00000 0.00001 0.00001 1.25402 D32 -2.98334 -0.00000 0.00000 0.00001 0.00001 -2.98333 D33 -2.98704 0.00000 -0.00000 0.00001 0.00001 -2.98703 D34 -0.81663 0.00000 0.00000 0.00001 0.00001 -0.81662 D35 1.22921 0.00000 -0.00000 0.00001 0.00001 1.22922 D36 1.17952 0.00000 0.00000 0.00001 0.00001 1.17953 D37 -2.93325 0.00000 0.00000 0.00001 0.00001 -2.93324 D38 -0.88742 0.00000 0.00000 0.00001 0.00001 -0.88740 D39 1.23226 -0.00000 -0.00001 0.00001 -0.00000 1.23226 D40 -0.85180 0.00000 -0.00001 0.00001 -0.00000 -0.85180 D41 -2.95877 -0.00000 -0.00001 0.00001 -0.00000 -2.95877 D42 -2.99638 -0.00000 -0.00001 0.00001 -0.00000 -2.99638 D43 1.20275 -0.00000 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0.00000 0.00000 1.05743 D62 -1.03087 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93037 0.00000 0.00000 0.00000 0.00001 1.93037 D64 -1.22048 0.00000 0.00000 0.00001 0.00001 -1.22047 D65 -2.17191 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.96043 0.00000 0.00000 0.00001 0.00001 0.96044 D67 -0.10450 0.00000 0.00000 0.00001 0.00001 -0.10449 D68 3.02784 0.00000 0.00000 0.00001 0.00001 3.02785 D69 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D70 3.13171 -0.00000 -0.00000 0.00000 -0.00000 3.13170 D71 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13985 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D74 0.01548 0.00000 0.00000 -0.00000 0.00000 0.01549 D75 0.00274 -0.00000 -0.00000 0.00000 -0.00000 0.00274 D76 -3.13127 0.00000 -0.00000 0.00000 0.00000 -3.13127 D77 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D78 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D79 0.00297 0.00000 -0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12317 0.00000 0.00000 0.00000 0.00001 -3.12316 D87 3.13049 -0.00000 -0.00000 -0.00000 -0.00001 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92765 0.00000 0.00007 0.00000 0.00007 -2.92758 D90 0.21562 0.00000 0.00007 0.00000 0.00007 0.21569 D91 0.22887 0.00000 0.00007 0.00000 0.00007 0.22894 D92 -2.91105 0.00000 0.00007 0.00000 0.00008 -2.91097 D93 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 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3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.430015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707112 2.595521 2 9 0 -3.549906 -0.986255 1.770199 3 9 0 -6.992730 -0.953911 -1.394689 4 8 0 -0.814902 0.232488 -1.269212 5 7 0 -2.113612 2.018081 0.699678 6 7 0 1.554234 -1.055082 0.250581 7 7 0 -1.845310 2.724889 -0.422790 8 7 0 -3.653260 3.571434 0.626079 9 7 0 8.627953 0.998996 -1.668093 10 6 0 -1.513031 -0.224056 -0.137165 11 6 0 -0.879500 -1.583703 0.285858 12 6 0 -1.361792 0.816089 1.000594 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817884 -2.562549 -0.891199 15 6 0 0.487908 -1.412391 0.896636 16 6 0 -3.943215 -0.798716 0.489562 17 6 0 -3.470733 -0.253380 -1.767726 18 6 0 2.656783 -0.986621 1.076199 19 6 0 -5.286717 -0.979872 0.211881 20 6 0 -4.810250 -0.424939 -2.099535 21 6 0 -3.197508 2.528920 1.301375 22 6 0 2.414571 -1.304185 2.384057 23 6 0 -5.696304 -0.785235 -1.097862 24 6 0 3.951401 -0.574437 0.500170 25 6 0 -2.795530 3.643939 -0.420670 26 6 0 5.149797 -0.724821 1.208852 27 6 0 3.986537 -0.017655 -0.784019 28 6 0 6.354431 -0.319837 0.656983 29 6 0 5.185964 0.388813 -1.347099 30 6 0 6.375615 0.240333 -0.625637 31 6 0 7.621260 0.659691 -1.202540 32 1 0 -1.532485 -2.000848 1.057460 33 1 0 -0.306866 1.078884 1.099849 34 1 0 -1.726903 0.428186 1.950452 35 1 0 -0.157113 -2.177648 -1.668629 36 1 0 -1.813181 -2.713642 -1.315799 37 1 0 -0.436471 -3.528700 -0.552630 38 1 0 -1.008382 1.180257 -1.368686 39 1 0 -2.756864 0.021759 -2.534259 40 1 0 -5.984099 -1.260595 0.990660 41 1 0 -5.164515 -0.283303 -3.113215 42 1 0 -3.605934 2.119115 2.213725 43 1 0 3.099176 -1.311039 3.219135 44 1 0 -2.864402 4.390471 -1.198570 45 1 0 5.150999 -1.172883 2.196294 46 1 0 3.059632 0.093927 -1.333921 47 1 0 7.278045 -0.440958 1.211328 48 1 0 5.205166 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497855 6.084809 2.958296 0.000000 6 N 2.560200 5.325995 8.704467 3.095224 4.806154 7 N 5.961602 4.635455 6.401101 2.826700 1.353329 8 N 7.156745 4.700237 5.976146 4.774617 2.188342 9 N 9.349087 12.808720 15.744660 9.482307 11.046542 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371221 2.391855 3.829769 12 C 3.662311 2.937445 6.370066 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921587 4.126947 6.400777 2.820485 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309854 16 C 5.232674 1.352736 3.588040 3.734034 3.365404 17 C 6.249058 3.613902 3.610313 2.745546 3.617926 18 C 2.534771 6.245368 9.960896 4.363459 5.650369 19 C 6.540178 2.333433 2.343548 4.864215 4.392523 20 C 7.397005 4.108331 2.353686 4.133334 4.590838 21 C 5.939780 3.563767 5.813999 4.190266 1.340830 22 C 1.715963 6.004406 10.143910 5.112459 5.863363 23 C 7.495021 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619198 11.113437 5.147765 6.598889 25 C 7.097412 5.177614 6.301224 4.034961 2.088925 26 C 4.707195 8.721714 12.420623 6.529538 7.780738 27 C 4.968483 8.016246 11.036023 4.832370 6.599803 28 C 6.081088 9.988957 13.518806 7.444100 8.784955 29 C 6.286965 9.376769 12.252582 6.003407 7.754201 30 C 6.760403 10.283993 13.443597 7.219265 8.774042 31 C 8.191661 11.676526 14.704058 8.447234 10.011563 32 H 2.776256 2.367991 6.076462 3.303956 4.076458 33 H 3.337229 3.902752 7.419957 2.566503 2.075226 34 H 3.340735 2.314406 6.389765 3.352057 2.059550 35 H 4.386976 4.975541 6.949693 2.530015 5.200087 36 H 4.788842 3.939983 5.470887 3.111016 5.151855 37 H 3.828927 4.642525 7.093880 3.847498 5.928563 38 H 5.213364 4.583199 6.353563 0.972417 2.490303 39 H 6.455406 4.491477 4.493675 2.327223 3.854533 40 H 6.946828 2.570650 2.607926 5.835831 5.080852 41 H 8.349688 5.191227 2.597194 4.752423 5.398382 42 H 5.817863 3.137384 5.825336 4.845624 2.128279 43 H 2.453021 6.812870 11.102319 6.152052 6.678613 44 H 8.044392 6.180023 6.756032 4.636190 3.129738 45 H 4.441315 8.713331 12.665436 7.041078 8.074446 46 H 4.896158 7.381622 10.107009 3.877551 5.882206 47 H 6.782586 10.856068 14.515835 8.491313 9.721722 48 H 7.107836 9.839735 12.362705 6.143020 8.015027 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687315 12.755738 0.000000 10 C 3.201416 2.981320 4.423671 10.328560 0.000000 11 C 2.490732 4.472018 5.863867 10.043900 1.558509 12 C 3.544998 2.429676 3.603195 10.341680 1.548958 13 C 4.650869 3.361913 4.202158 11.775644 1.536027 14 C 3.033655 5.406664 6.925839 10.124821 2.553497 15 C 1.296961 4.929694 6.485445 8.868650 2.546496 16 C 5.508610 4.201118 4.381886 12.881052 2.574649 17 C 5.474174 3.649786 4.515841 12.163740 2.547977 18 C 1.379111 6.024210 7.797122 6.865034 4.409207 19 C 6.841474 5.096209 4.853260 14.179854 3.864427 20 C 6.813720 4.639371 4.973791 13.520319 3.842253 21 C 6.043864 2.199907 1.323091 12.288203 3.533516 22 C 2.313861 6.500647 7.980020 7.767282 4.790542 23 C 7.379798 5.254222 5.111415 14.446209 4.328699 24 C 2.457585 6.733444 8.662273 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791851 4.084919 26 C 3.735696 7.968329 9.812810 4.831762 6.815849 27 C 2.839499 6.454647 8.557829 4.833001 5.541324 28 C 4.873155 8.813173 10.737636 3.509159 7.908021 29 C 4.222189 7.466620 9.599708 3.510362 6.834917 30 C 5.068685 8.590562 10.641492 2.595248 7.917385 31 C 6.469993 9.720545 11.787149 1.159870 9.238576 32 H 3.327666 4.962015 5.977801 10.939022 2.141144 33 H 2.956139 2.719297 4.199479 9.354083 2.163952 34 H 3.981898 3.304716 3.917247 10.983749 2.197568 35 H 2.805749 5.332635 7.109197 9.341758 2.828501 36 H 4.067413 5.511454 6.830737 11.087158 2.770796 37 H 3.275185 6.411635 7.883463 10.193530 3.500324 38 H 3.766400 1.995258 4.085608 9.642689 1.934789 39 H 5.244090 3.549105 4.836472 11.459462 2.711753 40 H 7.577363 5.917052 5.377197 15.022875 4.726188 41 H 7.553301 5.225393 5.578997 13.927126 4.711021 42 H 6.368422 3.227688 2.152229 12.883756 3.923949 43 H 3.356289 7.348488 8.726848 7.732311 5.806784 44 H 7.160896 2.101082 2.149990 11.991529 4.924088 45 H 4.091014 8.426183 10.123690 5.633805 7.124226 46 H 2.469229 5.640086 7.810094 5.651285 4.737360 47 H 5.836282 9.794311 11.659127 3.490958 8.896543 48 H 4.854570 7.550523 9.738356 3.492778 7.147294 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845166 4.491899 17 C 3.563911 3.640740 1.394828 3.624662 4.910496 18 C 3.672389 4.405045 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831146 20 C 4.741690 4.800293 2.438388 4.687050 6.166245 21 C 4.828882 2.528658 3.455456 6.032665 5.411103 22 C 3.915542 4.546477 6.180027 4.770697 2.436423 23 C 5.074823 5.075012 2.792774 5.196204 6.528080 24 C 4.939853 5.514889 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171122 26 C 6.159709 6.694667 8.324103 6.587919 4.722652 27 C 5.222592 5.699526 7.004524 5.437871 4.124355 28 C 7.352881 7.806952 9.420985 7.672596 5.972202 29 C 6.583862 6.969027 8.272495 6.705563 5.509122 30 C 7.536221 7.927394 9.399590 7.724837 6.301897 31 C 8.916898 9.250593 10.701081 9.038745 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181560 2.622863 34 H 2.745299 1.089040 2.864444 4.224429 3.066536 35 H 2.166711 4.187895 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777947 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163146 5.067390 3.424257 5.650332 6.474470 41 H 5.621930 5.709009 3.422468 5.387533 7.021655 42 H 4.986078 2.864566 3.751036 6.271504 5.564693 43 H 4.950588 5.417272 7.179491 5.814163 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021473 45 H 6.339200 6.913910 8.605730 6.862314 4.846740 46 H 4.577651 5.051778 6.142398 4.721017 3.722653 47 H 8.289023 8.733347 10.412802 8.629358 6.866489 48 H 7.050418 7.368181 8.507815 7.059134 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151533 6.832455 4.226513 4.784601 22 C 6.653274 7.278619 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767529 1.475717 9.251503 9.140423 25 C 4.677915 4.178463 7.308243 5.290157 4.840811 26 C 9.121716 9.132130 2.510230 10.487127 10.499423 27 C 8.069265 7.525565 2.483457 9.376083 8.903928 28 C 10.310134 10.120152 3.780601 11.668337 11.500415 29 C 9.387517 8.690671 3.763104 10.676178 10.057468 30 C 10.430798 9.924651 4.269821 11.755863 11.302147 31 C 11.778253 11.143852 5.705175 13.088339 12.510933 32 H 2.753043 3.846054 4.310333 3.981414 4.815999 33 H 4.137737 4.473027 3.612489 5.461308 5.725208 34 H 2.924300 4.162971 4.688571 4.204466 5.161128 35 H 4.570975 3.833107 4.107388 5.593195 4.990927 36 H 3.385752 3.000768 5.355822 4.171956 3.851601 37 H 4.564672 4.627195 4.322438 5.532259 5.581773 38 H 3.997832 2.877102 4.909813 5.046632 4.191061 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405912 4.636698 7.082456 4.054150 5.150418 43 H 7.570226 8.315716 2.212043 8.914957 9.572484 44 H 5.562489 4.717724 8.035619 6.057851 5.271265 45 H 9.260543 9.533793 2.740515 10.626433 10.873824 46 H 7.291212 6.553966 2.671807 8.555939 7.924041 47 H 11.250138 11.155544 4.655327 12.615965 12.533512 48 H 9.712342 8.761014 4.630357 10.947211 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794157 8.841909 0.000000 24 C 7.834517 2.538387 9.781429 0.000000 25 C 2.090524 7.713338 5.337664 8.010226 0.000000 26 C 8.959514 3.032859 11.088845 1.400356 9.212471 27 C 7.902178 3.763369 9.718286 1.400137 7.715940 28 C 9.988503 4.412961 12.186726 2.421563 10.029688 29 C 9.048595 4.946553 10.948254 2.421653 8.669393 30 C 10.029740 5.208998 12.124603 2.794299 9.784500 31 C 11.260965 6.620430 13.396129 4.229676 10.864003 32 H 4.832245 4.221901 4.843605 5.693701 5.970241 33 H 3.240221 3.838544 6.111539 4.607160 3.883933 34 H 2.645196 4.510092 5.149830 5.945730 4.135850 35 H 6.341665 4.878602 5.739967 4.914657 6.512259 36 H 6.020832 5.792183 4.341071 6.411267 6.495006 37 H 6.910530 4.658437 5.957325 5.393466 7.551776 38 H 3.706803 5.654391 5.090492 5.583102 3.187846 39 H 4.603489 7.258904 3.369686 7.386746 4.193917 40 H 4.714029 8.513584 2.161183 9.971236 6.017747 41 H 5.591630 9.418319 2.143918 9.810261 5.318375 42 H 1.080340 6.927804 4.875603 8.203950 3.149902 43 H 7.620454 1.079855 9.811901 2.943067 8.517485 44 H 3.134653 8.551718 5.900656 8.601814 1.080361 45 H 9.176153 2.746003 11.343091 2.161946 9.653890 46 H 7.212889 4.024199 8.803128 2.146125 6.907933 47 H 10.888778 5.076793 13.182739 3.404427 10.992121 48 H 9.315866 5.884825 11.089143 3.404744 8.698475 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748078 4.815046 6.820955 6.052680 6.952411 34 H 7.012018 6.349765 8.218307 7.659186 8.504253 35 H 6.209178 4.755832 7.159618 5.936209 7.043507 36 H 7.668920 6.417778 8.736822 7.655994 8.732621 37 H 6.493916 5.651901 7.607648 6.898541 7.785593 38 H 6.942348 5.169724 7.782329 6.244741 7.480574 39 H 8.779723 6.966947 9.660042 8.039440 9.332351 40 H 11.148915 10.203332 12.378841 11.530654 12.554988 41 H 11.191971 9.446559 12.120307 10.521565 11.816803 42 H 9.260700 8.437883 10.372117 9.642141 10.546237 43 H 2.930860 4.299477 4.259553 5.300442 5.284324 44 H 9.807613 8.157131 10.517460 8.991314 10.145433 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266311 3.314919 0.000000 34 H 9.868288 2.595273 1.778606 0.000000 35 H 8.292817 3.058508 4.276903 4.727829 0.000000 36 H 10.020024 2.493837 4.742108 4.532872 1.776047 37 H 9.104505 2.475473 4.896663 4.856705 1.774496 38 H 8.646925 4.034885 2.568281 3.478299 3.477090 39 H 10.482646 4.300056 4.508519 4.619376 3.513603 40 H 13.914144 4.513237 6.141341 4.679413 6.470439 41 H 12.962097 5.791039 6.572839 6.161503 5.545218 42 H 11.825847 4.755022 3.634096 2.541517 6.740120 43 H 6.624517 5.157612 4.669500 5.284458 5.936722 44 H 11.129593 6.907433 4.773922 5.187480 7.119730 45 H 4.583949 6.830185 6.005075 7.066073 6.642533 46 H 4.598456 5.585188 4.269272 5.814616 3.952155 47 H 2.675067 8.948875 7.736486 9.076938 8.160380 48 H 2.675714 8.056726 6.502841 8.162323 6.180751 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139682 4.681542 2.399555 0.000000 40 H 4.982736 6.188879 6.023457 4.948185 0.000000 41 H 4.513169 6.280414 4.739075 2.495003 4.297512 42 H 6.247163 7.042445 4.523538 5.259580 4.309757 43 H 6.831118 5.625392 6.642793 8.316916 9.352783 44 H 7.182425 8.308150 3.712037 4.569604 6.816141 45 H 7.950380 6.657798 7.495621 9.291910 11.200521 46 H 5.623796 5.094760 4.210708 5.939498 9.435437 47 H 9.705763 8.494671 8.828912 10.721143 13.289280 48 H 7.925035 7.345153 6.299353 8.004446 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461524 7.598375 0.000000 44 H 5.549824 4.165655 9.358825 0.000000 45 H 11.635810 9.355289 2.296795 10.330666 0.000000 46 H 8.422872 7.817733 4.765062 7.319344 4.294304 47 H 13.173603 11.225852 4.717126 11.489976 2.455646 48 H 10.456949 10.003143 6.316391 8.897144 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190592119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769262342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3452 3291. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3422 3117. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000003039 -0.000001892 2 9 0.000000340 -0.000001984 -0.000000422 3 9 -0.000000225 0.000001688 0.000000258 4 8 -0.000000252 0.000001425 0.000000453 5 7 0.000000291 -0.000000792 0.000002867 6 7 -0.000000005 -0.000000309 -0.000001461 7 7 -0.000000108 0.000000595 0.000003655 8 7 0.000000101 -0.000000592 0.000004817 9 7 -0.000000148 0.000001754 -0.000000317 10 6 0.000000030 0.000000233 0.000000068 11 6 0.000000060 -0.000000432 -0.000001500 12 6 0.000000151 -0.000001169 0.000001328 13 6 -0.000000039 0.000000493 0.000000278 14 6 -0.000000181 0.000001027 -0.000002627 15 6 0.000000065 -0.000001038 -0.000001695 16 6 0.000000037 -0.000000520 -0.000000199 17 6 -0.000000377 0.000002005 0.000000330 18 6 0.000000291 -0.000001321 -0.000001447 19 6 0.000000028 -0.000000194 -0.000000081 20 6 -0.000000307 0.000002461 0.000000454 21 6 0.000000203 -0.000001511 0.000003573 22 6 0.000000348 -0.000002738 -0.000001846 23 6 -0.000000271 0.000001258 0.000000248 24 6 0.000000031 -0.000000644 -0.000001261 25 6 0.000000026 0.000000472 0.000004579 26 6 0.000000154 -0.000001507 -0.000001578 27 6 -0.000000118 0.000000754 -0.000000539 28 6 0.000000244 -0.000000849 -0.000001398 29 6 -0.000000238 0.000001489 -0.000000452 30 6 -0.000000088 0.000000547 -0.000000699 31 6 -0.000000362 0.000001255 -0.000000428 32 1 0.000000144 -0.000001201 -0.000001926 33 1 0.000000219 -0.000001304 0.000001381 34 1 0.000000384 -0.000002234 0.000000888 35 1 -0.000000323 0.000001873 -0.000002369 36 1 -0.000000263 0.000001503 -0.000002683 37 1 -0.000000150 0.000000607 -0.000003838 38 1 -0.000000220 0.000001517 0.000001637 39 1 -0.000000418 0.000002948 0.000000634 40 1 0.000000157 -0.000001071 -0.000000290 41 1 -0.000000544 0.000003604 0.000000684 42 1 0.000000466 -0.000002569 0.000003167 43 1 0.000000544 -0.000003771 -0.000001933 44 1 -0.000000127 0.000001398 0.000005629 45 1 0.000000377 -0.000002596 -0.000002168 46 1 -0.000000227 0.000001452 -0.000000331 47 1 0.000000188 -0.000001512 -0.000001689 48 1 -0.000000387 0.000002542 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001546 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 0.000000033 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.87D-11 DEPred=-7.43D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.31729646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84701 0.15299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 -0.00000 0.00000 0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 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-3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.534050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707106 2.595522 2 9 0 -3.549908 -0.986259 1.770197 3 9 0 -6.992728 -0.953913 -1.394696 4 8 0 -0.814901 0.232494 -1.269208 5 7 0 -2.113616 2.018082 0.699685 6 7 0 1.554235 -1.055080 0.250581 7 7 0 -1.845309 2.724896 -0.422779 8 7 0 -3.653271 3.571428 0.626080 9 7 0 8.627956 0.998983 -1.668100 10 6 0 -1.513031 -0.224053 -0.137162 11 6 0 -0.879499 -1.583701 0.285860 12 6 0 -1.361795 0.816090 1.000599 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817883 -2.562545 -0.891199 15 6 0 0.487909 -1.412388 0.896637 16 6 0 -3.943215 -0.798719 0.489559 17 6 0 -3.470731 -0.253375 -1.767726 18 6 0 2.656784 -0.986618 1.076199 19 6 0 -5.286717 -0.979875 0.211876 20 6 0 -4.810247 -0.424936 -2.099537 21 6 0 -3.197519 2.528913 1.301375 22 6 0 2.414572 -1.304181 2.384057 23 6 0 -5.696302 -0.785236 -1.097866 24 6 0 3.951402 -0.574437 0.500169 25 6 0 -2.795534 3.643941 -0.420663 26 6 0 5.149797 -0.724811 1.208854 27 6 0 3.986540 -0.017667 -0.784026 28 6 0 6.354432 -0.319830 0.656984 29 6 0 5.185968 0.388798 -1.347107 30 6 0 6.375617 0.240328 -0.625641 31 6 0 7.621262 0.659682 -1.202546 32 1 0 -1.532484 -2.000846 1.057461 33 1 0 -0.306869 1.078885 1.099856 34 1 0 -1.726906 0.428184 1.950456 35 1 0 -0.157112 -2.177644 -1.668629 36 1 0 -1.813180 -2.713639 -1.315798 37 1 0 -0.436469 -3.528696 -0.552630 38 1 0 -1.008381 1.180263 -1.368679 39 1 0 -2.756861 0.021767 -2.534257 40 1 0 -5.984100 -1.260602 0.990653 41 1 0 -5.164511 -0.283297 -3.113217 42 1 0 -3.605950 2.119102 2.213720 43 1 0 3.099177 -1.311035 3.219136 44 1 0 -2.864404 4.390476 -1.198559 45 1 0 5.150999 -1.172863 2.196302 46 1 0 3.059636 0.093907 -1.333930 47 1 0 7.278045 -0.440944 1.211332 48 1 0 5.205170 0.821625 -2.340844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072391 3.497856 6.084810 2.958297 0.000000 6 N 2.560201 5.325997 8.704467 3.095224 4.806157 7 N 5.961598 4.635458 6.401108 2.826703 1.353329 8 N 7.156744 4.700234 5.976137 4.774614 2.188342 9 N 9.349087 12.808725 15.744660 9.482308 11.046553 10 C 3.851478 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662308 2.937446 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921588 4.126943 6.400774 2.820487 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245371 9.960897 4.363459 5.650372 19 C 6.540180 2.333433 2.343548 4.864215 4.392525 20 C 7.397005 4.108330 2.353686 4.133334 4.590838 21 C 5.939780 3.563763 5.813990 4.190263 1.340830 22 C 1.715963 6.004408 10.143912 5.112457 5.863363 23 C 7.495023 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619201 11.113438 5.147765 6.598894 25 C 7.097409 5.177615 6.301225 4.034960 2.088925 26 C 4.707195 8.721716 12.420623 6.529537 7.780738 27 C 4.968483 8.016251 11.036023 4.832373 6.599816 28 C 6.081089 9.988960 13.518806 7.444100 8.784958 29 C 6.286966 9.376774 12.252582 6.003410 7.754215 30 C 6.760403 10.283997 13.443597 7.219266 8.774051 31 C 8.191661 11.676530 14.704057 8.447236 10.011572 32 H 2.776257 2.367990 6.076463 3.303956 4.076457 33 H 3.337225 3.902753 7.419957 2.566503 2.075225 34 H 3.340733 2.314407 6.389766 3.352057 2.059550 35 H 4.386976 4.975538 6.949690 2.530017 5.200089 36 H 4.788842 3.939978 5.470884 3.111018 5.151856 37 H 3.828928 4.642522 7.093878 3.847499 5.928563 38 H 5.213360 4.583200 6.353565 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854531 40 H 6.946830 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398382 42 H 5.817864 3.137375 5.825320 4.845620 2.128279 43 H 2.453020 6.812873 11.102320 6.152050 6.678612 44 H 8.044388 6.180025 6.756036 4.636190 3.129739 45 H 4.441314 8.713332 12.665437 7.041076 8.074442 46 H 4.896158 7.381628 10.107009 3.877555 5.882225 47 H 6.782586 10.856070 14.515835 8.491312 9.721722 48 H 7.107836 9.839741 12.362704 6.143024 8.015045 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611704 10.687323 12.755755 0.000000 10 C 3.201417 2.981322 4.423668 10.328562 0.000000 11 C 2.490732 4.472020 5.863864 10.043900 1.558509 12 C 3.545001 2.429676 3.603195 10.341688 1.548958 13 C 4.650869 3.361918 4.202152 11.775646 1.536027 14 C 3.033654 5.406668 6.925835 10.124818 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546496 16 C 5.508611 4.201123 4.381881 12.881055 2.574649 17 C 5.474174 3.649791 4.515832 12.163739 2.547977 18 C 1.379111 6.024210 7.797127 6.865034 4.409207 19 C 6.841475 5.096215 4.853253 14.179856 3.864428 20 C 6.813719 4.639377 4.973781 13.520318 3.842252 21 C 6.043868 2.199907 1.323091 12.288219 3.533512 22 C 2.313861 6.500643 7.980023 7.767283 4.790541 23 C 7.379798 5.254229 5.111407 14.446209 4.328699 24 C 2.457585 6.733446 8.662281 5.389545 5.512621 25 C 6.438312 1.321959 1.355227 11.791862 4.084919 26 C 3.735697 7.968325 9.812814 4.831762 6.815849 27 C 2.839498 6.454658 8.557846 4.833001 5.541328 28 C 4.873156 8.813171 10.737643 3.509159 7.908022 29 C 4.222188 7.466632 9.599727 3.510362 6.834921 30 C 5.068685 8.590568 10.641505 2.595248 7.917388 31 C 6.469993 9.720551 11.787164 1.159870 9.238579 32 H 3.327666 4.962016 5.977797 10.939022 2.141144 33 H 2.956144 2.719294 4.199481 9.354093 2.163952 34 H 3.981901 3.304716 3.917248 10.983758 2.197568 35 H 2.805748 5.332639 7.109194 9.341755 2.828502 36 H 4.067412 5.511459 6.830731 11.087155 2.770796 37 H 3.275183 6.411638 7.883459 10.193525 3.500324 38 H 3.766399 1.995261 4.085606 9.642692 1.934789 39 H 5.244089 3.549108 4.836462 11.459460 2.711753 40 H 7.577363 5.917058 5.377191 15.022878 4.726188 41 H 7.553300 5.225398 5.578986 13.927123 4.711021 42 H 6.368426 3.227688 2.152230 12.883774 3.923943 43 H 3.356289 7.348484 8.726852 7.732312 5.806783 44 H 7.160897 2.101082 2.149991 11.991539 4.924088 45 H 4.091016 8.426175 10.123688 5.633804 7.124225 46 H 2.469227 5.640104 7.810116 5.651285 4.737366 47 H 5.836283 9.794306 11.659130 3.490957 8.896544 48 H 4.854568 7.550541 9.738380 3.492778 7.147299 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640740 1.394828 3.624662 4.910496 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741691 4.800293 2.438388 4.687049 6.166245 21 C 4.828879 2.528658 3.455449 6.032661 5.411104 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075013 2.792775 5.196202 6.528080 24 C 4.939854 5.514894 7.018400 5.351127 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159710 6.694668 8.324103 6.587921 4.722652 27 C 5.222591 5.699537 7.004526 5.437865 4.124354 28 C 7.352881 7.806955 9.420985 7.672597 5.972203 29 C 6.583861 6.969038 8.272497 6.705558 5.509121 30 C 7.536221 7.927402 9.399591 7.724834 6.301897 31 C 8.916898 9.250601 10.701083 9.038742 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622864 34 H 2.745298 1.089039 2.864445 4.224428 3.066537 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777949 3.753982 39 H 3.749009 3.882314 2.129819 3.624631 4.935217 40 H 5.163145 5.067391 3.424257 5.650329 6.474471 41 H 5.621930 5.709009 3.422468 5.387534 7.021655 42 H 4.986073 2.864565 3.751025 6.271496 5.564693 43 H 4.950588 5.417272 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021472 45 H 6.339202 6.913907 8.605730 6.862319 4.846742 46 H 4.577650 5.051794 6.142401 4.721007 3.722652 47 H 8.289024 8.733348 10.412802 8.629361 6.866489 48 H 7.050416 7.368195 8.507818 7.059126 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794998 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505458 4.151524 6.832461 4.226506 4.784592 22 C 6.653275 7.278619 1.367481 8.008333 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897810 7.767528 1.475717 9.251505 9.140423 25 C 4.677916 4.178461 7.308245 5.290158 4.840810 26 C 9.121717 9.132130 2.510230 10.487128 10.499422 27 C 8.069268 7.525565 2.483457 9.376085 8.903927 28 C 10.310136 10.120152 3.780602 11.668339 11.500414 29 C 9.387520 8.690670 3.763104 10.676180 10.057467 30 C 10.430800 9.924650 4.269822 11.755865 11.302146 31 C 11.778255 11.143851 5.705176 13.088341 12.510932 32 H 2.753043 3.846055 4.310334 3.981414 4.816001 33 H 4.137738 4.473027 3.612493 5.461308 5.725208 34 H 2.924301 4.162971 4.688575 4.204467 5.161129 35 H 4.570972 3.833106 4.107387 5.593191 4.990925 36 H 3.385748 3.000769 5.355822 4.171952 3.851600 37 H 4.564669 4.627195 4.322437 5.532256 5.581773 38 H 3.997833 2.877104 4.909811 5.046634 4.191062 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405900 4.636685 7.082463 4.054136 5.150403 43 H 7.570228 8.315716 2.212043 8.914959 9.572484 44 H 5.562492 4.717725 8.035619 6.057854 5.271267 45 H 9.260544 9.533792 2.740515 10.626434 10.873824 46 H 7.291215 6.553967 2.671807 8.555941 7.924040 47 H 11.250139 11.155543 4.655327 12.615966 12.533512 48 H 9.712346 8.761014 4.630357 10.947213 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794148 8.841910 0.000000 24 C 7.834526 2.538387 9.781429 0.000000 25 C 2.090525 7.713336 5.337665 8.010231 0.000000 26 C 8.959518 3.032858 11.088845 1.400356 9.212470 27 C 7.902194 3.763370 9.718287 1.400137 7.715953 28 C 9.988511 4.412961 12.186726 2.421563 10.029690 29 C 9.048613 4.946554 10.948254 2.421653 8.669408 30 C 10.029753 5.208999 12.124603 2.794299 9.784509 31 C 11.260980 6.620430 13.396129 4.229676 10.864013 32 H 4.832241 4.221901 4.843606 5.693701 5.970240 33 H 3.240223 3.838544 6.111540 4.607166 3.883933 34 H 2.645197 4.510093 5.149831 5.945736 4.135850 35 H 6.341661 4.878602 5.739965 4.914656 6.512260 36 H 6.020826 5.792183 4.341068 6.411266 6.495007 37 H 6.910525 4.658437 5.957323 5.393463 7.551776 38 H 3.706800 5.654387 5.090494 5.583101 3.187845 39 H 4.603480 7.258903 3.369686 7.386745 4.193914 40 H 4.714022 8.513587 2.161183 9.971238 6.017749 41 H 5.591619 9.418319 2.143918 9.810260 5.318374 42 H 1.080340 6.927810 4.875588 8.203961 3.149902 43 H 7.620459 1.079855 9.811902 2.943067 8.517484 44 H 3.134654 8.551715 5.900659 8.601817 1.080361 45 H 9.176153 2.746002 11.343092 2.161946 9.653884 46 H 7.212910 4.024200 8.803128 2.146125 6.907953 47 H 10.888783 5.076793 13.182739 3.404427 10.992119 48 H 9.315889 5.884826 11.089143 3.404744 8.698496 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748079 4.815060 6.820958 6.052694 6.952420 34 H 7.012020 6.349775 8.218310 7.659197 8.504261 35 H 6.209180 4.755826 7.159620 5.936203 7.043505 36 H 7.668921 6.417772 8.736823 7.655989 8.732619 37 H 6.493918 5.651892 7.607649 6.898533 7.785589 38 H 6.942345 5.169729 7.782327 6.244745 7.480576 39 H 8.779721 6.966945 9.660040 8.039438 9.332349 40 H 11.148917 10.203335 12.378843 11.530657 12.554991 41 H 11.191970 9.446557 12.120305 10.521562 11.816801 42 H 9.260707 8.437901 10.372127 9.642161 10.546252 43 H 2.930859 4.299479 4.259553 5.300443 5.284325 44 H 9.807610 8.157144 10.517459 8.991328 10.145440 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266320 3.314917 0.000000 34 H 9.868296 2.595271 1.778606 0.000000 35 H 8.292813 3.058508 4.276905 4.727829 0.000000 36 H 10.020021 2.493837 4.742109 4.532870 1.776047 37 H 9.104501 2.475473 4.896663 4.856704 1.774496 38 H 8.646927 4.034885 2.568280 3.478298 3.477092 39 H 10.482644 4.300058 4.508518 4.619376 3.513604 40 H 13.914147 4.513237 6.141341 4.679414 6.470435 41 H 12.962094 5.791041 6.572839 6.161503 5.545217 42 H 11.825864 4.755015 3.634099 2.541518 6.740114 43 H 6.624518 5.157612 4.669499 5.284460 5.936722 44 H 11.129601 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830187 6.005071 7.066072 6.642538 46 H 4.598456 5.585187 4.269292 5.814630 3.952143 47 H 2.675067 8.948876 7.736486 9.076939 8.160383 48 H 2.675714 8.056725 6.502859 8.162337 6.180741 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139686 4.681544 2.399555 0.000000 40 H 4.982731 6.188875 6.023458 4.948185 0.000000 41 H 4.513170 6.280415 4.739076 2.495003 4.297512 42 H 6.247152 7.042437 4.523535 5.259568 4.309744 43 H 6.831118 5.625391 6.642789 8.316915 9.352785 44 H 7.182427 8.308151 3.712038 4.569602 6.816145 45 H 7.950385 6.657805 7.495615 9.291909 11.200522 46 H 5.623787 5.094746 4.210717 5.939497 9.435441 47 H 9.705766 8.494674 8.828908 10.721141 13.289282 48 H 7.925027 7.345142 6.299361 8.004444 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461524 7.598383 0.000000 44 H 5.549825 4.165655 9.358822 0.000000 45 H 11.635809 9.355291 2.296792 10.330658 0.000000 46 H 8.422870 7.817753 4.765064 7.319363 4.294304 47 H 13.173601 11.225861 4.717125 11.489972 2.455645 48 H 10.456945 10.003166 6.316393 8.897164 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189642136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768312239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2803 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003009 -0.000001966 2 9 0.000000305 -0.000002006 -0.000000391 3 9 -0.000000261 0.000001656 0.000000236 4 8 -0.000000190 0.000001456 0.000000523 5 7 0.000000153 -0.000000802 0.000002789 6 7 0.000000064 -0.000000319 -0.000001376 7 7 -0.000000090 0.000000358 0.000003511 8 7 0.000000232 -0.000000649 0.000004854 9 7 -0.000000348 0.000001749 -0.000000235 10 6 -0.000000059 0.000000152 0.000000116 11 6 0.000000024 -0.000000337 -0.000001551 12 6 0.000000161 -0.000001134 0.000001264 13 6 -0.000000114 0.000000541 0.000000170 14 6 -0.000000195 0.000001009 -0.000002674 15 6 0.000000157 -0.000001080 -0.000001599 16 6 0.000000097 -0.000000507 -0.000000167 17 6 -0.000000300 0.000002023 0.000000435 18 6 0.000000174 -0.000001321 -0.000001478 19 6 0.000000045 -0.000000191 -0.000000064 20 6 -0.000000354 0.000002447 0.000000452 21 6 0.000000326 -0.000001482 0.000003552 22 6 0.000000401 -0.000002773 -0.000001842 23 6 -0.000000207 0.000001336 0.000000215 24 6 0.000000084 -0.000000652 -0.000001242 25 6 -0.000000048 0.000000541 0.000004760 26 6 0.000000188 -0.000001507 -0.000001651 27 6 -0.000000131 0.000000819 -0.000000586 28 6 0.000000109 -0.000000935 -0.000001293 29 6 -0.000000342 0.000001476 -0.000000409 30 6 -0.000000206 0.000000559 -0.000000682 31 6 0.000000059 0.000001298 -0.000000600 32 1 0.000000160 -0.000001212 -0.000001909 33 1 0.000000212 -0.000001277 0.000001386 34 1 0.000000361 -0.000002231 0.000000900 35 1 -0.000000317 0.000001881 -0.000002363 36 1 -0.000000266 0.000001504 -0.000002680 37 1 -0.000000142 0.000000608 -0.000003849 38 1 -0.000000213 0.000001550 0.000001625 39 1 -0.000000452 0.000002886 0.000000609 40 1 0.000000155 -0.000001063 -0.000000280 41 1 -0.000000546 0.000003597 0.000000685 42 1 0.000000451 -0.000002484 0.000003172 43 1 0.000000547 -0.000003751 -0.000001939 44 1 -0.000000148 0.000001374 0.000005619 45 1 0.000000387 -0.000002654 -0.000002164 46 1 -0.000000224 0.000001485 -0.000000318 47 1 0.000000234 -0.000001551 -0.000001696 48 1 -0.000000386 0.000002619 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000058 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= -3.18D-12 DEPred=-3.53D-12 R= 9.01D-01 Trust test= 9.01D-01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.00768810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18911 0.81089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 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0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.239876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707111 2.595521 2 9 0 -3.549906 -0.986254 1.770199 3 9 0 -6.992730 -0.953911 -1.394689 4 8 0 -0.814902 0.232489 -1.269212 5 7 0 -2.113612 2.018082 0.699679 6 7 0 1.554234 -1.055082 0.250580 7 7 0 -1.845308 2.724892 -0.422787 8 7 0 -3.653265 3.571431 0.626076 9 7 0 8.627954 0.998994 -1.668094 10 6 0 -1.513031 -0.224055 -0.137165 11 6 0 -0.879500 -1.583703 0.285859 12 6 0 -1.361792 0.816090 1.000594 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817884 -2.562549 -0.891198 15 6 0 0.487908 -1.412391 0.896637 16 6 0 -3.943215 -0.798716 0.489562 17 6 0 -3.470733 -0.253379 -1.767726 18 6 0 2.656783 -0.986621 1.076199 19 6 0 -5.286717 -0.979871 0.211880 20 6 0 -4.810250 -0.424939 -2.099535 21 6 0 -3.197512 2.528917 1.301372 22 6 0 2.414571 -1.304184 2.384056 23 6 0 -5.696304 -0.785235 -1.097862 24 6 0 3.951401 -0.574438 0.500170 25 6 0 -2.795531 3.643939 -0.420670 26 6 0 5.149797 -0.724821 1.208851 27 6 0 3.986538 -0.017655 -0.784020 28 6 0 6.354432 -0.319838 0.656982 29 6 0 5.185965 0.388813 -1.347100 30 6 0 6.375615 0.240333 -0.625637 31 6 0 7.621260 0.659690 -1.202541 32 1 0 -1.532485 -2.000847 1.057461 33 1 0 -0.306866 1.078884 1.099849 34 1 0 -1.726902 0.428187 1.950453 35 1 0 -0.157113 -2.177649 -1.668628 36 1 0 -1.813181 -2.713642 -1.315797 37 1 0 -0.436472 -3.528700 -0.552628 38 1 0 -1.008382 1.180258 -1.368685 39 1 0 -2.756863 0.021760 -2.534258 40 1 0 -5.984099 -1.260595 0.990659 41 1 0 -5.164514 -0.283302 -3.113215 42 1 0 -3.605940 2.119109 2.213721 43 1 0 3.099177 -1.311039 3.219135 44 1 0 -2.864402 4.390472 -1.198568 45 1 0 5.150999 -1.172883 2.196294 46 1 0 3.059632 0.093927 -1.333921 47 1 0 7.278045 -0.440960 1.211327 48 1 0 5.205167 0.821650 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497854 6.084810 2.958297 0.000000 6 N 2.560201 5.325995 8.704467 3.095225 4.806154 7 N 5.961601 4.635456 6.401105 2.826702 1.353329 8 N 7.156745 4.700233 5.976139 4.774615 2.188342 9 N 9.349087 12.808721 15.744661 9.482308 11.046543 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371221 2.391856 3.829769 12 C 3.662311 2.937445 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921587 4.126946 6.400776 2.820486 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249058 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245368 9.960896 4.363460 5.650369 19 C 6.540179 2.333433 2.343548 4.864215 4.392524 20 C 7.397005 4.108330 2.353686 4.133334 4.590839 21 C 5.939781 3.563763 5.813993 4.190264 1.340830 22 C 1.715963 6.004406 10.143911 5.112459 5.863363 23 C 7.495022 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619198 11.113437 5.147766 6.598890 25 C 7.097412 5.177613 6.301224 4.034960 2.088925 26 C 4.707195 8.721714 12.420623 6.529539 7.780738 27 C 4.968483 8.016246 11.036023 4.832371 6.599804 28 C 6.081088 9.988957 13.518806 7.444101 8.784956 29 C 6.286965 9.376769 12.252583 6.003408 7.754202 30 C 6.760402 10.283994 13.443597 7.219265 8.774043 31 C 8.191661 11.676527 14.704058 8.447235 10.011564 32 H 2.776256 2.367991 6.076462 3.303956 4.076457 33 H 3.337229 3.902752 7.419957 2.566503 2.075226 34 H 3.340734 2.314406 6.389766 3.352057 2.059550 35 H 4.386975 4.975540 6.949693 2.530017 5.200089 36 H 4.788842 3.939982 5.470886 3.111016 5.151856 37 H 3.828927 4.642524 7.093879 3.847499 5.928563 38 H 5.213363 4.583199 6.353564 0.972417 2.490304 39 H 6.455406 4.491477 4.493675 2.327222 3.854533 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398383 42 H 5.817864 3.137376 5.825326 4.845621 2.128279 43 H 2.453021 6.812870 11.102319 6.152053 6.678613 44 H 8.044391 6.180022 6.756033 4.636190 3.129739 45 H 4.441314 8.713331 12.665436 7.041078 8.074447 46 H 4.896158 7.381623 10.107010 3.877551 5.882207 47 H 6.782586 10.856068 14.515835 8.491314 9.721723 48 H 7.107836 9.839735 12.362705 6.143021 8.015028 6 7 8 9 10 6 N 0.000000 7 N 5.128208 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687316 12.755743 0.000000 10 C 3.201416 2.981322 4.423669 10.328560 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544998 2.429676 3.603195 10.341681 1.548958 13 C 4.650869 3.361916 4.202153 11.775645 1.536026 14 C 3.033655 5.406666 6.925836 10.124822 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508610 4.201120 4.381882 12.881053 2.574649 17 C 5.474174 3.649790 4.515836 12.163740 2.547977 18 C 1.379111 6.024210 7.797124 6.865034 4.409207 19 C 6.841474 5.096212 4.853254 14.179855 3.864428 20 C 6.813720 4.639375 4.973785 13.520319 3.842252 21 C 6.043865 2.199906 1.323091 12.288207 3.533514 22 C 2.313861 6.500646 7.980022 7.767282 4.790542 23 C 7.379797 5.254226 5.111409 14.446210 4.328699 24 C 2.457585 6.733443 8.662276 5.389545 5.512620 25 C 6.438310 1.321959 1.355227 11.791853 4.084919 26 C 3.735697 7.968329 9.812813 4.831762 6.815849 27 C 2.839499 6.454647 8.557832 4.833002 5.541324 28 C 4.873155 8.813173 10.737640 3.509159 7.908022 29 C 4.222189 7.466620 9.599712 3.510362 6.834917 30 C 5.068685 8.590562 10.641496 2.595248 7.917386 31 C 6.469993 9.720545 11.787153 1.159870 9.238577 32 H 3.327667 4.962016 5.977799 10.939022 2.141144 33 H 2.956140 2.719295 4.199480 9.354084 2.163952 34 H 3.981897 3.304716 3.917248 10.983749 2.197568 35 H 2.805749 5.332638 7.109195 9.341759 2.828502 36 H 4.067413 5.511457 6.830733 11.087158 2.770796 37 H 3.275185 6.411637 7.883461 10.193531 3.500324 38 H 3.766400 1.995260 4.085607 9.642690 1.934789 39 H 5.244090 3.549108 4.836466 11.459463 2.711753 40 H 7.577363 5.917055 5.377191 15.022876 4.726188 41 H 7.553300 5.225397 5.578991 13.927126 4.711021 42 H 6.368422 3.227688 2.152230 12.883761 3.923945 43 H 3.356289 7.348487 8.726851 7.732311 5.806784 44 H 7.160896 2.101082 2.149991 11.991531 4.924088 45 H 4.091014 8.426182 10.123693 5.633805 7.124226 46 H 2.469229 5.640087 7.810097 5.651285 4.737361 47 H 5.836282 9.794310 11.659131 3.490957 8.896544 48 H 4.854570 7.550524 9.738359 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845165 4.491899 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672389 4.405045 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831146 20 C 4.741690 4.800293 2.438388 4.687050 6.166245 21 C 4.828880 2.528658 3.455452 6.032662 5.411103 22 C 3.915542 4.546476 6.180027 4.770696 2.436423 23 C 5.074823 5.075013 2.792774 5.196203 6.528080 24 C 4.939854 5.514890 7.018399 5.351129 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159709 6.694667 8.324103 6.587919 4.722652 27 C 5.222592 5.699527 7.004525 5.437871 4.124355 28 C 7.352881 7.806952 9.420985 7.672596 5.972203 29 C 6.583862 6.969028 8.272496 6.705564 5.509122 30 C 7.536221 7.927395 9.399590 7.724837 6.301897 31 C 8.916898 9.250594 10.701082 9.038746 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066535 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624630 4.935217 40 H 5.163146 5.067391 3.424257 5.650332 6.474470 41 H 5.621930 5.709010 3.422468 5.387533 7.021654 42 H 4.986074 2.864565 3.751029 6.271499 5.564691 43 H 4.950588 5.417272 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880126 7.254462 7.021473 45 H 6.339200 6.913911 8.605730 6.862314 4.846740 46 H 4.577652 5.051779 6.142398 4.721017 3.722653 47 H 8.289023 8.733348 10.412802 8.629359 6.866489 48 H 7.050418 7.368182 8.507815 7.059135 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505460 4.151528 6.832457 4.226508 4.784596 22 C 6.653274 7.278619 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767529 1.475717 9.251504 9.140423 25 C 4.677914 4.178462 7.308244 5.290156 4.840811 26 C 9.121716 9.132130 2.510230 10.487127 10.499423 27 C 8.069265 7.525565 2.483457 9.376083 8.903928 28 C 10.310135 10.120152 3.780601 11.668338 11.500415 29 C 9.387517 8.690671 3.763104 10.676178 10.057468 30 C 10.430798 9.924651 4.269821 11.755864 11.302147 31 C 11.778253 11.143852 5.705175 13.088339 12.510934 32 H 2.753043 3.846054 4.310333 3.981414 4.815999 33 H 4.137737 4.473027 3.612490 5.461308 5.725208 34 H 2.924301 4.162971 4.688571 4.204467 5.161129 35 H 4.570975 3.833107 4.107388 5.593194 4.990927 36 H 3.385751 3.000769 5.355822 4.171955 3.851600 37 H 4.564671 4.627195 4.322438 5.532258 5.581773 38 H 3.997832 2.877103 4.909812 5.046632 4.191061 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405904 4.636690 7.082458 4.054141 5.150409 43 H 7.570226 8.315716 2.212043 8.914957 9.572484 44 H 5.562489 4.717725 8.035619 6.057851 5.271266 45 H 9.260544 9.533793 2.740515 10.626433 10.873824 46 H 7.291212 6.553967 2.671807 8.555939 7.924041 47 H 11.250138 11.155544 4.655327 12.615965 12.533512 48 H 9.712343 8.761014 4.630357 10.947212 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834519 2.538386 9.781429 0.000000 25 C 2.090525 7.713338 5.337664 8.010228 0.000000 26 C 8.959517 3.032858 11.088845 1.400356 9.212473 27 C 7.902180 3.763369 9.718286 1.400137 7.715941 28 C 9.988507 4.412961 12.186726 2.421563 10.029690 29 C 9.048599 4.946553 10.948255 2.421653 8.669395 30 C 10.029743 5.208998 12.124604 2.794299 9.784502 31 C 11.260969 6.620430 13.396129 4.229676 10.864005 32 H 4.832242 4.221901 4.843605 5.693701 5.970240 33 H 3.240222 3.838544 6.111540 4.607160 3.883934 34 H 2.645197 4.510091 5.149831 5.945730 4.135850 35 H 6.341663 4.878602 5.739967 4.914658 6.512260 36 H 6.020828 5.792183 4.341070 6.411267 6.495006 37 H 6.910527 4.658436 5.957324 5.393466 7.551776 38 H 3.706802 5.654391 5.090493 5.583102 3.187846 39 H 4.603484 7.258904 3.369686 7.386746 4.193916 40 H 4.714023 8.513585 2.161183 9.971237 6.017746 41 H 5.591624 9.418319 2.143918 9.810261 5.318375 42 H 1.080340 6.927807 4.875594 8.203954 3.149902 43 H 7.620457 1.079855 9.811901 2.943066 8.517486 44 H 3.134654 8.551717 5.900657 8.601815 1.080361 45 H 9.176156 2.746003 11.343091 2.161946 9.653892 46 H 7.212891 4.024199 8.803128 2.146125 6.907934 47 H 10.888782 5.076793 13.182739 3.404427 10.992122 48 H 9.315869 5.884825 11.089144 3.404744 8.698477 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748078 4.815046 6.820956 6.052681 6.952411 34 H 7.012018 6.349765 8.218307 7.659186 8.504253 35 H 6.209178 4.755833 7.159619 5.936210 7.043508 36 H 7.668920 6.417778 8.736822 7.655995 8.732622 37 H 6.493916 5.651901 7.607649 6.898542 7.785593 38 H 6.942348 5.169724 7.782329 6.244741 7.480575 39 H 8.779723 6.966947 9.660041 8.039440 9.332351 40 H 11.148915 10.203332 12.378841 11.530655 12.554989 41 H 11.191971 9.446559 12.120307 10.521565 11.816803 42 H 9.260704 8.437886 10.372121 9.642145 10.546241 43 H 2.930859 4.299477 4.259553 5.300441 5.284324 44 H 9.807614 8.157132 10.517461 8.991316 10.145434 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266311 3.314919 0.000000 34 H 9.868288 2.595272 1.778606 0.000000 35 H 8.292817 3.058508 4.276903 4.727829 0.000000 36 H 10.020024 2.493837 4.742108 4.532871 1.776047 37 H 9.104506 2.475473 4.896663 4.856704 1.774496 38 H 8.646925 4.034885 2.568280 3.478299 3.477091 39 H 10.482646 4.300057 4.508518 4.619376 3.513604 40 H 13.914145 4.513237 6.141341 4.679414 6.470438 41 H 12.962096 5.791039 6.572839 6.161504 5.545218 42 H 11.825852 4.755017 3.634098 2.541518 6.740116 43 H 6.624517 5.157612 4.669500 5.284458 5.936722 44 H 11.129594 6.907433 4.773922 5.187480 7.119732 45 H 4.583949 6.830185 6.005076 7.066073 6.642532 46 H 4.598456 5.585188 4.269272 5.814616 3.952156 47 H 2.675067 8.948875 7.736486 9.076938 8.160381 48 H 2.675714 8.056726 6.502842 8.162323 6.180752 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139683 4.681543 2.399555 0.000000 40 H 4.982735 6.188878 6.023457 4.948185 0.000000 41 H 4.513169 6.280414 4.739075 2.495003 4.297512 42 H 6.247156 7.042440 4.523536 5.259573 4.309747 43 H 6.831118 5.625391 6.642793 8.316916 9.352783 44 H 7.182426 8.308151 3.712038 4.569603 6.816142 45 H 7.950380 6.657798 7.495621 9.291910 11.200521 46 H 5.623796 5.094761 4.210708 5.939498 9.435438 47 H 9.705764 8.494672 8.828912 10.721143 13.289280 48 H 7.925036 7.345155 6.299354 8.004446 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047891 0.000000 43 H 10.461524 7.598379 0.000000 44 H 5.549825 4.165655 9.358825 0.000000 45 H 11.635809 9.355293 2.296795 10.330667 0.000000 46 H 8.422872 7.817735 4.765062 7.319345 4.294304 47 H 13.173603 11.225857 4.717125 11.489977 2.455646 48 H 10.456949 10.003147 6.316390 8.897146 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190869131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769539240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3435 459. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000454 -0.000003003 -0.000001956 2 9 0.000000305 -0.000002019 -0.000000400 3 9 -0.000000251 0.000001653 0.000000230 4 8 -0.000000192 0.000001452 0.000000520 5 7 0.000000188 -0.000000803 0.000002786 6 7 0.000000032 -0.000000335 -0.000001391 7 7 -0.000000002 0.000000499 0.000003592 8 7 0.000000147 -0.000000694 0.000004804 9 7 -0.000000244 0.000001744 -0.000000288 10 6 -0.000000047 0.000000168 0.000000092 11 6 0.000000033 -0.000000348 -0.000001533 12 6 0.000000182 -0.000001136 0.000001280 13 6 -0.000000101 0.000000536 0.000000199 14 6 -0.000000190 0.000001011 -0.000002661 15 6 0.000000150 -0.000001069 -0.000001626 16 6 0.000000089 -0.000000525 -0.000000167 17 6 -0.000000332 0.000002045 0.000000403 18 6 0.000000198 -0.000001306 -0.000001467 19 6 0.000000045 -0.000000212 -0.000000072 20 6 -0.000000351 0.000002460 0.000000455 21 6 0.000000249 -0.000001509 0.000003533 22 6 0.000000381 -0.000002775 -0.000001834 23 6 -0.000000212 0.000001320 0.000000223 24 6 0.000000057 -0.000000644 -0.000001249 25 6 -0.000000006 0.000000527 0.000004753 26 6 0.000000214 -0.000001444 -0.000001604 27 6 -0.000000113 0.000000774 -0.000000630 28 6 0.000000140 -0.000000828 -0.000001389 29 6 -0.000000213 0.000001407 -0.000000391 30 6 -0.000000097 0.000000573 -0.000000732 31 6 -0.000000259 0.000001228 -0.000000455 32 1 0.000000150 -0.000001200 -0.000001919 33 1 0.000000201 -0.000001277 0.000001385 34 1 0.000000364 -0.000002241 0.000000906 35 1 -0.000000316 0.000001883 -0.000002368 36 1 -0.000000266 0.000001504 -0.000002678 37 1 -0.000000144 0.000000611 -0.000003848 38 1 -0.000000206 0.000001542 0.000001636 39 1 -0.000000451 0.000002910 0.000000617 40 1 0.000000160 -0.000001079 -0.000000284 41 1 -0.000000547 0.000003609 0.000000690 42 1 0.000000431 -0.000002521 0.000003155 43 1 0.000000547 -0.000003753 -0.000001932 44 1 -0.000000136 0.000001383 0.000005631 45 1 0.000000376 -0.000002592 -0.000002137 46 1 -0.000000222 0.000001438 -0.000000334 47 1 0.000000199 -0.000001506 -0.000001675 48 1 -0.000000394 0.000002545 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 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= 1.41D-11 DEPred=-1.24D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.08763734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57111 0.42889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 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2.10711 A73 2.07713 -0.00000 -0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 -0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 -0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35949 0.00000 0.00000 0.00000 0.00000 1.35949 D8 3.03700 0.00000 -0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 -0.00000 -0.00000 0.00000 0.00000 -1.02913 D11 1.05639 -0.00000 -0.00000 0.00000 0.00000 1.05639 D12 3.12031 -0.00000 -0.00000 0.00000 -0.00000 3.12031 D13 1.97101 -0.00000 -0.00000 0.00000 0.00000 1.97101 D14 -2.22666 -0.00000 -0.00000 0.00000 0.00000 -2.22666 D15 -0.16274 -0.00000 -0.00000 0.00000 0.00000 -0.16274 D16 -0.01651 0.00000 -0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 -0.00000 0.00000 0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D23 -3.12649 -0.00000 -0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 -0.00000 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0.00000 3.13835 D78 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92758 -0.00000 -0.00000 -0.00000 -0.00000 -2.92758 D90 0.21569 -0.00000 -0.00000 -0.00000 -0.00000 0.21569 D91 0.22894 -0.00000 -0.00000 -0.00000 -0.00000 0.22894 D92 -2.91097 -0.00000 -0.00000 -0.00000 -0.00000 -2.91097 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 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0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.848899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707107 2.595522 2 9 0 -3.549908 -0.986259 1.770197 3 9 0 -6.992728 -0.953915 -1.394696 4 8 0 -0.814901 0.232493 -1.269209 5 7 0 -2.113614 2.018082 0.699683 6 7 0 1.554234 -1.055081 0.250581 7 7 0 -1.845309 2.724894 -0.422782 8 7 0 -3.653266 3.571432 0.626080 9 7 0 8.627955 0.998986 -1.668099 10 6 0 -1.513031 -0.224054 -0.137163 11 6 0 -0.879500 -1.583701 0.285860 12 6 0 -1.361794 0.816090 1.000597 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817884 -2.562547 -0.891198 15 6 0 0.487908 -1.412389 0.896637 16 6 0 -3.943215 -0.798719 0.489559 17 6 0 -3.470732 -0.253377 -1.767726 18 6 0 2.656783 -0.986618 1.076199 19 6 0 -5.286717 -0.979876 0.211876 20 6 0 -4.810248 -0.424938 -2.099537 21 6 0 -3.197514 2.528917 1.301376 22 6 0 2.414571 -1.304181 2.384057 23 6 0 -5.696302 -0.785238 -1.097866 24 6 0 3.951402 -0.574437 0.500169 25 6 0 -2.795531 3.643941 -0.420665 26 6 0 5.149797 -0.724816 1.208853 27 6 0 3.986539 -0.017661 -0.784023 28 6 0 6.354432 -0.319834 0.656983 29 6 0 5.185966 0.388804 -1.347104 30 6 0 6.375616 0.240329 -0.625640 31 6 0 7.621261 0.659684 -1.202545 32 1 0 -1.532485 -2.000846 1.057462 33 1 0 -0.306868 1.078885 1.099854 34 1 0 -1.726906 0.428185 1.950455 35 1 0 -0.157113 -2.177646 -1.668628 36 1 0 -1.813181 -2.713641 -1.315797 37 1 0 -0.436470 -3.528698 -0.552628 38 1 0 -1.008381 1.180262 -1.368681 39 1 0 -2.756862 0.021765 -2.534258 40 1 0 -5.984100 -1.260602 0.990654 41 1 0 -5.164512 -0.283300 -3.113218 42 1 0 -3.605943 2.119108 2.213723 43 1 0 3.099177 -1.311035 3.219136 44 1 0 -2.864401 4.390475 -1.198562 45 1 0 5.150999 -1.172872 2.196298 46 1 0 3.059634 0.093917 -1.333926 47 1 0 7.278045 -0.440952 1.211329 48 1 0 5.205168 0.821636 -2.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072391 3.497857 6.084812 2.958297 0.000000 6 N 2.560201 5.325996 8.704466 3.095224 4.806156 7 N 5.961598 4.635458 6.401108 2.826702 1.353329 8 N 7.156743 4.700237 5.976145 4.774615 2.188342 9 N 9.349087 12.808724 15.744659 9.482308 11.046549 10 C 3.851478 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371220 2.391856 3.829769 12 C 3.662309 2.937446 6.370068 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126943 6.400774 2.820487 5.019161 15 C 1.745602 4.153150 7.837112 3.015599 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365406 17 C 6.249058 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245370 9.960896 4.363458 5.650370 19 C 6.540180 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939779 3.563767 5.813997 4.190264 1.340830 22 C 1.715963 6.004408 10.143911 5.112457 5.863362 23 C 7.495023 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619200 11.113437 5.147765 6.598892 25 C 7.097409 5.177616 6.301229 4.034961 2.088925 26 C 4.707195 8.721716 12.420622 6.529537 7.780738 27 C 4.968483 8.016249 11.036022 4.832371 6.599811 28 C 6.081088 9.988959 13.518806 7.444100 8.784958 29 C 6.286966 9.376772 12.252581 6.003408 7.754209 30 C 6.760403 10.283996 13.443596 7.219265 8.774048 31 C 8.191661 11.676529 14.704057 8.447235 10.011569 32 H 2.776256 2.367989 6.076462 3.303956 4.076457 33 H 3.337225 3.902753 7.419957 2.566503 2.075225 34 H 3.340734 2.314407 6.389766 3.352057 2.059550 35 H 4.386976 4.975538 6.949690 2.530017 5.200089 36 H 4.788842 3.939978 5.470883 3.111018 5.151856 37 H 3.828928 4.642521 7.093877 3.847499 5.928563 38 H 5.213360 4.583200 6.353566 0.972417 2.490303 39 H 6.455405 4.491477 4.493675 2.327222 3.854532 40 H 6.946829 2.570650 2.607926 5.835831 5.080855 41 H 8.349688 5.191227 2.597194 4.752422 5.398383 42 H 5.817863 3.137381 5.825330 4.845622 2.128279 43 H 2.453021 6.812872 11.102320 6.152050 6.678612 44 H 8.044388 6.180026 6.756039 4.636190 3.129739 45 H 4.441314 8.713333 12.665436 7.041076 8.074444 46 H 4.896158 7.381626 10.107008 3.877553 5.882216 47 H 6.782586 10.856070 14.515834 8.491312 9.721723 48 H 7.107836 9.839739 12.362703 6.143022 8.015038 6 7 8 9 10 6 N 0.000000 7 N 5.128208 0.000000 8 N 6.975936 2.255094 0.000000 9 N 7.611704 10.687320 12.755748 0.000000 10 C 3.201417 2.981322 4.423670 10.328562 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.545000 2.429676 3.603195 10.341686 1.548958 13 C 4.650869 3.361917 4.202156 11.775646 1.536027 14 C 3.033654 5.406667 6.925837 10.124819 2.553497 15 C 1.296962 4.929693 6.485445 8.868650 2.546496 16 C 5.508610 4.201122 4.381886 12.881054 2.574649 17 C 5.474174 3.649790 4.515838 12.163739 2.547977 18 C 1.379111 6.024210 7.797124 6.865034 4.409207 19 C 6.841474 5.096214 4.853260 14.179855 3.864428 20 C 6.813719 4.639376 4.973788 13.520317 3.842253 21 C 6.043867 2.199906 1.323091 12.288213 3.533514 22 C 2.313861 6.500643 7.980021 7.767283 4.790541 23 C 7.379797 5.254228 5.111414 14.446209 4.328699 24 C 2.457585 6.733444 8.662277 5.389545 5.512621 25 C 6.438310 1.321959 1.355227 11.791858 4.084919 26 C 3.735697 7.968327 9.812812 4.831762 6.815849 27 C 2.839498 6.454653 8.557838 4.833002 5.541326 28 C 4.873155 8.813172 10.737640 3.509159 7.908022 29 C 4.222189 7.466626 9.599719 3.510362 6.834919 30 C 5.068685 8.590565 10.641500 2.595248 7.917387 31 C 6.469993 9.720548 11.787159 1.159870 9.238578 32 H 3.327667 4.962016 5.977799 10.939022 2.141144 33 H 2.956142 2.719295 4.199480 9.354091 2.163952 34 H 3.981900 3.304716 3.917248 10.983755 2.197568 35 H 2.805749 5.332638 7.109196 9.341756 2.828502 36 H 4.067413 5.511458 6.830735 11.087156 2.770796 37 H 3.275184 6.411637 7.883462 10.193527 3.500324 38 H 3.766399 1.995260 4.085607 9.642690 1.934789 39 H 5.244089 3.549108 4.836467 11.459460 2.711753 40 H 7.577363 5.917058 5.377197 15.022877 4.726188 41 H 7.553299 5.225398 5.578994 13.927123 4.711021 42 H 6.368425 3.227688 2.152230 12.883768 3.923946 43 H 3.356289 7.348484 8.726849 7.732312 5.806783 44 H 7.160896 2.101082 2.149991 11.991535 4.924088 45 H 4.091015 8.426178 10.123689 5.633805 7.124226 46 H 2.469228 5.640096 7.810106 5.651285 4.737363 47 H 5.836283 9.794309 11.659129 3.490957 8.896544 48 H 4.854569 7.550533 9.738369 3.492778 7.147297 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672389 4.405047 5.888329 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867452 5.831146 20 C 4.741691 4.800293 2.438388 4.687049 6.166245 21 C 4.828881 2.528658 3.455453 6.032663 5.411104 22 C 3.915542 4.546476 6.180027 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196201 6.528080 24 C 4.939854 5.514893 7.018399 5.351128 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159710 6.694668 8.324103 6.587920 4.722652 27 C 5.222592 5.699533 7.004525 5.437868 4.124354 28 C 7.352881 7.806954 9.420985 7.672596 5.972203 29 C 6.583861 6.969034 8.272496 6.705561 5.509121 30 C 7.536221 7.927400 9.399590 7.724835 6.301897 31 C 8.916898 9.250599 10.701082 9.038743 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066536 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777949 3.753982 39 H 3.749009 3.882314 2.129819 3.624631 4.935217 40 H 5.163145 5.067392 3.424257 5.650328 6.474470 41 H 5.621930 5.709010 3.422469 5.387533 7.021654 42 H 4.986075 2.864565 3.751030 6.271499 5.564693 43 H 4.950588 5.417272 7.179491 5.814163 3.496140 44 H 6.467931 4.457618 4.880128 7.254463 7.021472 45 H 6.339201 6.913910 8.605730 6.862316 4.846741 46 H 4.577651 5.051787 6.142399 4.721012 3.722652 47 H 8.289023 8.733349 10.412802 8.629359 6.866489 48 H 7.050417 7.368190 8.507816 7.059130 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794998 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151529 6.832459 4.226512 4.784598 22 C 6.653275 7.278618 1.367481 8.008332 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767528 1.475717 9.251504 9.140422 25 C 4.677918 4.178464 7.308243 5.290161 4.840813 26 C 9.121717 9.132130 2.510230 10.487128 10.499422 27 C 8.069267 7.525564 2.483457 9.376084 8.903926 28 C 10.310136 10.120152 3.780602 11.668338 11.500414 29 C 9.387518 8.690670 3.763104 10.676179 10.057466 30 C 10.430799 9.924650 4.269821 11.755864 11.302146 31 C 11.778254 11.143851 5.705176 13.088340 12.510932 32 H 2.753043 3.846055 4.310334 3.981414 4.816000 33 H 4.137738 4.473027 3.612491 5.461309 5.725208 34 H 2.924301 4.162971 4.688574 4.204468 5.161129 35 H 4.570972 3.833106 4.107388 5.593191 4.990925 36 H 3.385747 3.000769 5.355822 4.171951 3.851600 37 H 4.564669 4.627195 4.322437 5.532256 5.581772 38 H 3.997834 2.877104 4.909810 5.046634 4.191063 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405907 4.636691 7.082460 4.054145 5.150411 43 H 7.570227 8.315716 2.212043 8.914959 9.572484 44 H 5.562493 4.717727 8.035618 6.057856 5.271269 45 H 9.260544 9.533792 2.740515 10.626434 10.873824 46 H 7.291214 6.553966 2.671807 8.555940 7.924040 47 H 11.250139 11.155544 4.655327 12.615966 12.533511 48 H 9.712344 8.761013 4.630357 10.947212 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794155 8.841909 0.000000 24 C 7.834522 2.538387 9.781428 0.000000 25 C 2.090525 7.713336 5.337668 8.010228 0.000000 26 C 8.959517 3.032858 11.088845 1.400356 9.212470 27 C 7.902187 3.763369 9.718286 1.400137 7.715947 28 C 9.988508 4.412961 12.186726 2.421563 10.029689 29 C 9.048606 4.946554 10.948254 2.421653 8.669401 30 C 10.029748 5.208998 12.124603 2.794299 9.784505 31 C 11.260975 6.620430 13.396128 4.229676 10.864009 32 H 4.832243 4.221901 4.843606 5.693701 5.970240 33 H 3.240222 3.838543 6.111540 4.607164 3.883933 34 H 2.645197 4.510093 5.149832 5.945734 4.135850 35 H 6.341663 4.878602 5.739964 4.914657 6.512261 36 H 6.020829 5.792183 4.341067 6.411266 6.495008 37 H 6.910527 4.658437 5.957322 5.393464 7.551777 38 H 3.706802 5.654387 5.090495 5.583100 3.187846 39 H 4.603484 7.258903 3.369686 7.386745 4.193916 40 H 4.714028 8.513586 2.161183 9.971238 6.017752 41 H 5.591626 9.418319 2.143918 9.810260 5.318377 42 H 1.080340 6.927807 4.875597 8.203957 3.149902 43 H 7.620456 1.079855 9.811902 2.943067 8.517483 44 H 3.134654 8.551714 5.900662 8.601814 1.080361 45 H 9.176154 2.746003 11.343091 2.161946 9.653887 46 H 7.212901 4.024199 8.803128 2.146125 6.907943 47 H 10.888782 5.076793 13.182739 3.404427 10.992120 48 H 9.315879 5.884826 11.089143 3.404744 8.698487 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525287 8.390099 33 H 5.748079 4.815054 6.820958 6.052689 6.952417 34 H 7.012020 6.349772 8.218310 7.659194 8.504259 35 H 6.209179 4.755829 7.159619 5.936206 7.043506 36 H 7.668920 6.417775 8.736822 7.655992 8.732620 37 H 6.493917 5.651896 7.607648 6.898537 7.785590 38 H 6.942345 5.169726 7.782327 6.244742 7.480574 39 H 8.779721 6.966945 9.660040 8.039438 9.332349 40 H 11.148916 10.203333 12.378842 11.530656 12.554990 41 H 11.191970 9.446557 12.120305 10.521562 11.816801 42 H 9.260705 8.437893 10.372124 9.642153 10.546247 43 H 2.930859 4.299478 4.259553 5.300443 5.284324 44 H 9.807611 8.157137 10.517459 8.991321 10.145436 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266318 3.314917 0.000000 34 H 9.868294 2.595270 1.778606 0.000000 35 H 8.292815 3.058508 4.276904 4.727829 0.000000 36 H 10.020022 2.493837 4.742109 4.532870 1.776047 37 H 9.104503 2.475473 4.896663 4.856704 1.774496 38 H 8.646926 4.034885 2.568280 3.478298 3.477092 39 H 10.482644 4.300058 4.508518 4.619376 3.513604 40 H 13.914146 4.513236 6.141342 4.679415 6.470434 41 H 12.962094 5.791041 6.572839 6.161504 5.545216 42 H 11.825858 4.755017 3.634097 2.541518 6.740117 43 H 6.624518 5.157612 4.669498 5.284459 5.936722 44 H 11.129597 6.907433 4.773921 5.187480 7.119732 45 H 4.583949 6.830186 6.005074 7.066074 6.642535 46 H 4.598456 5.585188 4.269284 5.814624 3.952149 47 H 2.675067 8.948876 7.736488 9.076940 8.160382 48 H 2.675714 8.056725 6.502853 8.162332 6.180746 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139685 4.681544 2.399556 0.000000 40 H 4.982730 6.188874 6.023459 4.948185 0.000000 41 H 4.513169 6.280414 4.739076 2.495003 4.297512 42 H 6.247157 7.042440 4.523536 5.259573 4.309753 43 H 6.831118 5.625392 6.642789 8.316915 9.352785 44 H 7.182428 8.308152 3.712038 4.569604 6.816147 45 H 7.950382 6.657801 7.495617 9.291909 11.200522 46 H 5.623792 5.094753 4.210712 5.939497 9.435439 47 H 9.705764 8.494672 8.828909 10.721141 13.289281 48 H 7.925031 7.345147 6.299357 8.004444 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461524 7.598379 0.000000 44 H 5.549828 4.165655 9.358821 0.000000 45 H 11.635809 9.355291 2.296794 10.330661 0.000000 46 H 8.422870 7.817744 4.765063 7.319353 4.294304 47 H 13.173601 11.225859 4.717125 11.489973 2.455646 48 H 10.456946 10.003157 6.316392 8.897155 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189181725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767851930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000452 -0.000003022 -0.000001992 2 9 0.000000308 -0.000001978 -0.000000384 3 9 -0.000000253 0.000001691 0.000000257 4 8 -0.000000232 0.000001410 0.000000504 5 7 0.000000160 -0.000000787 0.000002789 6 7 0.000000014 -0.000000325 -0.000001389 7 7 -0.000000025 0.000000484 0.000003553 8 7 0.000000160 -0.000000687 0.000004826 9 7 -0.000000214 0.000001796 -0.000000283 10 6 -0.000000016 0.000000160 0.000000129 11 6 0.000000032 -0.000000342 -0.000001549 12 6 0.000000198 -0.000001144 0.000001281 13 6 -0.000000066 0.000000543 0.000000122 14 6 -0.000000187 0.000001007 -0.000002679 15 6 0.000000135 -0.000001056 -0.000001593 16 6 0.000000071 -0.000000529 -0.000000133 17 6 -0.000000292 0.000002023 0.000000433 18 6 0.000000167 -0.000001319 -0.000001478 19 6 0.000000029 -0.000000168 -0.000000075 20 6 -0.000000366 0.000002432 0.000000462 21 6 0.000000289 -0.000001458 0.000003567 22 6 0.000000404 -0.000002795 -0.000001791 23 6 -0.000000206 0.000001293 0.000000204 24 6 0.000000093 -0.000000670 -0.000001256 25 6 -0.000000041 0.000000468 0.000004742 26 6 0.000000249 -0.000001537 -0.000001640 27 6 -0.000000121 0.000000864 -0.000000636 28 6 0.000000142 -0.000000850 -0.000001507 29 6 -0.000000128 0.000001474 -0.000000295 30 6 -0.000000021 0.000000629 -0.000000768 31 6 -0.000000436 0.000001139 -0.000000384 32 1 0.000000163 -0.000001215 -0.000001916 33 1 0.000000218 -0.000001287 0.000001394 34 1 0.000000357 -0.000002221 0.000000889 35 1 -0.000000319 0.000001880 -0.000002356 36 1 -0.000000263 0.000001503 -0.000002678 37 1 -0.000000144 0.000000608 -0.000003852 38 1 -0.000000233 0.000001548 0.000001626 39 1 -0.000000434 0.000002898 0.000000609 40 1 0.000000157 -0.000001055 -0.000000284 41 1 -0.000000546 0.000003600 0.000000686 42 1 0.000000431 -0.000002501 0.000003162 43 1 0.000000555 -0.000003753 -0.000001941 44 1 -0.000000144 0.000001378 0.000005620 45 1 0.000000371 -0.000002653 -0.000002150 46 1 -0.000000245 0.000001476 -0.000000315 47 1 0.000000193 -0.000001550 -0.000001692 48 1 -0.000000412 0.000002600 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000064 Search for a local minimum. Step number 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= -1.82D-12 DEPred=-4.85D-12 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.15303192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42389 0.57611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 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D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.371645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707107 2.595523 2 9 0 -3.549908 -0.986257 1.770198 3 9 0 -6.992727 -0.953912 -1.394695 4 8 0 -0.814901 0.232492 -1.269208 5 7 0 -2.113614 2.018082 0.699682 6 7 0 1.554235 -1.055081 0.250581 7 7 0 -1.845306 2.724895 -0.422781 8 7 0 -3.653271 3.571427 0.626073 9 7 0 8.627954 0.998989 -1.668099 10 6 0 -1.513031 -0.224054 -0.137162 11 6 0 -0.879500 -1.583701 0.285862 12 6 0 -1.361794 0.816091 1.000598 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817884 -2.562548 -0.891195 15 6 0 0.487909 -1.412389 0.896639 16 6 0 -3.943215 -0.798717 0.489560 17 6 0 -3.470731 -0.253377 -1.767726 18 6 0 2.656784 -0.986619 1.076200 19 6 0 -5.286717 -0.979873 0.211877 20 6 0 -4.810247 -0.424937 -2.099537 21 6 0 -3.197519 2.528913 1.301370 22 6 0 2.414573 -1.304182 2.384057 23 6 0 -5.696302 -0.785235 -1.097866 24 6 0 3.951402 -0.574438 0.500169 25 6 0 -2.795532 3.643939 -0.420668 26 6 0 5.149798 -0.724821 1.208850 27 6 0 3.986538 -0.017656 -0.784021 28 6 0 6.354433 -0.319839 0.656980 29 6 0 5.185965 0.388810 -1.347102 30 6 0 6.375616 0.240330 -0.625640 31 6 0 7.621260 0.659686 -1.202545 32 1 0 -1.532485 -2.000845 1.057464 33 1 0 -0.306868 1.078885 1.099855 34 1 0 -1.726906 0.428186 1.950456 35 1 0 -0.157114 -2.177647 -1.668626 36 1 0 -1.813181 -2.713641 -1.315794 37 1 0 -0.436471 -3.528698 -0.552625 38 1 0 -1.008379 1.180261 -1.368680 39 1 0 -2.756860 0.021764 -2.534257 40 1 0 -5.984100 -1.260598 0.990654 41 1 0 -5.164510 -0.283299 -3.113217 42 1 0 -3.605951 2.119102 2.213716 43 1 0 3.099178 -1.311035 3.219136 44 1 0 -2.864400 4.390473 -1.198565 45 1 0 5.151001 -1.172882 2.196293 46 1 0 3.059632 0.093925 -1.333922 47 1 0 7.278046 -0.440960 1.211324 48 1 0 5.205166 0.821646 -2.340835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072392 3.497856 6.084810 2.958297 0.000000 6 N 2.560201 5.325997 8.704466 3.095223 4.806156 7 N 5.961599 4.635458 6.401108 2.826703 1.353329 8 N 7.156746 4.700232 5.976133 4.774612 2.188342 9 N 9.349087 12.808724 15.744658 9.482306 11.046548 10 C 3.851479 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662310 2.937445 6.370067 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921587 4.126943 6.400774 2.820487 5.019161 15 C 1.745602 4.153151 7.837112 3.015599 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249059 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245371 9.960897 4.363458 5.650371 19 C 6.540181 2.333433 2.343548 4.864215 4.392524 20 C 7.397006 4.108330 2.353686 4.133334 4.590838 21 C 5.939782 3.563761 5.813987 4.190262 1.340830 22 C 1.715963 6.004409 10.143912 5.112457 5.863363 23 C 7.495024 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619201 11.113437 5.147764 6.598893 25 C 7.097410 5.177614 6.301224 4.034959 2.088925 26 C 4.707195 8.721717 12.420622 6.529537 7.780741 27 C 4.968483 8.016248 11.036021 4.832369 6.599808 28 C 6.081088 9.988961 13.518805 7.444099 8.784960 29 C 6.286965 9.376772 12.252580 6.003407 7.754206 30 C 6.760402 10.283996 13.443595 7.219263 8.774047 31 C 8.191661 11.676529 14.704056 8.447233 10.011568 32 H 2.776257 2.367990 6.076463 3.303956 4.076457 33 H 3.337227 3.902753 7.419957 2.566503 2.075225 34 H 3.340735 2.314407 6.389766 3.352057 2.059550 35 H 4.386976 4.975538 6.949690 2.530018 5.200089 36 H 4.788842 3.939978 5.470884 3.111019 5.151855 37 H 3.828927 4.642522 7.093878 3.847499 5.928563 38 H 5.213360 4.583200 6.353565 0.972417 2.490303 39 H 6.455406 4.491477 4.493675 2.327222 3.854532 40 H 6.946831 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398382 42 H 5.817867 3.137372 5.825316 4.845618 2.128279 43 H 2.453021 6.812874 11.102321 6.152050 6.678613 44 H 8.044389 6.180024 6.756035 4.636189 3.129739 45 H 4.441315 8.713335 12.665437 7.041076 8.074449 46 H 4.896158 7.381624 10.107007 3.877550 5.882211 47 H 6.782586 10.856071 14.515834 8.491311 9.721726 48 H 7.107836 9.839737 12.362702 6.143020 8.015033 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975936 2.255094 0.000000 9 N 7.611704 10.687316 12.755749 0.000000 10 C 3.201416 2.981323 4.423667 10.328561 0.000000 11 C 2.490732 4.472020 5.863863 10.043900 1.558509 12 C 3.545001 2.429676 3.603195 10.341685 1.548958 13 C 4.650869 3.361919 4.202149 11.775644 1.536027 14 C 3.033654 5.406668 6.925833 10.124820 2.553497 15 C 1.296962 4.929693 6.485445 8.868650 2.546496 16 C 5.508610 4.201123 4.381878 12.881053 2.574649 17 C 5.474173 3.649793 4.515829 12.163737 2.547977 18 C 1.379111 6.024209 7.797127 6.865033 4.409207 19 C 6.841474 5.096215 4.853250 14.179854 3.864428 20 C 6.813719 4.639378 4.973778 13.520316 3.842252 21 C 6.043867 2.199907 1.323091 12.288214 3.533511 22 C 2.313861 6.500643 7.980024 7.767282 4.790542 23 C 7.379797 5.254229 5.111403 14.446208 4.328699 24 C 2.457585 6.733443 8.662280 5.389545 5.512620 25 C 6.438310 1.321959 1.355227 11.791856 4.084918 26 C 3.735697 7.968327 9.812818 4.831762 6.815849 27 C 2.839499 6.454648 8.557836 4.833001 5.541325 28 C 4.873155 8.813172 10.737645 3.509159 7.908022 29 C 4.222189 7.466621 9.599717 3.510362 6.834918 30 C 5.068685 8.590562 10.641502 2.595248 7.917386 31 C 6.469993 9.720545 11.787160 1.159870 9.238577 32 H 3.327667 4.962016 5.977796 10.939022 2.141144 33 H 2.956143 2.719294 4.199481 9.354090 2.163952 34 H 3.981901 3.304716 3.917248 10.983755 2.197568 35 H 2.805748 5.332639 7.109192 9.341757 2.828502 36 H 4.067413 5.511459 6.830729 11.087157 2.770796 37 H 3.275184 6.411638 7.883458 10.193529 3.500324 38 H 3.766398 1.995261 4.085605 9.642688 1.934789 39 H 5.244088 3.549110 4.836460 11.459458 2.711753 40 H 7.577363 5.917058 5.377188 15.022877 4.726188 41 H 7.553299 5.225400 5.578983 13.927121 4.711021 42 H 6.368426 3.227688 2.152230 12.883771 3.923942 43 H 3.356289 7.348484 8.726854 7.732311 5.806783 44 H 7.160896 2.101082 2.149991 11.991532 4.924088 45 H 4.091014 8.426181 10.123698 5.633804 7.124226 46 H 2.469228 5.640088 7.810100 5.651285 4.737361 47 H 5.836282 9.794309 11.659136 3.490957 8.896544 48 H 4.854570 7.550526 9.738365 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640740 1.394828 3.624661 4.910496 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449005 4.387777 2.448857 4.867452 5.831147 20 C 4.741691 4.800293 2.438388 4.687049 6.166245 21 C 4.828878 2.528658 3.455447 6.032659 5.411104 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074823 5.075013 2.792775 5.196201 6.528080 24 C 4.939854 5.514893 7.018399 5.351128 3.585406 25 C 5.612360 3.474526 4.081990 6.530924 6.171121 26 C 6.159709 6.694670 8.324103 6.587918 4.722652 27 C 5.222592 5.699531 7.004524 5.437870 4.124355 28 C 7.352881 7.806956 9.420985 7.672595 5.972203 29 C 6.583862 6.969032 8.272495 6.705563 5.509122 30 C 7.536221 7.927399 9.399589 7.724836 6.301897 31 C 8.916898 9.250598 10.701081 9.038744 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181561 2.622864 34 H 2.745298 1.089039 2.864445 4.224428 3.066537 35 H 2.166711 4.187897 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223912 2.423014 2.715578 3.777949 3.753982 39 H 3.749009 3.882314 2.129819 3.624630 4.935217 40 H 5.163146 5.067391 3.424257 5.650329 6.474471 41 H 5.621930 5.709009 3.422468 5.387533 7.021654 42 H 4.986072 2.864565 3.751022 6.271494 5.564693 43 H 4.950588 5.417273 7.179492 5.814162 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021472 45 H 6.339200 6.913913 8.605730 6.862314 4.846740 46 H 4.577651 5.051783 6.142397 4.721016 3.722653 47 H 8.289023 8.733351 10.412802 8.629358 6.866489 48 H 7.050418 7.368186 8.507814 7.059133 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505456 4.151522 6.832461 4.226503 4.784589 22 C 6.653276 7.278618 1.367481 8.008333 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897809 7.767527 1.475717 9.251504 9.140422 25 C 4.677915 4.178461 7.308244 5.290157 4.840809 26 C 9.121718 9.132129 2.510230 10.487128 10.499421 27 C 8.069266 7.525563 2.483457 9.376083 8.903925 28 C 10.310136 10.120151 3.780602 11.668339 11.500413 29 C 9.387517 8.690668 3.763104 10.676178 10.057465 30 C 10.430799 9.924648 4.269821 11.755864 11.302145 31 C 11.778254 11.143849 5.705175 13.088339 12.510930 32 H 2.753044 3.846055 4.310334 3.981415 4.816001 33 H 4.137737 4.473027 3.612492 5.461308 5.725208 34 H 2.924301 4.162971 4.688575 4.204467 5.161129 35 H 4.570972 3.833105 4.107388 5.593191 4.990924 36 H 3.385747 3.000769 5.355822 4.171952 3.851600 37 H 4.564669 4.627195 4.322437 5.532256 5.581773 38 H 3.997834 2.877104 4.909809 5.046634 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405896 4.636682 7.082464 4.054132 5.150399 43 H 7.570228 8.315716 2.212043 8.914960 9.572484 44 H 5.562491 4.717725 8.035618 6.057853 5.271266 45 H 9.260546 9.533792 2.740515 10.626435 10.873823 46 H 7.291212 6.553964 2.671807 8.555938 7.924038 47 H 11.250140 11.155543 4.655327 12.615966 12.533511 48 H 9.712343 8.761011 4.630357 10.947211 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794145 8.841910 0.000000 24 C 7.834525 2.538387 9.781428 0.000000 25 C 2.090525 7.713337 5.337664 8.010228 0.000000 26 C 8.959523 3.032859 11.088845 1.400356 9.212473 27 C 7.902186 3.763369 9.718285 1.400137 7.715943 28 C 9.988513 4.412961 12.186725 2.421563 10.029691 29 C 9.048605 4.946553 10.948253 2.421653 8.669397 30 C 10.029750 5.208998 12.124602 2.794299 9.784504 31 C 11.260976 6.620430 13.396127 4.229676 10.864007 32 H 4.832240 4.221901 4.843607 5.693701 5.970239 33 H 3.240224 3.838544 6.111540 4.607164 3.883933 34 H 2.645197 4.510094 5.149831 5.945735 4.135850 35 H 6.341660 4.878602 5.739964 4.914657 6.512259 36 H 6.020823 5.792183 4.341067 6.411266 6.495006 37 H 6.910524 4.658436 5.957323 5.393465 7.551775 38 H 3.706800 5.654387 5.090494 5.583099 3.187844 39 H 4.603478 7.258902 3.369686 7.386743 4.193914 40 H 4.714019 8.513588 2.161183 9.971238 6.017748 41 H 5.591617 9.418319 2.143918 9.810259 5.318373 42 H 1.080340 6.927813 4.875584 8.203961 3.149902 43 H 7.620461 1.079855 9.811903 2.943067 8.517485 44 H 3.134654 8.551715 5.900658 8.601814 1.080361 45 H 9.176162 2.746003 11.343092 2.161946 9.653892 46 H 7.212896 4.024199 8.803126 2.146125 6.907936 47 H 10.888789 5.076793 13.182738 3.404427 10.992123 48 H 9.315876 5.884825 11.089141 3.404744 8.698480 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748082 4.815052 6.820960 6.052687 6.952417 34 H 7.012023 6.349770 8.218312 7.659192 8.504259 35 H 6.209178 4.755831 7.159618 5.936208 7.043507 36 H 7.668919 6.417777 8.736821 7.655993 8.732620 37 H 6.493915 5.651899 7.607647 6.898540 7.785591 38 H 6.942345 5.169722 7.782326 6.244739 7.480572 39 H 8.779720 6.966943 9.660038 8.039436 9.332347 40 H 11.148917 10.203333 12.378843 11.530655 12.554990 41 H 11.191969 9.446555 12.120304 10.521560 11.816799 42 H 9.260712 8.437893 10.372131 9.642153 10.546250 43 H 2.930860 4.299477 4.259553 5.300442 5.284324 44 H 9.807613 8.157133 10.517460 8.991316 10.145434 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266317 3.314917 0.000000 34 H 9.868293 2.595270 1.778606 0.000000 35 H 8.292816 3.058508 4.276905 4.727829 0.000000 36 H 10.020023 2.493837 4.742109 4.532870 1.776047 37 H 9.104504 2.475473 4.896664 4.856704 1.774496 38 H 8.646923 4.034885 2.568279 3.478298 3.477092 39 H 10.482642 4.300058 4.508518 4.619376 3.513603 40 H 13.914146 4.513237 6.141341 4.679414 6.470435 41 H 12.962092 5.791041 6.572839 6.161503 5.545216 42 H 11.825861 4.755013 3.634100 2.541518 6.740112 43 H 6.624517 5.157612 4.669499 5.284461 5.936722 44 H 11.129594 6.907433 4.773921 5.187480 7.119731 45 H 4.583949 6.830185 6.005078 7.066078 6.642532 46 H 4.598456 5.585188 4.269279 5.814621 3.952154 47 H 2.675067 8.948875 7.736490 9.076943 8.160380 48 H 2.675714 8.056726 6.502849 8.162329 6.180750 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139685 4.681544 2.399556 0.000000 40 H 4.982730 6.188876 6.023458 4.948185 0.000000 41 H 4.513169 6.280414 4.739076 2.495003 4.297512 42 H 6.247149 7.042435 4.523534 5.259565 4.309739 43 H 6.831118 5.625391 6.642789 8.316914 9.352787 44 H 7.182427 8.308150 3.712037 4.569602 6.816144 45 H 7.950379 6.657797 7.495617 9.291908 11.200524 46 H 5.623795 5.094758 4.210707 5.939494 9.435438 47 H 9.705763 8.494670 8.828909 10.721140 13.289283 48 H 7.925034 7.345152 6.299352 8.004442 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461524 7.598386 0.000000 44 H 5.549825 4.165655 9.358822 0.000000 45 H 11.635808 9.355301 2.296795 10.330665 0.000000 46 H 8.422868 7.817741 4.765062 7.319345 4.294304 47 H 13.173600 11.225867 4.717126 11.489976 2.455646 48 H 10.456943 10.003155 6.316391 8.897147 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191376242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770046249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000003002 -0.000001997 2 9 0.000000301 -0.000002009 -0.000000399 3 9 -0.000000262 0.000001647 0.000000237 4 8 -0.000000206 0.000001451 0.000000519 5 7 0.000000134 -0.000000810 0.000002729 6 7 0.000000011 -0.000000336 -0.000001397 7 7 -0.000000188 0.000000276 0.000003445 8 7 0.000000272 -0.000000527 0.000004932 9 7 -0.000000147 0.000001773 -0.000000333 10 6 -0.000000031 0.000000136 0.000000127 11 6 0.000000025 -0.000000334 -0.000001563 12 6 0.000000168 -0.000001145 0.000001271 13 6 -0.000000116 0.000000553 0.000000149 14 6 -0.000000188 0.000000999 -0.000002678 15 6 0.000000140 -0.000001078 -0.000001592 16 6 0.000000103 -0.000000513 -0.000000160 17 6 -0.000000294 0.000002057 0.000000463 18 6 0.000000175 -0.000001293 -0.000001450 19 6 0.000000038 -0.000000208 -0.000000083 20 6 -0.000000361 0.000002451 0.000000454 21 6 0.000000385 -0.000001466 0.000003587 22 6 0.000000394 -0.000002791 -0.000001788 23 6 -0.000000199 0.000001311 0.000000227 24 6 0.000000058 -0.000000652 -0.000001253 25 6 -0.000000038 0.000000518 0.000004770 26 6 0.000000286 -0.000001434 -0.000001581 27 6 -0.000000108 0.000000803 -0.000000709 28 6 0.000000137 -0.000000735 -0.000001584 29 6 -0.000000007 0.000001374 -0.000000266 30 6 0.000000077 0.000000649 -0.000000823 31 6 -0.000000670 0.000001085 -0.000000261 32 1 0.000000169 -0.000001212 -0.000001921 33 1 0.000000206 -0.000001280 0.000001391 34 1 0.000000365 -0.000002228 0.000000891 35 1 -0.000000319 0.000001883 -0.000002356 36 1 -0.000000262 0.000001502 -0.000002678 37 1 -0.000000141 0.000000608 -0.000003854 38 1 -0.000000220 0.000001543 0.000001625 39 1 -0.000000448 0.000002909 0.000000611 40 1 0.000000162 -0.000001081 -0.000000286 41 1 -0.000000549 0.000003603 0.000000684 42 1 0.000000445 -0.000002475 0.000003182 43 1 0.000000552 -0.000003751 -0.000001939 44 1 -0.000000146 0.000001383 0.000005622 45 1 0.000000357 -0.000002597 -0.000002114 46 1 -0.000000245 0.000001424 -0.000000334 47 1 0.000000161 -0.000001507 -0.000001664 48 1 -0.000000423 0.000002526 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000099 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.27D-12 DEPred=-4.37D-12 R=-5.20D-01 Trust test=-5.20D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.81468191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54448 0.45552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.660729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707128 2.595511 2 9 0 -3.549898 -0.986238 1.770204 3 9 0 -6.992740 -0.953908 -1.394664 4 8 0 -0.814908 0.232476 -1.269231 5 7 0 -2.113600 2.018080 0.699664 6 7 0 1.554232 -1.055087 0.250576 7 7 0 -1.845316 2.724877 -0.422816 8 7 0 -3.653232 3.571451 0.626091 9 7 0 8.627950 0.999022 -1.668068 10 6 0 -1.513031 -0.224062 -0.137177 11 6 0 -0.879503 -1.583710 0.285848 12 6 0 -1.361780 0.816087 1.000576 13 6 0 -2.998516 -0.432735 -0.467579 14 6 0 -0.817887 -2.562557 -0.891209 15 6 0 0.487905 -1.412400 0.896628 16 6 0 -3.943214 -0.798708 0.489568 17 6 0 -3.470743 -0.253391 -1.767726 18 6 0 2.656779 -0.986627 1.076197 19 6 0 -5.286718 -0.979861 0.211896 20 6 0 -4.810262 -0.424949 -2.099526 21 6 0 -3.197475 2.528936 1.301384 22 6 0 2.414565 -1.304198 2.384052 23 6 0 -5.696311 -0.785234 -1.097846 24 6 0 3.951397 -0.574438 0.500173 25 6 0 -2.795527 3.643938 -0.420680 26 6 0 5.149792 -0.724826 1.208855 27 6 0 3.986535 -0.017644 -0.784012 28 6 0 6.354427 -0.319835 0.656992 29 6 0 5.185963 0.388830 -1.347086 30 6 0 6.375612 0.240346 -0.625623 31 6 0 7.621257 0.659711 -1.202520 32 1 0 -1.532489 -2.000854 1.057449 33 1 0 -0.306853 1.078878 1.099822 34 1 0 -1.726884 0.428188 1.950440 35 1 0 -0.157112 -2.177658 -1.668638 36 1 0 -1.813183 -2.713647 -1.315811 37 1 0 -0.436478 -3.528709 -0.552639 38 1 0 -1.008392 1.180243 -1.368710 39 1 0 -2.756876 0.021739 -2.534265 40 1 0 -5.984097 -1.260577 0.990681 41 1 0 -5.164532 -0.283320 -3.113206 42 1 0 -3.605884 2.119143 2.213747 43 1 0 3.099169 -1.311055 3.219132 44 1 0 -2.864409 4.390464 -1.198583 45 1 0 5.150993 -1.172896 2.196294 46 1 0 3.059630 0.093941 -1.333914 47 1 0 7.278039 -0.440960 1.211337 48 1 0 5.205165 0.821676 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447062 0.000000 3 F 8.751822 4.676601 0.000000 4 O 4.602037 4.266568 6.291967 0.000000 5 N 5.072396 3.497848 6.084811 2.958298 0.000000 6 N 2.560200 5.325989 8.704469 3.095230 4.806144 7 N 5.961613 4.635441 6.401087 2.826698 1.353328 8 N 7.156742 4.700235 5.976173 4.774629 2.188342 9 N 9.349086 12.808707 15.744670 9.482311 11.046517 10 C 3.851481 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371220 2.391856 3.829769 12 C 3.662314 2.937442 6.370068 2.406594 1.449334 13 C 5.013315 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126959 6.400783 2.820481 5.019162 15 C 1.745602 4.153144 7.837109 3.015606 4.309851 16 C 5.232666 1.352736 3.588040 3.734034 3.365401 17 C 6.249055 3.613902 3.610313 2.745546 3.617932 18 C 2.534771 6.245357 9.960895 4.363468 5.650359 19 C 6.540168 2.333433 2.343548 4.864215 4.392522 20 C 7.396999 4.108330 2.353686 4.133334 4.590843 21 C 5.939774 3.563769 5.814028 4.190276 1.340830 22 C 1.715963 6.004392 10.143904 5.112469 5.863358 23 C 7.495012 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619186 11.113439 5.147772 6.598874 25 C 7.097418 5.177604 6.301224 4.034967 2.088925 26 C 4.707195 8.721701 12.420623 6.529547 7.780724 27 C 4.968483 8.016235 11.036030 4.832375 6.599781 28 C 6.081088 9.988943 13.518809 7.444108 8.784939 29 C 6.286965 9.376757 12.252592 6.003412 7.754177 30 C 6.760402 10.283980 13.443604 7.219271 8.774021 31 C 8.191660 11.676512 14.704067 8.447239 10.011539 32 H 2.776254 2.367996 6.076454 3.303955 4.076460 33 H 3.337240 3.902751 7.419958 2.566501 2.075226 34 H 3.340729 2.314405 6.389769 3.352057 2.059550 35 H 4.386973 4.975551 6.949707 2.530013 5.200088 36 H 4.788840 3.940001 5.470896 3.111007 5.151857 37 H 3.828923 4.642536 7.093883 3.847496 5.928564 38 H 5.213377 4.583195 6.353558 0.972417 2.490306 39 H 6.455406 4.491476 4.493675 2.327222 3.854540 40 H 6.946815 2.570650 2.607926 5.835831 5.080849 41 H 8.349683 5.191227 2.597194 4.752422 5.398389 42 H 5.817849 3.137397 5.825381 4.845636 2.128279 43 H 2.453021 6.812854 11.102310 6.152063 6.678609 44 H 8.044401 6.180010 6.756025 4.636196 3.129738 45 H 4.441314 8.713318 12.665433 7.041087 8.074438 46 H 4.896158 7.381613 10.107019 3.877554 5.882182 47 H 6.782586 10.856053 14.515836 8.491321 9.721707 48 H 7.107836 9.839724 12.362718 6.143023 8.015000 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611705 10.687307 12.755704 0.000000 10 C 3.201414 2.981316 4.423681 10.328556 0.000000 11 C 2.490733 4.472015 5.863874 10.043901 1.558509 12 C 3.544985 2.429677 3.603195 10.341656 1.548958 13 C 4.650869 3.361902 4.202174 11.775646 1.536026 14 C 3.033659 5.406659 6.925852 10.124830 2.553497 15 C 1.296962 4.929697 6.485443 8.868650 2.546497 16 C 5.508607 4.201103 4.381897 12.881048 2.574649 17 C 5.474178 3.649777 4.515869 12.163751 2.547977 18 C 1.379111 6.024214 7.797108 6.865033 4.409205 19 C 6.841473 5.096193 4.853275 14.179853 3.864427 20 C 6.813724 4.639360 4.973823 13.520332 3.842252 21 C 6.043851 2.199906 1.323092 12.288163 3.533526 22 C 2.313861 6.500657 7.980008 7.767281 4.790543 23 C 7.379799 5.254208 5.111441 14.446217 4.328699 24 C 2.457585 6.733444 8.662253 5.389545 5.512618 25 C 6.438308 1.321959 1.355227 11.791835 4.084922 26 C 3.735696 7.968333 9.812789 4.831761 6.815848 27 C 2.839500 6.454640 8.557805 4.833001 5.541320 28 C 4.873155 8.813174 10.737611 3.509159 7.908019 29 C 4.222190 7.466611 9.599680 3.510362 6.834913 30 C 5.068686 8.590558 10.641463 2.595247 7.917382 31 C 6.469993 9.720538 11.787117 1.159870 9.238573 32 H 3.327666 4.962013 5.977809 10.939023 2.141144 33 H 2.956122 2.719302 4.199475 9.354052 2.163951 34 H 3.981879 3.304716 3.917246 10.983717 2.197568 35 H 2.805752 5.332631 7.109211 9.341767 2.828502 36 H 4.067416 5.511444 6.830755 11.087166 2.770795 37 H 3.275192 6.411631 7.883475 10.193546 3.500324 38 H 3.766407 1.995257 4.085618 9.642694 1.934789 39 H 5.244096 3.549100 4.836502 11.459478 2.711752 40 H 7.577360 5.917036 5.377206 15.022871 4.726188 41 H 7.553306 5.225384 5.579034 13.927145 4.711021 42 H 6.368404 3.227688 2.152229 12.883705 3.923963 43 H 3.356289 7.348500 8.726834 7.732309 5.806785 44 H 7.160898 2.101082 2.149990 11.991523 4.924089 45 H 4.091014 8.426192 10.123672 5.633804 7.124225 46 H 2.469230 5.640073 7.810071 5.651284 4.737356 47 H 5.836282 9.794315 11.659101 3.490957 8.896542 48 H 4.854571 7.550509 9.738325 3.492778 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077458 0.000000 15 C 1.507383 2.897982 3.869876 2.494858 0.000000 16 C 3.169236 3.087473 1.393743 3.845176 4.491896 17 C 3.563908 3.640743 1.394828 3.624662 4.910497 18 C 3.672389 4.405033 5.888328 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867465 5.831142 20 C 4.741688 4.800295 2.438388 4.687052 6.166245 21 C 4.828889 2.528658 3.455476 6.032678 5.411098 22 C 3.915542 4.546471 6.180024 4.770697 2.436423 23 C 5.074822 5.075014 2.792774 5.196210 6.528077 24 C 4.939854 5.514872 7.018399 5.351133 3.585406 25 C 5.612364 3.474527 4.081993 6.530929 6.171124 26 C 6.159709 6.694652 8.324102 6.587922 4.722651 27 C 5.222594 5.699503 7.004525 5.437880 4.124355 28 C 7.352881 7.806934 9.420985 7.672601 5.972202 29 C 6.583863 6.969003 8.272497 6.705574 5.509122 30 C 7.536222 7.927373 9.399590 7.724845 6.301897 31 C 8.916899 9.250570 10.701082 9.038754 7.719117 32 H 1.093512 2.822682 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181556 2.622860 34 H 2.745298 1.089039 2.864446 4.224429 3.066525 35 H 2.166711 4.187892 3.544133 1.090488 2.753590 36 H 2.171135 4.245991 2.706856 1.092579 3.447192 37 H 2.163874 4.705944 4.019494 1.092498 2.726466 38 H 3.223912 2.423017 2.715572 3.777943 3.753992 39 H 3.749004 3.882317 2.129819 3.624624 4.935219 40 H 5.163147 5.067390 3.424257 5.650344 6.474466 41 H 5.621926 5.709012 3.422468 5.387533 7.021655 42 H 4.986088 2.864566 3.751065 6.271522 5.564684 43 H 4.950588 5.417267 7.179488 5.814163 3.496140 44 H 6.467932 4.457619 4.880123 7.254463 7.021478 45 H 6.339200 6.913900 8.605729 6.862314 4.846740 46 H 4.577653 5.051754 6.142399 4.721028 3.722654 47 H 8.289023 8.733331 10.412801 8.629362 6.866488 48 H 7.050420 7.368154 8.507817 7.059146 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.795002 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505480 4.151561 6.832436 4.226533 4.784633 22 C 6.653265 7.278620 1.367481 8.008322 8.548314 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897803 7.767535 1.475717 9.251500 9.140429 25 C 4.677910 4.178471 7.308242 5.290151 4.840818 26 C 9.121710 9.132136 2.510230 10.487121 10.499428 27 C 8.069262 7.525574 2.483457 9.376082 8.903938 28 C 10.310128 10.120159 3.780601 11.668333 11.500422 29 C 9.387513 8.690681 3.763104 10.676178 10.057480 30 C 10.430793 9.924660 4.269821 11.755862 11.302158 31 C 11.778248 11.143862 5.705175 13.088338 12.510946 32 H 2.753041 3.846046 4.310333 3.981410 4.815991 33 H 4.137736 4.473027 3.612476 5.461308 5.725209 34 H 2.924301 4.162974 4.688550 4.204469 5.161133 35 H 4.570987 3.833114 4.107390 5.593208 4.990937 36 H 3.385766 3.000765 5.355825 4.171971 3.851601 37 H 4.564679 4.627192 4.322443 5.532266 5.581772 38 H 3.997827 2.877098 4.909824 5.046627 4.191056 39 H 3.350239 1.082997 6.584823 3.865838 2.145908 40 H 2.151660 3.865253 8.645640 1.082425 3.409625 41 H 3.838909 2.163362 8.900485 3.399471 1.083103 42 H 3.405942 4.636735 7.082427 4.054188 5.150462 43 H 7.570216 8.315717 2.212043 8.914946 9.572481 44 H 5.562480 4.717728 8.035624 6.057840 5.271266 45 H 9.260536 9.533796 2.740514 10.626425 10.873826 46 H 7.291209 6.553976 2.671807 8.555940 7.924053 47 H 11.250131 11.155551 4.655327 12.615959 12.533519 48 H 9.712340 8.761026 4.630357 10.947213 10.095597 21 22 23 24 25 21 C 0.000000 22 C 6.881866 0.000000 23 C 4.794185 8.841903 0.000000 24 C 7.834490 2.538386 9.781430 0.000000 25 C 2.090524 7.713340 5.337665 8.010221 0.000000 26 C 8.959486 3.032858 11.088845 1.400356 9.212468 27 C 7.902148 3.763368 9.718292 1.400137 7.715928 28 C 9.988472 4.412960 12.186728 2.421563 10.029682 29 C 9.048562 4.946553 10.948262 2.421653 8.669379 30 C 10.029705 5.208997 12.124609 2.794299 9.784488 31 C 11.260928 6.620429 13.396135 4.229675 10.863989 32 H 4.832254 4.221900 4.843598 5.693700 5.970243 33 H 3.240215 3.838543 6.111540 4.607138 3.883935 34 H 2.645194 4.510076 5.149834 5.945705 4.135849 35 H 6.341677 4.878602 5.739980 4.914662 6.512266 36 H 6.020851 5.792183 4.341079 6.411271 6.495009 37 H 6.910540 4.658438 5.957328 5.393475 7.551780 38 H 3.706812 5.654406 5.090487 5.583112 3.187852 39 H 4.603517 7.258909 3.369686 7.386756 4.193931 40 H 4.714044 8.513572 2.161183 9.971230 6.017739 41 H 5.591663 9.418320 2.143918 9.810271 5.318386 42 H 1.080340 6.927775 4.875648 8.203914 3.149901 43 H 7.620434 1.079855 9.811893 2.943066 8.517488 44 H 3.134653 8.551726 5.900650 8.601816 1.080361 45 H 9.176129 2.746003 11.343088 2.161946 9.653891 46 H 7.212861 4.024199 8.803135 2.146125 6.907918 47 H 10.888746 5.076793 13.182740 3.404427 10.992115 48 H 9.315831 5.884824 11.089153 3.404743 8.698457 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435377 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748061 4.815015 6.820934 6.052648 6.952383 34 H 7.011994 6.349736 8.218280 7.659157 8.504224 35 H 6.209181 4.755842 7.159623 5.936220 7.043516 36 H 7.668923 6.417786 8.736827 7.656003 8.732629 37 H 6.493922 5.651915 7.607658 6.898557 7.785606 38 H 6.942360 5.169729 7.782339 6.244744 7.480581 39 H 8.779733 6.966960 9.660054 8.039455 9.332365 40 H 11.148906 10.203329 12.378833 11.530652 12.554983 41 H 11.191980 9.446573 12.120319 10.521583 11.816819 42 H 9.260660 8.437846 10.372072 9.642099 10.546191 43 H 2.930859 4.299476 4.259552 5.300440 5.284323 44 H 9.807618 8.157127 10.517462 8.991308 10.145430 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266281 3.314925 0.000000 34 H 9.868257 2.595278 1.778606 0.000000 35 H 8.292826 3.058508 4.276894 4.727826 0.000000 36 H 10.020032 2.493838 4.742105 4.532877 1.776047 37 H 9.104520 2.475472 4.896661 4.856705 1.774496 38 H 8.646931 4.034886 2.568283 3.478300 3.477087 39 H 10.482662 4.300048 4.508519 4.619379 3.513606 40 H 13.914140 4.513234 6.141341 4.679415 6.470453 41 H 12.962115 5.791030 6.572841 6.161508 5.545227 42 H 11.825798 4.755036 3.634087 2.541515 6.740136 43 H 6.624515 5.157611 4.669501 5.284442 5.936722 44 H 11.129588 6.907433 4.773925 5.187479 7.119736 45 H 4.583949 6.830184 6.005066 7.066053 6.642532 46 H 4.598456 5.585189 4.269236 5.814587 3.952168 47 H 2.675067 8.948875 7.736468 9.076912 8.160384 48 H 2.675714 8.056727 6.502805 8.162292 6.180764 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976540 4.813241 0.000000 39 H 3.139669 4.681535 2.399552 0.000000 40 H 4.982754 6.188888 6.023451 4.948185 0.000000 41 H 4.513165 6.280410 4.739070 2.495003 4.297512 42 H 6.247192 7.042461 4.523548 5.259614 4.309790 43 H 6.831118 5.625392 6.642809 8.316921 9.352767 44 H 7.182424 8.308152 3.712043 4.569614 6.816127 45 H 7.950380 6.657801 7.495635 9.291918 11.200510 46 H 5.623806 5.094777 4.210709 5.939512 9.435436 47 H 9.705767 8.494679 8.828923 10.721155 13.289271 48 H 7.925046 7.345172 6.299353 8.004463 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047945 0.000000 43 H 10.461524 7.598341 0.000000 44 H 5.549829 4.165655 9.358834 0.000000 45 H 11.635815 9.355251 2.296796 10.330675 0.000000 46 H 8.422888 7.817699 4.765061 7.319335 4.294304 47 H 13.173614 11.225807 4.717125 11.489980 2.455646 48 H 10.456970 10.003101 6.316389 8.897132 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190394846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769065432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2129 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3026 1981. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000500 -0.000003034 -0.000001865 2 9 0.000000342 -0.000002004 -0.000000427 3 9 -0.000000216 0.000001673 0.000000244 4 8 -0.000000239 0.000001432 0.000000452 5 7 0.000000263 -0.000000819 0.000002904 6 7 0.000000021 -0.000000291 -0.000001459 7 7 -0.000000004 0.000000683 0.000003678 8 7 0.000000050 -0.000000728 0.000004778 9 7 -0.000000242 0.000001726 -0.000000278 10 6 -0.000000015 0.000000277 0.000000036 11 6 0.000000051 -0.000000438 -0.000001452 12 6 0.000000155 -0.000001160 0.000001316 13 6 -0.000000029 0.000000491 0.000000293 14 6 -0.000000187 0.000001041 -0.000002629 15 6 0.000000099 -0.000001044 -0.000001712 16 6 0.000000024 -0.000000512 -0.000000199 17 6 -0.000000388 0.000001997 0.000000298 18 6 0.000000290 -0.000001331 -0.000001463 19 6 0.000000059 -0.000000204 -0.000000049 20 6 -0.000000296 0.000002465 0.000000450 21 6 0.000000130 -0.000001532 0.000003591 22 6 0.000000341 -0.000002753 -0.000001868 23 6 -0.000000289 0.000001287 0.000000245 24 6 0.000000044 -0.000000640 -0.000001250 25 6 0.000000086 0.000000519 0.000004571 26 6 0.000000110 -0.000001535 -0.000001567 27 6 -0.000000142 0.000000759 -0.000000523 28 6 0.000000214 -0.000000950 -0.000001199 29 6 -0.000000450 0.000001502 -0.000000555 30 6 -0.000000180 0.000000514 -0.000000661 31 6 0.000000013 0.000001375 -0.000000601 32 1 0.000000122 -0.000001180 -0.000001921 33 1 0.000000234 -0.000001297 0.000001389 34 1 0.000000376 -0.000002238 0.000000897 35 1 -0.000000321 0.000001873 -0.000002379 36 1 -0.000000262 0.000001507 -0.000002680 37 1 -0.000000154 0.000000611 -0.000003832 38 1 -0.000000208 0.000001509 0.000001650 39 1 -0.000000424 0.000002933 0.000000635 40 1 0.000000150 -0.000001067 -0.000000287 41 1 -0.000000548 0.000003606 0.000000683 42 1 0.000000472 -0.000002573 0.000003142 43 1 0.000000539 -0.000003766 -0.000001933 44 1 -0.000000128 0.000001388 0.000005624 45 1 0.000000391 -0.000002590 -0.000002197 46 1 -0.000000205 0.000001468 -0.000000322 47 1 0.000000229 -0.000001526 -0.000001684 48 1 -0.000000378 0.000002577 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001547 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 0.000000061 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= -1.41D-11 DEPred=-2.66D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.96413146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90658746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 -0.00000 0.00000 0.00001 0.00001 -2.84003 D6 -0.75447 0.00000 0.00000 0.00001 0.00001 -0.75446 D7 1.35949 0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03701 -0.00000 0.00000 -0.00002 -0.00002 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02911 -0.00000 0.00000 -0.00002 -0.00002 -1.02913 D11 1.05640 -0.00000 0.00000 -0.00002 -0.00002 1.05638 D12 3.12032 -0.00000 0.00000 -0.00002 -0.00002 3.12030 D13 1.97104 -0.00000 0.00000 -0.00004 -0.00004 1.97100 D14 -2.22663 -0.00000 0.00000 -0.00004 -0.00004 -2.22667 D15 -0.16271 -0.00000 0.00000 -0.00004 -0.00004 -0.16275 D16 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02846 0.00000 0.00000 0.00002 0.00002 -3.02844 D19 0.11915 0.00000 0.00000 0.00002 0.00002 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 -0.00001 -0.00001 -0.91640 D31 1.25403 -0.00000 0.00000 -0.00001 -0.00001 1.25402 D32 -2.98332 0.00000 0.00000 -0.00001 -0.00001 -2.98333 D33 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D34 -0.81661 -0.00000 0.00000 -0.00001 -0.00001 -0.81662 D35 1.22923 -0.00000 0.00000 -0.00001 -0.00001 1.22922 D36 1.17954 -0.00000 0.00000 -0.00001 -0.00001 1.17952 D37 -2.93323 -0.00000 0.00000 -0.00001 -0.00001 -2.93325 D38 -0.88740 -0.00000 0.00000 -0.00001 -0.00001 -0.88741 D39 1.23226 0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 -0.00000 -0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 0.00000 0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20564 -0.00000 0.00000 -0.00000 -0.00000 1.20563 D48 -3.06736 -0.00000 0.00000 -0.00000 -0.00000 -3.06736 D49 0.06873 -0.00000 0.00000 -0.00001 -0.00001 0.06872 D50 1.15333 -0.00000 0.00000 -0.00000 -0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 -0.00001 -0.00001 -1.99377 D52 -0.96529 0.00000 0.00000 -0.00000 -0.00000 -0.96530 D53 2.17079 0.00000 0.00000 -0.00000 -0.00000 2.17079 D54 1.11844 0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12366 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93038 0.00000 0.00000 -0.00000 -0.00000 1.93038 D64 -1.22046 -0.00000 0.00000 -0.00001 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-3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92758 0.00000 0.00000 0.00001 0.00001 -2.92757 D90 0.21570 0.00000 0.00000 0.00001 0.00001 0.21570 D91 0.22894 0.00000 0.00000 0.00001 0.00001 0.22895 D92 -2.91097 0.00000 0.00000 0.00001 0.00001 -2.91096 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 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 0.000024 0.000004 NO Predicted change in Energy=-2.261614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707106 2.595525 2 9 0 -3.549909 -0.986254 1.770198 3 9 0 -6.992726 -0.953915 -1.394697 4 8 0 -0.814900 0.232491 -1.269207 5 7 0 -2.113614 2.018083 0.699682 6 7 0 1.554234 -1.055080 0.250583 7 7 0 -1.845303 2.724897 -0.422781 8 7 0 -3.653273 3.571425 0.626067 9 7 0 8.627953 0.998990 -1.668100 10 6 0 -1.513030 -0.224053 -0.137161 11 6 0 -0.879500 -1.583700 0.285865 12 6 0 -1.361794 0.816092 1.000598 13 6 0 -2.998512 -0.432731 -0.467576 14 6 0 -0.817886 -2.562549 -0.891190 15 6 0 0.487909 -1.412388 0.896641 16 6 0 -3.943215 -0.798716 0.489560 17 6 0 -3.470729 -0.253378 -1.767726 18 6 0 2.656784 -0.986619 1.076200 19 6 0 -5.286717 -0.979873 0.211876 20 6 0 -4.810245 -0.424940 -2.099538 21 6 0 -3.197522 2.528912 1.301366 22 6 0 2.414574 -1.304181 2.384058 23 6 0 -5.696301 -0.785237 -1.097867 24 6 0 3.951402 -0.574437 0.500169 25 6 0 -2.795530 3.643940 -0.420671 26 6 0 5.149800 -0.724831 1.208845 27 6 0 3.986536 -0.017646 -0.784017 28 6 0 6.354434 -0.319848 0.656975 29 6 0 5.185963 0.388820 -1.347099 30 6 0 6.375615 0.240331 -0.625641 31 6 0 7.621260 0.659687 -1.202546 32 1 0 -1.532485 -2.000843 1.057468 33 1 0 -0.306868 1.078886 1.099856 34 1 0 -1.726907 0.428188 1.950456 35 1 0 -0.157115 -2.177650 -1.668622 36 1 0 -1.813183 -2.713642 -1.315789 37 1 0 -0.436473 -3.528699 -0.552619 38 1 0 -1.008377 1.180261 -1.368679 39 1 0 -2.756858 0.021762 -2.534257 40 1 0 -5.984100 -1.260598 0.990653 41 1 0 -5.164508 -0.283303 -3.113219 42 1 0 -3.605956 2.119101 2.213709 43 1 0 3.099180 -1.311034 3.219135 44 1 0 -2.864397 4.390474 -1.198568 45 1 0 5.151004 -1.172900 2.196284 46 1 0 3.059629 0.093943 -1.333914 47 1 0 7.278049 -0.440978 1.211315 48 1 0 5.205162 0.821665 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602027 4.266568 6.291966 0.000000 5 N 5.072394 3.497856 6.084812 2.958297 0.000000 6 N 2.560201 5.325997 8.704465 3.095222 4.806156 7 N 5.961599 4.635459 6.401113 2.826704 1.353329 8 N 7.156748 4.700230 5.976130 4.774611 2.188342 9 N 9.349086 12.808724 15.744656 9.482305 11.046547 10 C 3.851480 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371220 2.391856 3.829769 12 C 3.662311 2.937445 6.370068 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126941 6.400771 2.820488 5.019161 15 C 1.745602 4.153151 7.837112 3.015599 4.309854 16 C 5.232679 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245372 9.960896 4.363457 5.650372 19 C 6.540183 2.333433 2.343548 4.864214 4.392526 20 C 7.397007 4.108330 2.353686 4.133333 4.590840 21 C 5.939785 3.563758 5.813984 4.190260 1.340830 22 C 1.715963 6.004411 10.143913 5.112456 5.863365 23 C 7.495025 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619202 11.113436 5.147763 6.598893 25 C 7.097411 5.177614 6.301226 4.034959 2.088925 26 C 4.707195 8.721720 12.420622 6.529537 7.780746 27 C 4.968482 8.016247 11.036019 4.832366 6.599802 28 C 6.081088 9.988963 13.518805 7.444099 8.784964 29 C 6.286965 9.376771 12.252578 6.003404 7.754201 30 C 6.760402 10.283997 13.443594 7.219262 8.774047 31 C 8.191661 11.676530 14.704054 8.447232 10.011567 32 H 2.776256 2.367990 6.076463 3.303956 4.076456 33 H 3.337227 3.902753 7.419958 2.566504 2.075225 34 H 3.340738 2.314407 6.389766 3.352057 2.059550 35 H 4.386975 4.975536 6.949686 2.530019 5.200090 36 H 4.788841 3.939975 5.470880 3.111020 5.151855 37 H 3.828926 4.642520 7.093875 3.847500 5.928563 38 H 5.213360 4.583200 6.353567 0.972417 2.490304 39 H 6.455406 4.491476 4.493675 2.327221 3.854532 40 H 6.946834 2.570650 2.607926 5.835831 5.080854 41 H 8.349689 5.191227 2.597194 4.752421 5.398384 42 H 5.817870 3.137367 5.825310 4.845616 2.128278 43 H 2.453021 6.812877 11.102322 6.152050 6.678615 44 H 8.044390 6.180025 6.756039 4.636189 3.129739 45 H 4.441314 8.713338 12.665436 7.041077 8.074458 46 H 4.896157 7.381622 10.107005 3.877545 5.882200 47 H 6.782586 10.856074 14.515833 8.491312 9.721733 48 H 7.107835 9.839735 12.362699 6.143016 8.015024 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611705 10.687313 12.755750 0.000000 10 C 3.201416 2.981324 4.423665 10.328560 0.000000 11 C 2.490732 4.472020 5.863862 10.043900 1.558510 12 C 3.545001 2.429676 3.603194 10.341685 1.548958 13 C 4.650868 3.361921 4.202146 11.775643 1.536026 14 C 3.033655 5.406670 6.925830 10.124822 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508610 4.201126 4.381876 12.881053 2.574649 17 C 5.474171 3.649796 4.515826 12.163736 2.547977 18 C 1.379111 6.024208 7.797128 6.865033 4.409207 19 C 6.841474 5.096219 4.853247 14.179854 3.864428 20 C 6.813717 4.639382 4.973775 13.520314 3.842252 21 C 6.043867 2.199907 1.323091 12.288216 3.533509 22 C 2.313861 6.500643 7.980027 7.767282 4.790542 23 C 7.379796 5.254234 5.111401 14.446206 4.328699 24 C 2.457585 6.733441 8.662281 5.389545 5.512620 25 C 6.438309 1.321959 1.355227 11.791854 4.084918 26 C 3.735696 7.968330 9.812825 4.831762 6.815850 27 C 2.839500 6.454640 8.557830 4.833002 5.541323 28 C 4.873155 8.813173 10.737652 3.509159 7.908023 29 C 4.222190 7.466613 9.599711 3.510363 6.834916 30 C 5.068685 8.590559 10.641502 2.595248 7.917386 31 C 6.469993 9.720542 11.787160 1.159870 9.238577 32 H 3.327667 4.962017 5.977794 10.939023 2.141144 33 H 2.956143 2.719293 4.199482 9.354090 2.163952 34 H 3.981902 3.304716 3.917248 10.983756 2.197568 35 H 2.805749 5.332642 7.109190 9.341759 2.828502 36 H 4.067413 5.511461 6.830725 11.087159 2.770796 37 H 3.275185 6.411640 7.883455 10.193532 3.500324 38 H 3.766395 1.995262 4.085603 9.642685 1.934789 39 H 5.244086 3.549113 4.836456 11.459456 2.711752 40 H 7.577363 5.917061 5.377186 15.022876 4.726188 41 H 7.553297 5.225404 5.578980 13.927118 4.711021 42 H 6.368427 3.227688 2.152230 12.883774 3.923939 43 H 3.356289 7.348483 8.726858 7.732310 5.806784 44 H 7.160894 2.101082 2.149991 11.991528 4.924087 45 H 4.091013 8.426187 10.123710 5.633805 7.124228 46 H 2.469230 5.640074 7.810087 5.651285 4.737357 47 H 5.836282 9.794313 11.659147 3.490957 8.896545 48 H 4.854571 7.550514 9.738354 3.492779 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845161 4.491900 17 C 3.563911 3.640741 1.394828 3.624660 4.910496 18 C 3.672389 4.405049 5.888329 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867450 5.831147 20 C 4.741690 4.800293 2.438388 4.687047 6.166245 21 C 4.828876 2.528658 3.455443 6.032656 5.411104 22 C 3.915542 4.546479 6.180028 4.770696 2.436423 23 C 5.074822 5.075013 2.792775 5.196199 6.528080 24 C 4.939854 5.514894 7.018399 5.351128 3.585406 25 C 5.612360 3.474525 4.081990 6.530924 6.171120 26 C 6.159708 6.694674 8.324104 6.587915 4.722651 27 C 5.222593 5.699527 7.004522 5.437875 4.124355 28 C 7.352880 7.806959 9.420985 7.672594 5.972202 29 C 6.583863 6.969029 8.272493 6.705567 5.509122 30 C 7.536221 7.927399 9.399588 7.724837 6.301897 31 C 8.916898 9.250598 10.701080 9.038746 7.719117 32 H 1.093512 2.822675 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622864 34 H 2.745297 1.089039 2.864445 4.224427 3.066538 35 H 2.166711 4.187897 3.544121 1.090488 2.753590 36 H 2.171135 4.245990 2.706848 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726465 38 H 3.223912 2.423014 2.715578 3.777950 3.753981 39 H 3.749009 3.882314 2.129819 3.624630 4.935216 40 H 5.163145 5.067392 3.424257 5.650326 6.474472 41 H 5.621930 5.709010 3.422469 5.387531 7.021654 42 H 4.986069 2.864565 3.751016 6.271489 5.564693 43 H 4.950588 5.417275 7.179493 5.814162 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021471 45 H 6.339198 6.913920 8.605731 6.862307 4.846739 46 H 4.577654 5.051775 6.142394 4.721025 3.722654 47 H 8.289022 8.733356 10.412802 8.629354 6.866488 48 H 7.050420 7.368180 8.507812 7.059140 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794996 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505452 4.151518 6.832464 4.226499 4.784585 22 C 6.653277 7.278618 1.367481 8.008335 8.548316 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897810 7.767526 1.475717 9.251504 9.140420 25 C 4.677915 4.178461 7.308244 5.290158 4.840811 26 C 9.121719 9.132128 2.510230 10.487129 10.499420 27 C 8.069264 7.525560 2.483456 9.376081 8.903923 28 C 10.310137 10.120149 3.780601 11.668339 11.500411 29 C 9.387516 8.690665 3.763104 10.676177 10.057462 30 C 10.430799 9.924646 4.269821 11.755863 11.302142 31 C 11.778253 11.143847 5.705175 13.088339 12.510928 32 H 2.753044 3.846056 4.310334 3.981415 4.816001 33 H 4.137738 4.473027 3.612493 5.461309 5.725209 34 H 2.924301 4.162971 4.688576 4.204468 5.161129 35 H 4.570970 3.833104 4.107388 5.593189 4.990922 36 H 3.385744 3.000768 5.355822 4.171948 3.851597 37 H 4.564667 4.627194 4.322437 5.532253 5.581770 38 H 3.997834 2.877105 4.909807 5.046635 4.191064 39 H 3.350238 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405890 4.636676 7.082467 4.054125 5.150393 43 H 7.570231 8.315716 2.212043 8.914962 9.572484 44 H 5.562492 4.717726 8.035617 6.057856 5.271269 45 H 9.260547 9.533791 2.740515 10.626436 10.873822 46 H 7.291209 6.553961 2.671806 8.555936 7.924035 47 H 11.250141 11.155542 4.655327 12.615967 12.533509 48 H 9.712340 8.761008 4.630357 10.947208 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881892 0.000000 23 C 4.794142 8.841911 0.000000 24 C 7.834527 2.538386 9.781427 0.000000 25 C 2.090525 7.713338 5.337666 8.010227 0.000000 26 C 8.959530 3.032859 11.088844 1.400356 9.212478 27 C 7.902181 3.763368 9.718283 1.400137 7.715935 28 C 9.988520 4.412961 12.186725 2.421563 10.029695 29 C 9.048601 4.946552 10.948250 2.421653 8.669389 30 C 10.029752 5.208997 12.124601 2.794299 9.784502 31 C 11.260978 6.620429 13.396125 4.229676 10.864005 32 H 4.832237 4.221901 4.843607 5.693701 5.970238 33 H 3.240225 3.838545 6.111540 4.607165 3.883933 34 H 2.645197 4.510097 5.149832 5.945736 4.135850 35 H 6.341658 4.878601 5.739961 4.914657 6.512260 36 H 6.020819 5.792182 4.341064 6.411267 6.495005 37 H 6.910521 4.658436 5.957320 5.393466 7.551775 38 H 3.706798 5.654386 5.090496 5.583097 3.187844 39 H 4.603475 7.258902 3.369686 7.386741 4.193913 40 H 4.714016 8.513589 2.161183 9.971239 6.017749 41 H 5.591614 9.418318 2.143918 9.810257 5.318375 42 H 1.080340 6.927818 4.875578 8.203964 3.149902 43 H 7.620465 1.079855 9.811904 2.943066 8.517486 44 H 3.134654 8.551715 5.900661 8.601812 1.080361 45 H 9.176174 2.746005 11.343091 2.161946 9.653901 46 H 7.212885 4.024197 8.803123 2.146125 6.907921 47 H 10.888799 5.076794 13.182738 3.404427 10.992130 48 H 9.315867 5.884824 11.089138 3.404744 8.698467 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748087 4.815047 6.820964 6.052683 6.952417 34 H 7.012028 6.349767 8.218316 7.659189 8.504259 35 H 6.209174 4.755837 7.159616 5.936213 7.043508 36 H 7.668916 6.417782 8.736820 7.655998 8.732622 37 H 6.493911 5.651907 7.607645 6.898547 7.785594 38 H 6.942345 5.169716 7.782325 6.244733 7.480569 39 H 8.779718 6.966940 9.660036 8.039433 9.332344 40 H 11.148919 10.203332 12.378844 11.530654 12.554990 41 H 11.191967 9.446553 12.120302 10.521558 11.816796 42 H 9.260722 8.437890 10.372139 9.642150 10.546253 43 H 2.930860 4.299475 4.259553 5.300440 5.284323 44 H 9.807616 8.157123 10.517463 8.991306 10.145431 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266317 3.314915 0.000000 34 H 9.868294 2.595268 1.778606 0.000000 35 H 8.292817 3.058508 4.276906 4.727829 0.000000 36 H 10.020024 2.493837 4.742109 4.532869 1.776047 37 H 9.104507 2.475473 4.896664 4.856703 1.774496 38 H 8.646920 4.034885 2.568279 3.478298 3.477094 39 H 10.482639 4.300059 4.508518 4.619376 3.513603 40 H 13.914145 4.513237 6.141342 4.679414 6.470432 41 H 12.962089 5.791042 6.572840 6.161504 5.545214 42 H 11.825864 4.755009 3.634102 2.541518 6.740109 43 H 6.624516 5.157612 4.669501 5.284464 5.936721 44 H 11.129591 6.907432 4.773921 5.187480 7.119732 45 H 4.583949 6.830184 6.005086 7.066085 6.642526 46 H 4.598456 5.585190 4.269269 5.814614 3.952165 47 H 2.675067 8.948874 7.736497 9.076949 8.160376 48 H 2.675715 8.056727 6.502842 8.162324 6.180758 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813245 0.000000 39 H 3.139686 4.681544 2.399557 0.000000 40 H 4.982726 6.188872 6.023459 4.948185 0.000000 41 H 4.513167 6.280412 4.739078 2.495003 4.297512 42 H 6.247143 7.042431 4.523532 5.259560 4.309733 43 H 6.831117 5.625390 6.642787 8.316914 9.352789 44 H 7.182427 8.308151 3.712037 4.569603 6.816146 45 H 7.950374 6.657789 7.495619 9.291906 11.200526 46 H 5.623803 5.094771 4.210697 5.939491 9.435435 47 H 9.705759 8.494665 8.828910 10.721138 13.289284 48 H 7.925041 7.345162 6.299344 8.004438 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047875 0.000000 43 H 10.461524 7.598392 0.000000 44 H 5.549828 4.165655 9.358823 0.000000 45 H 11.635806 9.355315 2.296799 10.330673 0.000000 46 H 8.422866 7.817731 4.765059 7.319329 4.294304 47 H 13.173598 11.225879 4.717127 11.489982 2.455646 48 H 10.456940 10.003148 6.316388 8.897132 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191741185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770411105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-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 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1992 882. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000358 -0.000003039 -0.000002033 2 9 0.000000296 -0.000001999 -0.000000336 3 9 -0.000000193 0.000001680 0.000000275 4 8 -0.000000142 0.000001359 0.000000581 5 7 0.000000207 -0.000000767 0.000002664 6 7 0.000000097 -0.000000313 -0.000001265 7 7 -0.000000105 0.000000446 0.000003016 8 7 0.000000478 -0.000000716 0.000005003 9 7 -0.000000323 0.000001784 -0.000000235 10 6 0.000000087 0.000000041 0.000000057 11 6 0.000000062 -0.000000298 -0.000001642 12 6 0.000000317 -0.000001337 0.000001286 13 6 0.000000037 0.000000665 0.000000061 14 6 -0.000000177 0.000000963 -0.000002696 15 6 0.000000215 -0.000001079 -0.000001526 16 6 -0.000000011 -0.000000629 0.000000166 17 6 -0.000000466 0.000002064 0.000000234 18 6 0.000000135 -0.000001261 -0.000001613 19 6 -0.000000099 -0.000000166 -0.000000187 20 6 -0.000000420 0.000002412 0.000000569 21 6 -0.000000082 -0.000001046 0.000003604 22 6 0.000000443 -0.000002799 -0.000001834 23 6 -0.000000124 0.000001363 0.000000064 24 6 0.000000079 -0.000000689 -0.000001206 25 6 -0.000000082 0.000000287 0.000005036 26 6 0.000000177 -0.000001462 -0.000001696 27 6 -0.000000132 0.000000792 -0.000000601 28 6 0.000000060 -0.000000860 -0.000001408 29 6 -0.000000141 0.000001428 -0.000000288 30 6 -0.000000164 0.000000621 -0.000000758 31 6 -0.000000139 0.000001184 -0.000000511 32 1 0.000000120 -0.000001215 -0.000001893 33 1 0.000000225 -0.000001235 0.000001381 34 1 0.000000313 -0.000002272 0.000000989 35 1 -0.000000311 0.000001901 -0.000002347 36 1 -0.000000286 0.000001502 -0.000002673 37 1 -0.000000141 0.000000627 -0.000003856 38 1 -0.000000273 0.000001650 0.000001647 39 1 -0.000000439 0.000002863 0.000000606 40 1 0.000000179 -0.000001057 -0.000000270 41 1 -0.000000512 0.000003588 0.000000742 42 1 0.000000467 -0.000002469 0.000003189 43 1 0.000000561 -0.000003746 -0.000001912 44 1 -0.000000143 0.000001343 0.000005635 45 1 0.000000386 -0.000002618 -0.000002138 46 1 -0.000000236 0.000001445 -0.000000334 47 1 0.000000235 -0.000001513 -0.000001679 48 1 -0.000000392 0.000002579 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000104 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= -1.00D-11 DEPred=-2.26D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00307 0.00381 0.00509 0.00620 Eigenvalues --- 0.00857 0.01041 0.01211 0.01495 0.01573 Eigenvalues --- 0.01744 0.01868 0.01956 0.02095 0.02104 Eigenvalues --- 0.02152 0.02171 0.02193 0.02202 0.02209 Eigenvalues --- 0.02211 0.02217 0.02222 0.02250 0.02266 Eigenvalues --- 0.02276 0.02285 0.02322 0.02350 0.02479 Eigenvalues --- 0.02528 0.02729 0.02904 0.03735 0.03933 Eigenvalues --- 0.04980 0.05263 0.05330 0.05574 0.05622 Eigenvalues --- 0.05699 0.05989 0.06446 0.06728 0.06857 Eigenvalues --- 0.07848 0.08558 0.08758 0.09344 0.12467 Eigenvalues --- 0.14529 0.15401 0.15754 0.15934 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16039 0.16106 0.16191 0.16391 0.17112 Eigenvalues --- 0.17801 0.19681 0.20729 0.22011 0.22171 Eigenvalues --- 0.22838 0.23286 0.23373 0.24054 0.24170 Eigenvalues --- 0.24380 0.24776 0.24843 0.25008 0.25187 Eigenvalues --- 0.25606 0.25948 0.26425 0.26824 0.27586 Eigenvalues --- 0.28906 0.29424 0.29855 0.31120 0.32227 Eigenvalues --- 0.32759 0.33057 0.33831 0.34515 0.34549 Eigenvalues --- 0.34630 0.34681 0.34856 0.34995 0.35271 Eigenvalues --- 0.35486 0.35507 0.35510 0.35642 0.35718 Eigenvalues --- 0.35812 0.35869 0.36018 0.36085 0.36353 Eigenvalues --- 0.36477 0.40341 0.41739 0.42211 0.42737 Eigenvalues --- 0.43467 0.43530 0.44632 0.46087 0.46501 Eigenvalues --- 0.46750 0.47109 0.47560 0.47821 0.47963 Eigenvalues --- 0.48195 0.49057 0.49779 0.50284 0.52368 Eigenvalues --- 0.52454 0.53533 0.55128 0.56495 0.61331 Eigenvalues --- 0.64372 0.66056 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.26102772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90658752D-03 Quartic linear search produced a step of -0.34195. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87458 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 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-3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000025 0.000004 NO Predicted change in Energy=-3.087350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707127 2.595519 2 9 0 -3.549901 -0.986238 1.770207 3 9 0 -6.992738 -0.953895 -1.394667 4 8 0 -0.814902 0.232468 -1.269224 5 7 0 -2.113593 2.018080 0.699662 6 7 0 1.554231 -1.055093 0.250579 7 7 0 -1.845291 2.724881 -0.422811 8 7 0 -3.653240 3.571435 0.626054 9 7 0 8.627941 0.999043 -1.668071 10 6 0 -1.513029 -0.224066 -0.137170 11 6 0 -0.879504 -1.583714 0.285859 12 6 0 -1.361778 0.816086 1.000581 13 6 0 -2.998514 -0.432736 -0.467575 14 6 0 -0.817894 -2.562566 -0.891194 15 6 0 0.487906 -1.412404 0.896635 16 6 0 -3.943214 -0.798707 0.489570 17 6 0 -3.470738 -0.253389 -1.767723 18 6 0 2.656779 -0.986631 1.076198 19 6 0 -5.286719 -0.979855 0.211896 20 6 0 -4.810257 -0.424942 -2.099525 21 6 0 -3.197489 2.528924 1.301356 22 6 0 2.414569 -1.304198 2.384054 23 6 0 -5.696309 -0.785225 -1.097846 24 6 0 3.951396 -0.574439 0.500171 25 6 0 -2.795511 3.643932 -0.420696 26 6 0 5.149796 -0.724851 1.208840 27 6 0 3.986526 -0.017617 -0.784002 28 6 0 6.354428 -0.319855 0.656977 29 6 0 5.185952 0.388863 -1.347076 30 6 0 6.375606 0.240356 -0.625625 31 6 0 7.621249 0.659727 -1.202523 32 1 0 -1.532489 -2.000852 1.057464 33 1 0 -0.306850 1.078874 1.099827 34 1 0 -1.726885 0.428191 1.950445 35 1 0 -0.157123 -2.177671 -1.668627 36 1 0 -1.813192 -2.713658 -1.315790 37 1 0 -0.436483 -3.528717 -0.552621 38 1 0 -1.008376 1.180238 -1.368700 39 1 0 -2.756869 0.021740 -2.534261 40 1 0 -5.984100 -1.260568 0.990679 41 1 0 -5.164525 -0.283310 -3.113205 42 1 0 -3.605914 2.119126 2.213710 43 1 0 3.099175 -1.311051 3.219132 44 1 0 -2.864383 4.390459 -1.198600 45 1 0 5.151001 -1.172945 2.196268 46 1 0 3.059618 0.093985 -1.333894 47 1 0 7.278045 -0.440999 1.211311 48 1 0 5.205149 0.821731 -2.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072398 3.497853 6.084809 2.958297 0.000000 6 N 2.560201 5.325991 8.704467 3.095223 4.806142 7 N 5.961608 4.635453 6.401101 2.826701 1.353329 8 N 7.156749 4.700228 5.976133 4.774614 2.188342 9 N 9.349085 12.808706 15.744660 9.482300 11.046500 10 C 3.851481 2.892723 5.669317 1.406182 2.467425 11 C 2.835113 3.113084 6.371222 2.391856 3.829769 12 C 3.662315 2.937444 6.370066 2.406594 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126952 6.400782 2.820484 5.019161 15 C 1.745602 4.153147 7.837112 3.015602 4.309851 16 C 5.232673 1.352736 3.588040 3.734034 3.365403 17 C 6.249059 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245361 9.960895 4.363460 5.650356 19 C 6.540176 2.333433 2.343548 4.864214 4.392523 20 C 7.397004 4.108331 2.353686 4.133334 4.590839 21 C 5.939784 3.563759 5.813990 4.190263 1.340830 22 C 1.715963 6.004400 10.143908 5.112462 5.863358 23 C 7.495019 3.587925 1.340626 4.989309 4.891361 24 C 3.982236 7.619188 11.113436 5.147762 6.598867 25 C 7.097418 5.177609 6.301217 4.034959 2.088925 26 C 4.707195 8.721708 12.420621 6.529539 7.780730 27 C 4.968481 8.016231 11.036022 4.832360 6.599756 28 C 6.081088 9.988949 13.518805 7.444099 8.784939 29 C 6.286963 9.376753 12.252581 6.003397 7.754151 30 C 6.760401 10.283980 13.443596 7.219259 8.774007 31 C 8.191659 11.676512 14.704058 8.447228 10.011523 32 H 2.776254 2.367994 6.076462 3.303956 4.076460 33 H 3.337238 3.902753 7.419956 2.566500 2.075225 34 H 3.340735 2.314407 6.389768 3.352057 2.059550 35 H 4.386974 4.975544 6.949699 2.530013 5.200086 36 H 4.788838 3.939990 5.470894 3.111014 5.151857 37 H 3.828922 4.642532 7.093887 3.847497 5.928564 38 H 5.213368 4.583198 6.353565 0.972417 2.490302 39 H 6.455407 4.491477 4.493675 2.327221 3.854534 40 H 6.946824 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398383 42 H 5.817865 3.137374 5.825326 4.845622 2.128279 43 H 2.453022 6.812863 11.102316 6.152056 6.678607 44 H 8.044398 6.180018 6.756025 4.636189 3.129739 45 H 4.441315 8.713329 12.665433 7.041082 8.074454 46 H 4.896155 7.381604 10.107008 3.877534 5.882143 47 H 6.782586 10.856061 14.515834 8.491314 9.721714 48 H 7.107834 9.839716 12.362704 6.143006 8.014962 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611706 10.687272 12.755689 0.000000 10 C 3.201412 2.981321 4.423668 10.328549 0.000000 11 C 2.490733 4.472019 5.863864 10.043903 1.558509 12 C 3.544985 2.429676 3.603195 10.341647 1.548958 13 C 4.650867 3.361915 4.202151 11.775637 1.536026 14 C 3.033661 5.406665 6.925835 10.124840 2.553497 15 C 1.296962 4.929693 6.485441 8.868651 2.546496 16 C 5.508607 4.201117 4.381877 12.881043 2.574649 17 C 5.474174 3.649788 4.515833 12.163739 2.547977 18 C 1.379111 6.024200 7.797110 6.865033 4.409203 19 C 6.841473 5.096209 4.853248 14.179847 3.864427 20 C 6.813721 4.639372 4.973781 13.520320 3.842252 21 C 6.043852 2.199907 1.323091 12.288158 3.533513 22 C 2.313861 6.500645 7.980016 7.767279 4.790541 23 C 7.379797 5.254222 5.111404 14.446207 4.328699 24 C 2.457585 6.733424 8.662251 5.389545 5.512613 25 C 6.438299 1.321959 1.355227 11.791803 4.084918 26 C 3.735694 7.968323 9.812805 4.831762 6.815846 27 C 2.839502 6.454599 8.557779 4.833002 5.541310 28 C 4.873154 8.813158 10.737621 3.509159 7.908017 29 C 4.222192 7.466568 9.599652 3.510362 6.834903 30 C 5.068686 8.590527 10.641454 2.595248 7.917376 31 C 6.469994 9.720504 11.787105 1.159870 9.238566 32 H 3.327667 4.962017 5.977799 10.939024 2.141145 33 H 2.956123 2.719295 4.199481 9.354043 2.163951 34 H 3.981884 3.304716 3.917248 10.983713 2.197569 35 H 2.805756 5.332634 7.109192 9.341780 2.828500 36 H 4.067418 5.511456 6.830734 11.087178 2.770796 37 H 3.275193 6.411636 7.883460 10.193558 3.500324 38 H 3.766393 1.995258 4.085605 9.642668 1.934789 39 H 5.244090 3.549107 4.836466 11.459464 2.711753 40 H 7.577361 5.917051 5.377184 15.022867 4.726188 41 H 7.553302 5.225394 5.578988 13.927131 4.711021 42 H 6.368410 3.227689 2.152229 12.883711 3.923946 43 H 3.356289 7.348486 8.726845 7.732305 5.806783 44 H 7.160887 2.101082 2.149990 11.991481 4.924087 45 H 4.091009 8.426194 10.123704 5.633805 7.124227 46 H 2.469236 5.640019 7.810026 5.651285 4.737341 47 H 5.836280 9.794305 11.659122 3.490957 8.896541 48 H 4.854574 7.550454 9.738281 3.492778 7.147277 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528625 0.000000 14 C 1.532123 3.910232 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494858 0.000000 16 C 3.169236 3.087474 1.393743 3.845171 4.491898 17 C 3.563911 3.640741 1.394828 3.624664 4.910497 18 C 3.672389 4.405033 5.888326 4.292733 2.217552 19 C 4.449007 4.387777 2.448857 4.867461 5.831145 20 C 4.741691 4.800293 2.438388 4.687053 6.166246 21 C 4.828880 2.528658 3.455451 6.032663 5.411099 22 C 3.915542 4.546472 6.180025 4.770698 2.436423 23 C 5.074824 5.075012 2.792774 5.196209 6.528080 24 C 4.939854 5.514870 7.018395 5.351137 3.585406 25 C 5.612360 3.474526 4.081988 6.530923 6.171120 26 C 6.159707 6.694659 8.324101 6.587917 4.722650 27 C 5.222596 5.699488 7.004516 5.437896 4.124357 28 C 7.352880 7.806937 9.420981 7.672600 5.972201 29 C 6.583866 6.968987 8.272487 6.705589 5.509123 30 C 7.536223 7.927366 9.399583 7.724852 6.301897 31 C 8.916900 9.250562 10.701075 9.038763 7.719118 32 H 1.093512 2.822679 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181557 2.622860 34 H 2.745299 1.089040 2.864447 4.224429 3.066530 35 H 2.166711 4.187893 3.544126 1.090488 2.753592 36 H 2.171135 4.245991 2.706855 1.092579 3.447193 37 H 2.163874 4.705945 4.019494 1.092498 2.726466 38 H 3.223911 2.423013 2.715577 3.777946 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935218 40 H 5.163148 5.067390 3.424257 5.650339 6.474469 41 H 5.621930 5.709010 3.422468 5.387536 7.021656 42 H 4.986075 2.864566 3.751030 6.271501 5.564688 43 H 4.950588 5.417267 7.179489 5.814164 3.496140 44 H 6.467929 4.457618 4.880123 7.254459 7.021472 45 H 6.339195 6.913915 8.605729 6.862301 4.846736 46 H 4.577658 5.051727 6.142386 4.721054 3.722657 47 H 8.289020 8.733339 10.412800 8.629357 6.866487 48 H 7.050424 7.368131 8.507804 7.059169 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505457 4.151527 6.832443 4.226504 4.784594 22 C 6.653270 7.278619 1.367481 8.008327 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767528 1.475717 9.251499 9.140423 25 C 4.677910 4.178459 7.308233 5.290150 4.840806 26 C 9.121712 9.132130 2.510229 10.487123 10.499423 27 C 8.069255 7.525562 2.483456 9.376075 8.903927 28 C 10.310129 10.120152 3.780601 11.668333 11.500415 29 C 9.387506 8.690668 3.763104 10.676171 10.057468 30 C 10.430789 9.924649 4.269821 11.755857 11.302148 31 C 11.778244 11.143851 5.705175 13.088333 12.510934 32 H 2.753044 3.846053 4.310333 3.981415 4.815998 33 H 4.137737 4.473025 3.612474 5.461308 5.725207 34 H 2.924302 4.162973 4.688555 4.204469 5.161131 35 H 4.570979 3.833109 4.107394 5.593200 4.990931 36 H 3.385758 3.000771 5.355826 4.171964 3.851605 37 H 4.564677 4.627197 4.322444 5.532266 5.581777 38 H 3.997833 2.877105 4.909807 5.046633 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838910 2.163361 8.900481 3.399471 1.083103 42 H 3.405903 4.636692 7.082442 4.054140 5.150410 43 H 7.570221 8.315716 2.212042 8.914953 9.572483 44 H 5.562485 4.717721 8.035610 6.057844 5.271260 45 H 9.260542 9.533793 2.740514 10.626430 10.873823 46 H 7.291199 6.553963 2.671807 8.555930 7.924040 47 H 11.250134 11.155545 4.655326 12.615961 12.533513 48 H 9.712329 8.761011 4.630357 10.947202 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881879 0.000000 23 C 4.794149 8.841907 0.000000 24 C 7.834495 2.538386 9.781427 0.000000 25 C 2.090524 7.713336 5.337658 8.010206 0.000000 26 C 8.959507 3.032859 11.088843 1.400356 9.212467 27 C 7.902130 3.763366 9.718283 1.400137 7.715890 28 C 9.988488 4.412960 12.186724 2.421563 10.029674 29 C 9.048543 4.946550 10.948251 2.421653 8.669337 30 C 10.029703 5.208996 12.124601 2.794298 9.784463 31 C 11.260924 6.620427 13.396127 4.229676 10.863960 32 H 4.832244 4.221900 4.843605 5.693700 5.970240 33 H 3.240224 3.838541 6.111539 4.607135 3.883934 34 H 2.645197 4.510081 5.149833 5.945708 4.135850 35 H 6.341661 4.878605 5.739972 4.914669 6.512256 36 H 6.020830 5.792184 4.341077 6.411275 6.495005 37 H 6.910528 4.658438 5.957331 5.393478 7.551775 38 H 3.706800 5.654391 5.090494 5.583091 3.187844 39 H 4.603485 7.258906 3.369686 7.386747 4.193915 40 H 4.714018 8.513579 2.161184 9.971231 6.017740 41 H 5.591623 9.418320 2.143918 9.810263 5.318371 42 H 1.080340 6.927798 4.875594 8.203928 3.149902 43 H 7.620449 1.079855 9.811898 2.943064 8.517483 44 H 3.134653 8.551717 5.900650 8.601795 1.080361 45 H 9.176164 2.746007 11.343089 2.161946 9.653904 46 H 7.212825 4.024195 8.803124 2.146125 6.907864 47 H 10.888772 5.076794 13.182737 3.404426 10.992117 48 H 9.315798 5.884821 11.089140 3.404744 8.698400 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525291 8.390100 33 H 5.748069 4.814996 6.820938 6.052630 6.952375 34 H 7.012006 6.349726 8.218288 7.659146 8.504222 35 H 6.209178 4.755862 7.159624 5.936240 7.043526 36 H 7.668919 6.417801 8.736826 7.656020 8.732637 37 H 6.493914 5.651935 7.607654 6.898577 7.785615 38 H 6.942345 5.169698 7.782321 6.244713 7.480557 39 H 8.779724 6.966946 9.660043 8.039440 9.332352 40 H 11.148911 10.203323 12.378836 11.530645 12.554981 41 H 11.191973 9.446562 12.120309 10.521569 11.816806 42 H 9.260692 8.437837 10.372100 9.642091 10.546200 43 H 2.930862 4.299470 4.259552 5.300434 5.284319 44 H 9.807610 8.157082 10.517447 8.991257 10.145396 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147096 3.872289 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266272 3.314921 0.000000 34 H 9.868254 2.595276 1.778606 0.000000 35 H 8.292838 3.058508 4.276897 4.727828 0.000000 36 H 10.020042 2.493837 4.742107 4.532875 1.776047 37 H 9.104531 2.475474 4.896660 4.856706 1.774496 38 H 8.646906 4.034886 2.568275 3.478297 3.477088 39 H 10.482647 4.300055 4.508516 4.619378 3.513604 40 H 13.914136 4.513238 6.141341 4.679416 6.470444 41 H 12.962101 5.791038 6.572838 6.161506 5.545222 42 H 11.825806 4.755020 3.634099 2.541519 6.740116 43 H 6.624512 5.157611 4.669497 5.284448 5.936725 44 H 11.129549 6.907433 4.773922 5.187480 7.119727 45 H 4.583950 6.830179 6.005083 7.066073 6.642520 46 H 4.598456 5.585193 4.269205 5.814567 3.952201 47 H 2.675067 8.948873 7.736477 9.076925 8.160380 48 H 2.675715 8.056731 6.502779 8.162274 6.180792 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813242 0.000000 39 H 3.139682 4.681542 2.399558 0.000000 40 H 4.982744 6.188887 6.023457 4.948185 0.000000 41 H 4.513172 6.280417 4.739077 2.495003 4.297511 42 H 6.247161 7.042443 4.523535 5.259575 4.309745 43 H 6.831119 5.625393 6.642793 8.316918 9.352777 44 H 7.182424 8.308148 3.712037 4.569601 6.816134 45 H 7.950368 6.657780 7.495625 9.291910 11.200518 46 H 5.623831 5.094809 4.210668 5.939497 9.435427 47 H 9.705762 8.494669 8.828909 10.721144 13.289276 48 H 7.925070 7.345201 6.299317 8.004446 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461524 7.598368 0.000000 44 H 5.549819 4.165655 9.358824 0.000000 45 H 11.635809 9.355298 2.296806 10.330681 0.000000 46 H 8.422876 7.817672 4.765054 7.319274 4.294303 47 H 13.173605 11.225845 4.717127 11.489973 2.455647 48 H 10.456954 10.003078 6.316382 8.897065 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199806085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778475960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2382 721. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000561 -0.000003051 -0.000001892 2 9 0.000000299 -0.000002020 -0.000000526 3 9 -0.000000279 0.000001630 0.000000211 4 8 -0.000000238 0.000001508 0.000000497 5 7 -0.000000041 -0.000000920 0.000002611 6 7 0.000000000 -0.000000220 -0.000001488 7 7 0.000000037 0.000000453 0.000004183 8 7 -0.000000223 -0.000000535 0.000004795 9 7 -0.000000113 0.000001688 -0.000000366 10 6 -0.000000109 0.000000249 0.000000059 11 6 -0.000000035 -0.000000400 -0.000001507 12 6 0.000000234 -0.000000827 0.000001446 13 6 -0.000000207 0.000000490 0.000000317 14 6 -0.000000160 0.000001028 -0.000002604 15 6 0.000000045 -0.000001062 -0.000001680 16 6 0.000000180 -0.000000448 -0.000000412 17 6 -0.000000174 0.000002003 0.000000630 18 6 0.000000277 -0.000001378 -0.000001401 19 6 0.000000234 -0.000000254 0.000000073 20 6 -0.000000278 0.000002505 0.000000362 21 6 0.000000761 -0.000001793 0.000003576 22 6 0.000000339 -0.000002724 -0.000001818 23 6 -0.000000362 0.000001247 0.000000281 24 6 0.000000021 -0.000000614 -0.000001270 25 6 0.000000092 0.000000620 0.000004415 26 6 0.000000174 -0.000001414 -0.000001511 27 6 -0.000000122 0.000000703 -0.000000580 28 6 0.000000273 -0.000000824 -0.000001303 29 6 -0.000000270 0.000001414 -0.000000536 30 6 -0.000000103 0.000000514 -0.000000715 31 6 -0.000000359 0.000001289 -0.000000406 32 1 0.000000109 -0.000001182 -0.000002004 33 1 0.000000135 -0.000001290 0.000001484 34 1 0.000000368 -0.000002260 0.000000793 35 1 -0.000000304 0.000001883 -0.000002384 36 1 -0.000000240 0.000001523 -0.000002670 37 1 -0.000000152 0.000000600 -0.000003832 38 1 -0.000000214 0.000001445 0.000001538 39 1 -0.000000464 0.000002962 0.000000624 40 1 0.000000128 -0.000001109 -0.000000305 41 1 -0.000000575 0.000003618 0.000000645 42 1 0.000000387 -0.000002602 0.000003072 43 1 0.000000520 -0.000003781 -0.000001947 44 1 -0.000000117 0.000001449 0.000005613 45 1 0.000000373 -0.000002517 -0.000002158 46 1 -0.000000207 0.000001413 -0.000000335 47 1 0.000000175 -0.000001478 -0.000001691 48 1 -0.000000375 0.000002468 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000165 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 55 131 DE= -6.82D-12 DEPred=-3.09D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00079 0.00300 0.00412 0.00539 0.00776 Eigenvalues --- 0.00976 0.01010 0.01209 0.01500 0.01537 Eigenvalues --- 0.01745 0.01882 0.01999 0.02101 0.02115 Eigenvalues --- 0.02153 0.02171 0.02192 0.02198 0.02210 Eigenvalues --- 0.02213 0.02218 0.02244 0.02251 0.02272 Eigenvalues --- 0.02277 0.02285 0.02318 0.02378 0.02479 Eigenvalues --- 0.02533 0.02779 0.03327 0.03797 0.04041 Eigenvalues --- 0.05037 0.05255 0.05333 0.05567 0.05621 Eigenvalues --- 0.05698 0.06023 0.06437 0.06749 0.07334 Eigenvalues --- 0.07914 0.08537 0.08604 0.09344 0.12509 Eigenvalues --- 0.14548 0.15275 0.15423 0.15934 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16114 0.16190 0.16384 0.17182 Eigenvalues --- 0.17719 0.19491 0.21046 0.22005 0.22187 Eigenvalues --- 0.22818 0.23224 0.23299 0.24060 0.24162 Eigenvalues --- 0.24325 0.24808 0.24920 0.25081 0.25195 Eigenvalues --- 0.25778 0.25976 0.26410 0.26875 0.27521 Eigenvalues --- 0.28898 0.29317 0.29853 0.30995 0.32282 Eigenvalues --- 0.32704 0.32874 0.33828 0.34515 0.34545 Eigenvalues --- 0.34632 0.34680 0.34870 0.34991 0.35149 Eigenvalues --- 0.35486 0.35496 0.35510 0.35643 0.35702 Eigenvalues --- 0.35727 0.35824 0.36028 0.36079 0.36360 Eigenvalues --- 0.36482 0.40361 0.41674 0.42160 0.42718 Eigenvalues --- 0.43139 0.43507 0.44715 0.46028 0.46500 Eigenvalues --- 0.46751 0.46918 0.47574 0.47782 0.47925 Eigenvalues --- 0.48294 0.49059 0.49764 0.50260 0.52125 Eigenvalues --- 0.52504 0.53518 0.55065 0.56451 0.61298 Eigenvalues --- 0.64162 0.65889 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.13988142D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90536862D-04 Quartic linear search produced a step of -0.35538. Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.189595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760038 -1.707106 2.595520 2 9 0 -3.549898 -0.986256 1.770200 3 9 0 -6.992735 -0.953919 -1.394674 4 8 0 -0.814907 0.232483 -1.269225 5 7 0 -2.113608 2.018081 0.699669 6 7 0 1.554234 -1.055082 0.250579 7 7 0 -1.845311 2.724887 -0.422802 8 7 0 -3.653251 3.571440 0.626079 9 7 0 8.627956 0.998989 -1.668085 10 6 0 -1.513031 -0.224058 -0.137173 11 6 0 -0.879500 -1.583705 0.285853 12 6 0 -1.361787 0.816090 1.000583 13 6 0 -2.998515 -0.432735 -0.467579 14 6 0 -0.817883 -2.562553 -0.891203 15 6 0 0.487907 -1.412392 0.896633 16 6 0 -3.943212 -0.798719 0.489564 17 6 0 -3.470740 -0.253383 -1.767726 18 6 0 2.656780 -0.986615 1.076201 19 6 0 -5.286716 -0.979876 0.211889 20 6 0 -4.810258 -0.424944 -2.099529 21 6 0 -3.197497 2.528925 1.301374 22 6 0 2.414564 -1.304173 2.384059 23 6 0 -5.696307 -0.785241 -1.097852 24 6 0 3.951399 -0.574432 0.500174 25 6 0 -2.795529 3.643940 -0.420676 26 6 0 5.149796 -0.724838 1.208848 27 6 0 3.986535 -0.017630 -0.784007 28 6 0 6.354432 -0.319855 0.656981 29 6 0 5.185964 0.388834 -1.347086 30 6 0 6.375615 0.240334 -0.625630 31 6 0 7.621262 0.659688 -1.202533 32 1 0 -1.532488 -2.000848 1.057454 33 1 0 -0.306861 1.078884 1.099835 34 1 0 -1.726895 0.428187 1.950443 35 1 0 -0.157113 -2.177652 -1.668634 36 1 0 -1.813180 -2.713649 -1.315801 37 1 0 -0.436467 -3.528702 -0.552632 38 1 0 -1.008385 1.180252 -1.368699 39 1 0 -2.756873 0.021756 -2.534261 40 1 0 -5.984094 -1.260600 0.990671 41 1 0 -5.164527 -0.283309 -3.113208 42 1 0 -3.605918 2.119123 2.213728 43 1 0 3.099168 -1.311021 3.219140 44 1 0 -2.864403 4.390471 -1.198576 45 1 0 5.150998 -1.172917 2.196283 46 1 0 3.059629 0.093966 -1.333904 47 1 0 7.278047 -0.440993 1.211320 48 1 0 5.205165 0.821685 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447058 0.000000 3 F 8.751824 4.676601 0.000000 4 O 4.602033 4.266568 6.291967 0.000000 5 N 5.072387 3.497858 6.084812 2.958299 0.000000 6 N 2.560201 5.325987 8.704468 3.095231 4.806150 7 N 5.961600 4.635456 6.401103 2.826702 1.353329 8 N 7.156735 4.700244 5.976158 4.774622 2.188341 9 N 9.349087 12.808713 15.744669 9.482315 11.046539 10 C 3.851478 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113078 6.371219 2.391857 3.829769 12 C 3.662306 2.937446 6.370067 2.406596 1.449333 13 C 5.013313 2.370245 4.133392 2.419359 2.855176 14 C 3.921588 4.126946 6.400780 2.820485 5.019162 15 C 1.745602 4.153140 7.837109 3.015606 4.309852 16 C 5.232664 1.352736 3.588040 3.734034 3.365406 17 C 6.249056 3.613902 3.610313 2.745545 3.617927 18 C 2.534771 6.245357 9.960895 4.363466 5.650361 19 C 6.540167 2.333433 2.343549 4.864215 4.392526 20 C 7.397000 4.108330 2.353686 4.133333 4.590839 21 C 5.939769 3.563774 5.814009 4.190270 1.340830 22 C 1.715963 6.004390 10.143904 5.112463 5.863352 23 C 7.495013 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619187 11.113439 5.147772 6.598882 25 C 7.097407 5.177618 6.301231 4.034964 2.088924 26 C 4.707195 8.721705 12.420623 6.529548 7.780740 27 C 4.968482 8.016235 11.036028 4.832374 6.599785 28 C 6.081089 9.988949 13.518809 7.444110 8.784957 29 C 6.286965 9.376760 12.252589 6.003412 7.754186 30 C 6.760402 10.283985 13.443603 7.219272 8.774037 31 C 8.191661 11.676518 14.704065 8.447242 10.011558 32 H 2.776257 2.367984 6.076454 3.303956 4.076458 33 H 3.337228 3.902753 7.419957 2.566505 2.075225 34 H 3.340724 2.314406 6.389765 3.352057 2.059550 35 H 4.386979 4.975539 6.949698 2.530013 5.200087 36 H 4.788842 3.939984 5.470892 3.111014 5.151859 37 H 3.828928 4.642524 7.093884 3.847497 5.928564 38 H 5.213366 4.583201 6.353566 0.972417 2.490306 39 H 6.455407 4.491476 4.493675 2.327220 3.854531 40 H 6.946814 2.570650 2.607927 5.835831 5.080855 41 H 8.349685 5.191227 2.597194 4.752422 5.398382 42 H 5.817849 3.137393 5.825348 4.845628 2.128279 43 H 2.453021 6.812853 11.102310 6.152057 6.678599 44 H 8.044388 6.180027 6.756040 4.636194 3.129738 45 H 4.441315 8.713322 12.665433 7.041088 8.074456 46 H 4.896156 7.381611 10.107016 3.877550 5.882178 47 H 6.782587 10.856060 14.515836 8.491323 9.721729 48 H 7.107835 9.839726 12.362714 6.143023 8.015007 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687319 12.755734 0.000000 10 C 3.201416 2.981320 4.423675 10.328560 0.000000 11 C 2.490732 4.472018 5.863870 10.043900 1.558510 12 C 3.544992 2.429676 3.603195 10.341674 1.548958 13 C 4.650869 3.361913 4.202164 11.775648 1.536027 14 C 3.033656 5.406665 6.925845 10.124821 2.553498 15 C 1.296962 4.929695 6.485443 8.868650 2.546497 16 C 5.508607 4.201119 4.381895 12.881051 2.574649 17 C 5.474179 3.649785 4.515848 12.163750 2.547977 18 C 1.379111 6.024208 7.797113 6.865033 4.409205 19 C 6.841472 5.096211 4.853271 14.179856 3.864428 20 C 6.813724 4.639370 4.973801 13.520331 3.842252 21 C 6.043858 2.199907 1.323091 12.288196 3.533519 22 C 2.313861 6.500641 7.980005 7.767282 4.790539 23 C 7.379799 5.254223 5.111427 14.446217 4.328699 24 C 2.457585 6.733442 8.662264 5.389545 5.512619 25 C 6.438309 1.321959 1.355227 11.791853 4.084921 26 C 3.735694 7.968338 9.812811 4.831762 6.815851 27 C 2.839501 6.454634 8.557809 4.833001 5.541320 28 C 4.873154 8.813182 10.737637 3.509159 7.908023 29 C 4.222191 7.466610 9.599692 3.510362 6.834914 30 C 5.068685 8.590563 10.641485 2.595248 7.917385 31 C 6.469992 9.720547 11.787144 1.159870 9.238577 32 H 3.327667 4.962015 5.977802 10.939022 2.141144 33 H 2.956133 2.719297 4.199477 9.354076 2.163953 34 H 3.981888 3.304716 3.917247 10.983739 2.197568 35 H 2.805753 5.332635 7.109202 9.341760 2.828501 36 H 4.067415 5.511456 6.830747 11.087160 2.770797 37 H 3.275184 6.411636 7.883469 10.193527 3.500324 38 H 3.766403 1.995260 4.085613 9.642695 1.934789 39 H 5.244097 3.549102 4.836476 11.459476 2.711752 40 H 7.577358 5.917054 5.377208 15.022874 4.726188 41 H 7.553307 5.225392 5.579007 13.927142 4.711021 42 H 6.368414 3.227689 2.152230 12.883744 3.923953 43 H 3.356289 7.348480 8.726829 7.732310 5.806780 44 H 7.160897 2.101082 2.149991 11.991535 4.924090 45 H 4.091010 8.426199 10.123698 5.633805 7.124229 46 H 2.469233 5.640061 7.810065 5.651285 4.737354 47 H 5.836280 9.794325 11.659134 3.490957 8.896546 48 H 4.854572 7.550507 9.738333 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077457 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845168 4.491894 17 C 3.563912 3.640740 1.394828 3.624667 4.910499 18 C 3.672389 4.405036 5.888327 4.292731 2.217553 19 C 4.449003 4.387778 2.448857 4.867458 5.831141 20 C 4.741691 4.800292 2.438388 4.687055 6.166246 21 C 4.828884 2.528658 3.455462 6.032670 5.411100 22 C 3.915542 4.546466 6.180022 4.770700 2.436423 23 C 5.074822 5.075013 2.792774 5.196207 6.528077 24 C 4.939853 5.514881 7.018399 5.351130 3.585406 25 C 5.612363 3.474526 4.081995 6.530929 6.171122 26 C 6.159707 6.694666 8.324104 6.587913 4.722650 27 C 5.222594 5.699509 7.004524 5.437881 4.124356 28 C 7.352879 7.806950 9.420987 7.672592 5.972201 29 C 6.583863 6.969013 8.272497 6.705571 5.509123 30 C 7.536221 7.927387 9.399592 7.724838 6.301897 31 C 8.916898 9.250586 10.701084 9.038745 7.719117 32 H 1.093512 2.822678 2.633237 2.150217 2.110483 33 H 2.842510 1.091687 3.462193 4.181559 2.622862 34 H 2.745296 1.089040 2.864443 4.224427 3.066528 35 H 2.166711 4.187893 3.544127 1.090488 2.753592 36 H 2.171134 4.245992 2.706856 1.092579 3.447192 37 H 2.163873 4.705944 4.019494 1.092498 2.726464 38 H 3.223913 2.423015 2.715578 3.777947 3.753988 39 H 3.749010 3.882313 2.129819 3.624634 4.935222 40 H 5.163142 5.067392 3.424257 5.650333 6.474463 41 H 5.621930 5.709009 3.422469 5.387539 7.021657 42 H 4.986080 2.864566 3.751043 6.271509 5.564687 43 H 4.950589 5.417261 7.179486 5.814166 3.496140 44 H 6.467932 4.457618 4.880129 7.254465 7.021475 45 H 6.339196 6.913915 8.605730 6.862303 4.846737 46 H 4.577656 5.051753 6.142397 4.721035 3.722656 47 H 8.289020 8.733350 10.412804 8.629350 6.866487 48 H 7.050421 7.368163 8.507817 7.059146 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.795002 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505473 4.151538 6.832444 4.226523 4.784608 22 C 6.653264 7.278618 1.367481 8.008321 8.548314 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897804 7.767534 1.475717 9.251500 9.140428 25 C 4.677920 4.178466 7.308238 5.290163 4.840816 26 C 9.121712 9.132136 2.510230 10.487123 10.499428 27 C 8.069261 7.525572 2.483456 9.376081 8.903936 28 C 10.310132 10.120160 3.780601 11.668335 11.500422 29 C 9.387514 8.690679 3.763104 10.676178 10.057478 30 C 10.430795 9.924659 4.269821 11.755863 11.302156 31 C 11.778251 11.143861 5.705175 13.088340 12.510944 32 H 2.753036 3.846049 4.310334 3.981406 4.815993 33 H 4.137738 4.473027 3.612480 5.461308 5.725208 34 H 2.924299 4.162969 4.688557 4.204466 5.161127 35 H 4.570976 3.833113 4.107393 5.593197 4.990933 36 H 3.385756 3.000775 5.355824 4.171961 3.851607 37 H 4.564673 4.627200 4.322439 5.532261 5.581779 38 H 3.997834 2.877103 4.909815 5.046634 4.191062 39 H 3.350238 1.082997 6.584822 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900485 3.399471 1.083103 42 H 3.405923 4.636705 7.082440 4.054163 5.150427 43 H 7.570215 8.315715 2.212043 8.914945 9.572480 44 H 5.562494 4.717728 8.035616 6.057857 5.271270 45 H 9.260539 9.533797 2.740514 10.626427 10.873826 46 H 7.291207 6.553973 2.671806 8.555938 7.924050 47 H 11.250136 11.155552 4.655327 12.615962 12.533519 48 H 9.712340 8.761024 4.630357 10.947213 10.095593 21 22 23 24 25 21 C 0.000000 22 C 6.881866 0.000000 23 C 4.794166 8.841902 0.000000 24 C 7.834505 2.538386 9.781430 0.000000 25 C 2.090524 7.713328 5.337671 8.010222 0.000000 26 C 8.959511 3.032861 11.088845 1.400356 9.212478 27 C 7.902157 3.763367 9.718290 1.400137 7.715925 28 C 9.988501 4.412962 12.186728 2.421563 10.029696 29 C 9.048577 4.946552 10.948260 2.421653 8.669381 30 C 10.029730 5.208998 12.124608 2.794299 9.784499 31 C 11.260957 6.620430 13.396135 4.229676 10.864004 32 H 4.832246 4.221902 4.843598 5.693701 5.970241 33 H 3.240218 3.838535 6.111540 4.607149 3.883932 34 H 2.645196 4.510076 5.149830 5.945717 4.135849 35 H 6.341668 4.878608 5.739972 4.914662 6.512263 36 H 6.020841 5.792185 4.341076 6.411269 6.495013 37 H 6.910534 4.658440 5.957329 5.393466 7.551780 38 H 3.706807 5.654392 5.090495 5.583105 3.187850 39 H 4.603492 7.258907 3.369686 7.386755 4.193919 40 H 4.714038 8.513571 2.161184 9.971230 6.017754 41 H 5.591636 9.418319 2.143918 9.810270 5.318380 42 H 1.080340 6.927783 4.875615 8.203934 3.149902 43 H 7.620433 1.079855 9.811893 2.943066 8.517473 44 H 3.134654 8.551710 5.900663 8.601812 1.080361 45 H 9.176158 2.746008 11.343089 2.161946 9.653905 46 H 7.212859 4.024196 8.803132 2.146125 6.907906 47 H 10.888781 5.076796 13.182741 3.404427 10.992134 48 H 9.315843 5.884823 11.089151 3.404744 8.698457 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525290 8.390099 33 H 5.748079 4.815024 6.820954 6.052662 6.952402 34 H 7.012012 6.349745 8.218300 7.659169 8.504241 35 H 6.209175 4.755846 7.159617 5.936220 7.043511 36 H 7.668915 6.417789 8.736819 7.656003 8.732624 37 H 6.493905 5.651912 7.607639 6.898549 7.785591 38 H 6.942357 5.169721 7.782338 6.244739 7.480579 39 H 8.779732 6.966957 9.660052 8.039452 9.332363 40 H 11.148908 10.203328 12.378836 11.530652 12.554985 41 H 11.191979 9.446571 12.120317 10.521579 11.816816 42 H 9.260692 8.437859 10.372109 9.642120 10.546222 43 H 2.930864 4.299473 4.259555 5.300438 5.284323 44 H 9.807623 8.157118 10.517471 8.991305 10.145435 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314922 0.000000 34 H 9.868277 2.595273 1.778606 0.000000 35 H 8.292820 3.058508 4.276899 4.727826 0.000000 36 H 10.020026 2.493834 4.742109 4.532872 1.776047 37 H 9.104503 2.475474 4.896662 4.856703 1.774496 38 H 8.646930 4.034885 2.568282 3.478299 3.477088 39 H 10.482659 4.300053 4.508518 4.619374 3.513610 40 H 13.914142 4.513228 6.141342 4.679413 6.470440 41 H 12.962111 5.791034 6.572839 6.161502 5.545226 42 H 11.825834 4.755023 3.634093 2.541517 6.740123 43 H 6.624516 5.157614 4.669490 5.284441 5.936728 44 H 11.129597 6.907433 4.773921 5.187479 7.119734 45 H 4.583949 6.830182 6.005084 7.066073 6.642524 46 H 4.598456 5.585192 4.269239 5.814590 3.952179 47 H 2.675067 8.948874 7.736490 9.076935 8.160375 48 H 2.675714 8.056729 6.502818 8.162303 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139688 4.681548 2.399554 0.000000 40 H 4.982739 6.188880 6.023459 4.948185 0.000000 41 H 4.513176 6.280421 4.739076 2.495003 4.297512 42 H 6.247173 7.042449 4.523542 5.259584 4.309770 43 H 6.831120 5.625396 6.642793 8.316918 9.352767 44 H 7.182432 8.308154 3.712042 4.569605 6.816148 45 H 7.950369 6.657780 7.495632 9.291917 11.200512 46 H 5.623814 5.094781 4.210696 5.939509 9.435434 47 H 9.705756 8.494657 8.828923 10.721154 13.289274 48 H 7.925049 7.345167 6.299348 8.004459 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047908 0.000000 43 H 10.461523 7.598349 0.000000 44 H 5.549829 4.165655 9.358814 0.000000 45 H 11.635814 9.355288 2.296806 10.330683 0.000000 46 H 8.422885 7.817702 4.765056 7.319319 4.294303 47 H 13.173612 11.225849 4.717130 11.489993 2.455646 48 H 10.456966 10.003118 6.316386 8.897127 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190757380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769427707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000463 -0.000002866 -0.000001915 2 9 0.000000312 -0.000001964 -0.000000293 3 9 -0.000000153 0.000001712 0.000000291 4 8 -0.000000105 0.000001402 0.000000723 5 7 0.000000510 -0.000001049 0.000002892 6 7 0.000000014 -0.000000312 -0.000001475 7 7 -0.000000131 0.000000695 0.000003626 8 7 0.000000262 -0.000000782 0.000004620 9 7 -0.000000378 0.000001841 -0.000000195 10 6 -0.000000048 0.000000182 0.000000073 11 6 0.000000088 -0.000000394 -0.000001607 12 6 0.000000170 -0.000001274 0.000001322 13 6 0.000000010 0.000000571 0.000000078 14 6 -0.000000256 0.000001077 -0.000002717 15 6 0.000000104 -0.000000835 -0.000001572 16 6 -0.000000096 -0.000000576 -0.000000151 17 6 -0.000000287 0.000001944 0.000000373 18 6 0.000000097 -0.000001209 -0.000001467 19 6 0.000000091 -0.000000148 -0.000000056 20 6 -0.000000411 0.000002418 0.000000499 21 6 0.000000029 -0.000001252 0.000003472 22 6 0.000000469 -0.000003138 -0.000001924 23 6 -0.000000299 0.000001324 0.000000152 24 6 0.000000134 -0.000000697 -0.000001281 25 6 -0.000000147 0.000000611 0.000004720 26 6 0.000000164 -0.000001412 -0.000001612 27 6 -0.000000076 0.000000612 -0.000000667 28 6 0.000000120 -0.000000961 -0.000001471 29 6 -0.000000297 0.000001556 -0.000000335 30 6 -0.000000126 0.000000619 -0.000000645 31 6 -0.000000061 0.000001172 -0.000000560 32 1 0.000000275 -0.000001239 -0.000001802 33 1 0.000000275 -0.000001355 0.000001343 34 1 0.000000368 -0.000002193 0.000000918 35 1 -0.000000299 0.000001848 -0.000002358 36 1 -0.000000263 0.000001501 -0.000002716 37 1 -0.000000165 0.000000599 -0.000003852 38 1 -0.000000284 0.000001513 0.000001676 39 1 -0.000000458 0.000002885 0.000000577 40 1 0.000000140 -0.000001020 -0.000000303 41 1 -0.000000527 0.000003593 0.000000677 42 1 0.000000449 -0.000002583 0.000003172 43 1 0.000000561 -0.000003774 -0.000001937 44 1 -0.000000156 0.000001362 0.000005640 45 1 0.000000365 -0.000002671 -0.000002111 46 1 -0.000000265 0.000001542 -0.000000306 47 1 0.000000222 -0.000001551 -0.000001682 48 1 -0.000000402 0.000002675 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000133 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= 1.46D-11 DEPred=-3.19D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00079 0.00300 0.00412 0.00539 0.00776 Eigenvalues --- 0.00976 0.01010 0.01209 0.01500 0.01537 Eigenvalues --- 0.01745 0.01882 0.01999 0.02101 0.02115 Eigenvalues --- 0.02153 0.02171 0.02192 0.02198 0.02210 Eigenvalues --- 0.02213 0.02218 0.02244 0.02251 0.02272 Eigenvalues --- 0.02277 0.02285 0.02318 0.02378 0.02479 Eigenvalues --- 0.02533 0.02779 0.03327 0.03797 0.04041 Eigenvalues --- 0.05037 0.05255 0.05333 0.05567 0.05621 Eigenvalues --- 0.05698 0.06023 0.06437 0.06749 0.07334 Eigenvalues --- 0.07914 0.08537 0.08604 0.09344 0.12509 Eigenvalues --- 0.14548 0.15275 0.15423 0.15934 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16114 0.16190 0.16384 0.17182 Eigenvalues --- 0.17719 0.19491 0.21046 0.22005 0.22187 Eigenvalues --- 0.22818 0.23224 0.23299 0.24060 0.24162 Eigenvalues --- 0.24325 0.24808 0.24920 0.25081 0.25195 Eigenvalues --- 0.25778 0.25976 0.26410 0.26875 0.27521 Eigenvalues --- 0.28898 0.29317 0.29853 0.30995 0.32282 Eigenvalues --- 0.32704 0.32874 0.33828 0.34515 0.34545 Eigenvalues --- 0.34632 0.34680 0.34870 0.34991 0.35149 Eigenvalues --- 0.35486 0.35496 0.35510 0.35643 0.35702 Eigenvalues --- 0.35727 0.35824 0.36028 0.36079 0.36360 Eigenvalues --- 0.36482 0.40361 0.41674 0.42160 0.42718 Eigenvalues --- 0.43139 0.43507 0.44715 0.46028 0.46500 Eigenvalues --- 0.46751 0.46918 0.47574 0.47782 0.47925 Eigenvalues --- 0.48294 0.49059 0.49764 0.50260 0.52125 Eigenvalues --- 0.52504 0.53518 0.55065 0.56451 0.61298 Eigenvalues --- 0.64162 0.65889 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.79752169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00001534 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 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 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1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 -0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 -0.00000 0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00001 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35950 -0.00000 0.00000 0.00000 0.00000 1.35950 D8 3.03701 -0.00000 -0.00000 -0.00000 -0.00001 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 -0.00000 -0.00001 -0.00001 -1.02913 D11 1.05639 -0.00000 -0.00000 -0.00001 -0.00001 1.05638 D12 3.12031 0.00000 -0.00000 -0.00001 -0.00001 3.12030 D13 1.97103 -0.00000 -0.00001 -0.00002 -0.00002 1.97100 D14 -2.22665 -0.00000 -0.00001 -0.00001 -0.00002 -2.22667 D15 -0.16272 -0.00000 -0.00001 -0.00001 -0.00002 -0.16275 D16 -0.01651 0.00000 -0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00001 0.00001 -3.02844 D19 0.11916 0.00000 0.00001 0.00000 0.00001 0.11917 D20 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12649 0.00000 0.00000 0.00000 0.00001 -3.12648 D24 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 0.00000 0.01466 D27 -3.13326 0.00000 -0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 0.00000 -0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 0.00000 3.13871 D30 -0.91639 -0.00000 -0.00000 -0.00001 -0.00001 -0.91640 D31 1.25403 -0.00000 -0.00000 -0.00001 -0.00001 1.25402 D32 -2.98332 0.00000 -0.00000 -0.00001 -0.00001 -2.98333 D33 -2.98703 0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D34 -0.81661 -0.00000 -0.00000 -0.00001 -0.00001 -0.81662 D35 1.22923 0.00000 -0.00000 -0.00001 -0.00001 1.22922 D36 1.17953 0.00000 -0.00000 -0.00001 -0.00001 1.17953 D37 -2.93324 -0.00000 -0.00000 -0.00001 -0.00001 -2.93325 D38 -0.88740 0.00000 -0.00000 -0.00001 -0.00001 -0.88741 D39 1.23226 0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 0.00000 0.00000 -0.00000 -0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95877 D42 -2.99638 -0.00000 -0.00000 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0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00331 -0.00000 -0.00000 -0.00000 -0.00001 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13049 -0.00000 -0.00000 -0.00000 -0.00001 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92756 D90 0.21572 0.00000 0.00000 -0.00001 -0.00000 0.21571 D91 0.22897 0.00000 0.00000 -0.00001 -0.00001 0.22896 D92 -2.91095 0.00000 0.00000 -0.00001 -0.00000 -2.91095 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13245 -0.00000 -0.00000 -0.00000 -0.00001 3.13244 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 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 0.000015 0.000004 NO Predicted change in Energy=-3.135005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707120 2.595524 2 9 0 -3.549909 -0.986242 1.770204 3 9 0 -6.992730 -0.953901 -1.394689 4 8 0 -0.814898 0.232479 -1.269211 5 7 0 -2.113604 2.018081 0.699673 6 7 0 1.554232 -1.055089 0.250583 7 7 0 -1.845291 2.724890 -0.422792 8 7 0 -3.653256 3.571430 0.626056 9 7 0 8.627941 0.999026 -1.668090 10 6 0 -1.513029 -0.224060 -0.137162 11 6 0 -0.879502 -1.583708 0.285866 12 6 0 -1.361787 0.816088 1.000593 13 6 0 -2.998512 -0.432734 -0.467575 14 6 0 -0.817891 -2.562559 -0.891187 15 6 0 0.487907 -1.412397 0.896641 16 6 0 -3.943216 -0.798709 0.489565 17 6 0 -3.470730 -0.253385 -1.767725 18 6 0 2.656782 -0.986629 1.076199 19 6 0 -5.286719 -0.979860 0.211883 20 6 0 -4.810247 -0.424942 -2.099534 21 6 0 -3.197508 2.528917 1.301357 22 6 0 2.414574 -1.304195 2.384056 23 6 0 -5.696303 -0.785229 -1.097861 24 6 0 3.951398 -0.574441 0.500169 25 6 0 -2.795514 3.643937 -0.420683 26 6 0 5.149798 -0.724843 1.208840 27 6 0 3.986528 -0.017632 -0.784010 28 6 0 6.354430 -0.319851 0.656972 29 6 0 5.185953 0.388844 -1.347089 30 6 0 6.375607 0.240346 -0.625636 31 6 0 7.621250 0.659713 -1.202538 32 1 0 -1.532488 -2.000847 1.057471 33 1 0 -0.306860 1.078879 1.099849 34 1 0 -1.726900 0.428189 1.950453 35 1 0 -0.157121 -2.177662 -1.668621 36 1 0 -1.813189 -2.713653 -1.315784 37 1 0 -0.436478 -3.528709 -0.552615 38 1 0 -1.008374 1.180248 -1.368686 39 1 0 -2.756858 0.021747 -2.534258 40 1 0 -5.984103 -1.260577 0.990663 41 1 0 -5.164510 -0.283309 -3.113216 42 1 0 -3.605943 2.119110 2.213703 43 1 0 3.099181 -1.311050 3.219133 44 1 0 -2.864380 4.390469 -1.198583 45 1 0 5.151005 -1.172926 2.196273 46 1 0 3.059620 0.093964 -1.333903 47 1 0 7.278047 -0.440986 1.211308 48 1 0 5.205150 0.821702 -2.340812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447082 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602029 4.266568 6.291966 0.000000 5 N 5.072400 3.497852 6.084809 2.958296 0.000000 6 N 2.560201 5.325997 8.704465 3.095219 4.806149 7 N 5.961605 4.635456 6.401110 2.826703 1.353329 8 N 7.156754 4.700226 5.976129 4.774610 2.188342 9 N 9.349085 12.808715 15.744650 9.482295 11.046517 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113085 6.371222 2.391856 3.829769 12 C 3.662317 2.937443 6.370067 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126948 6.400775 2.820487 5.019161 15 C 1.745602 4.153153 7.837113 3.015599 4.309854 16 C 5.232681 1.352736 3.588040 3.734034 3.365402 17 C 6.249060 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245372 9.960895 4.363455 5.650366 19 C 6.540185 2.333433 2.343548 4.864214 4.392522 20 C 7.397008 4.108330 2.353686 4.133334 4.590839 21 C 5.939791 3.563754 5.813982 4.190260 1.340830 22 C 1.715963 6.004413 10.143913 5.112457 5.863366 23 C 7.495026 3.587925 1.340626 4.989309 4.891361 24 C 3.982236 7.619199 11.113434 5.147758 6.598880 25 C 7.097418 5.177611 6.301224 4.034958 2.088925 26 C 4.707195 8.721718 12.420620 6.529533 7.780738 27 C 4.968481 8.016240 11.036015 4.832357 6.599776 28 C 6.081088 9.988959 13.518802 7.444093 8.784950 29 C 6.286964 9.376762 12.252573 6.003394 7.754171 30 C 6.760401 10.283990 13.443590 7.219254 8.774023 31 C 8.191660 11.676522 14.704049 8.447223 10.011540 32 H 2.776256 2.367996 6.076465 3.303956 4.076457 33 H 3.337234 3.902751 7.419957 2.566503 2.075226 34 H 3.340744 2.314404 6.389765 3.352057 2.059550 35 H 4.386974 4.975541 6.949688 2.530016 5.200087 36 H 4.788839 3.939983 5.470885 3.111020 5.151856 37 H 3.828921 4.642529 7.093881 3.847498 5.928563 38 H 5.213364 4.583199 6.353565 0.972417 2.490302 39 H 6.455406 4.491477 4.493675 2.327221 3.854535 40 H 6.946836 2.570650 2.607926 5.835831 5.080850 41 H 8.349690 5.191227 2.597194 4.752422 5.398384 42 H 5.817877 3.137362 5.825308 4.845616 2.128279 43 H 2.453021 6.812878 11.102323 6.152051 6.678617 44 H 8.044396 6.180022 6.756036 4.636189 3.129739 45 H 4.441315 8.713340 12.665436 7.041075 8.074458 46 H 4.896156 7.381612 10.107000 3.877533 5.882168 47 H 6.782587 10.856072 14.515831 8.491307 9.721722 48 H 7.107834 9.839724 12.362693 6.143003 8.014987 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611705 10.687280 12.755711 0.000000 10 C 3.201413 2.981324 4.423665 10.328550 0.000000 11 C 2.490732 4.472020 5.863862 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341663 1.548958 13 C 4.650866 3.361921 4.202147 11.775635 1.536027 14 C 3.033657 5.406669 6.925831 10.124831 2.553497 15 C 1.296961 4.929692 6.485444 8.868650 2.546496 16 C 5.508609 4.201123 4.381873 12.881044 2.574649 17 C 5.474169 3.649797 4.515829 12.163728 2.547977 18 C 1.379111 6.024202 7.797122 6.865033 4.409204 19 C 6.841474 5.096216 4.853244 14.179846 3.864428 20 C 6.813716 4.639382 4.973777 13.520307 3.842252 21 C 6.043861 2.199906 1.323091 12.288182 3.533510 22 C 2.313861 6.500645 7.980028 7.767281 4.790543 23 C 7.379795 5.254232 5.111400 14.446200 4.328699 24 C 2.457585 6.733428 8.662266 5.389545 5.512615 25 C 6.438302 1.321959 1.355227 11.791815 4.084918 26 C 3.735695 7.968322 9.812816 4.831762 6.815847 27 C 2.839501 6.454612 8.557800 4.833001 5.541313 28 C 4.873154 8.813159 10.737635 3.509159 7.908017 29 C 4.222191 7.466581 9.599675 3.510362 6.834905 30 C 5.068686 8.590534 10.641473 2.595248 7.917377 31 C 6.469993 9.720512 11.787125 1.159870 9.238567 32 H 3.327667 4.962018 5.977796 10.939023 2.141144 33 H 2.956135 2.719293 4.199482 9.354065 2.163952 34 H 3.981896 3.304716 3.917248 10.983735 2.197568 35 H 2.805752 5.332638 7.109188 9.341770 2.828500 36 H 4.067415 5.511462 6.830728 11.087169 2.770797 37 H 3.275187 6.411639 7.883457 10.193545 3.500324 38 H 3.766392 1.995260 4.085602 9.642668 1.934789 39 H 5.244083 3.549116 4.836462 11.459449 2.711752 40 H 7.577363 5.917057 5.377180 15.022869 4.726189 41 H 7.553295 5.225405 5.578983 13.927113 4.711021 42 H 6.368421 3.227688 2.152230 12.883742 3.923940 43 H 3.356289 7.348486 8.726859 7.732307 5.806785 44 H 7.160887 2.101082 2.149990 11.991486 4.924088 45 H 4.091011 8.426187 10.123709 5.633805 7.124227 46 H 2.469232 5.640039 7.810051 5.651285 4.737345 47 H 5.836281 9.794302 11.659133 3.490958 8.896541 48 H 4.854572 7.550473 9.738309 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845166 4.491901 17 C 3.563910 3.640741 1.394828 3.624659 4.910495 18 C 3.672389 4.405043 5.888327 4.292729 2.217553 19 C 4.449007 4.387776 2.448857 4.867455 5.831148 20 C 4.741690 4.800294 2.438388 4.687047 6.166244 21 C 4.828877 2.528658 3.455444 6.032657 5.411103 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074824 5.075013 2.792774 5.196202 6.528080 24 C 4.939853 5.514883 7.018395 5.351132 3.585405 25 C 5.612361 3.474526 4.081991 6.530924 6.171120 26 C 6.159707 6.694668 8.324101 6.587915 4.722650 27 C 5.222594 5.699506 7.004515 5.437884 4.124355 28 C 7.352880 7.806949 9.420981 7.672596 5.972202 29 C 6.583863 6.969006 8.272485 6.705578 5.509122 30 C 7.536221 7.927381 9.399582 7.724844 6.301897 31 C 8.916898 9.250578 10.701073 9.038754 7.719117 32 H 1.093512 2.822676 2.633244 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187895 3.544120 1.090488 2.753591 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019492 1.092498 2.726464 38 H 3.223911 2.423014 2.715578 3.777948 3.753981 39 H 3.749007 3.882316 2.129819 3.624626 4.935214 40 H 5.163148 5.067390 3.424257 5.650333 6.474473 41 H 5.621929 5.709010 3.422468 5.387530 7.021653 42 H 4.986070 2.864566 3.751017 6.271491 5.564693 43 H 4.950588 5.417276 7.179493 5.814161 3.496140 44 H 6.467930 4.457618 4.880128 7.254461 7.021471 45 H 6.339197 6.913920 8.605730 6.862304 4.846738 46 H 4.577654 5.051750 6.142385 4.721038 3.722654 47 H 8.289021 8.733348 10.412799 8.629355 6.866488 48 H 7.050420 7.368153 8.507802 7.059154 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794995 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505450 4.151520 6.832457 4.226496 4.784587 22 C 6.653278 7.278619 1.367481 8.008336 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767522 1.475717 9.251502 9.140417 25 C 4.677913 4.178464 7.308238 5.290155 4.840812 26 C 9.121717 9.132125 2.510230 10.487127 10.499418 27 C 8.069257 7.525554 2.483456 9.376076 8.903918 28 C 10.310133 10.120145 3.780601 11.668336 11.500408 29 C 9.387508 8.690659 3.763104 10.676170 10.057456 30 C 10.430792 9.924641 4.269821 11.755858 11.302138 31 C 11.778246 11.143841 5.705175 13.088332 12.510923 32 H 2.753047 3.846055 4.310334 3.981417 4.816001 33 H 4.137737 4.473028 3.612487 5.461307 5.725209 34 H 2.924299 4.162971 4.688572 4.204466 5.161129 35 H 4.570973 3.833101 4.107390 5.593192 4.990921 36 H 3.385751 3.000768 5.355823 4.171955 3.851599 37 H 4.564674 4.627193 4.322438 5.532262 5.581772 38 H 3.997833 2.877105 4.909805 5.046633 4.191063 39 H 3.350239 1.082997 6.584810 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405888 4.636678 7.082461 4.054122 5.150394 43 H 7.570231 8.315716 2.212042 8.914963 9.572485 44 H 5.562490 4.717729 8.035611 6.057853 5.271271 45 H 9.260548 9.533789 2.740514 10.626436 10.873820 46 H 7.291201 6.553954 2.671806 8.555929 7.924030 47 H 11.250139 11.155538 4.655327 12.615965 12.533506 48 H 9.712330 8.761000 4.630356 10.947200 10.095568 21 22 23 24 25 21 C 0.000000 22 C 6.881893 0.000000 23 C 4.794141 8.841911 0.000000 24 C 7.834513 2.538386 9.781425 0.000000 25 C 2.090525 7.713339 5.337664 8.010213 0.000000 26 C 8.959522 3.032859 11.088842 1.400356 9.212468 27 C 7.902154 3.763367 9.718278 1.400137 7.715905 28 C 9.988505 4.412961 12.186722 2.421563 10.029678 29 C 9.048569 4.946551 10.948245 2.421653 8.669353 30 C 10.029726 5.208996 12.124596 2.794299 9.784473 31 C 11.260947 6.620428 13.396120 4.229676 10.863971 32 H 4.832239 4.221901 4.843608 5.693701 5.970240 33 H 3.240225 3.838546 6.111540 4.607152 3.883933 34 H 2.645197 4.510097 5.149831 5.945727 4.135850 35 H 6.341657 4.878602 5.739963 4.914662 6.512257 36 H 6.020822 5.792182 4.341069 6.411270 6.495007 37 H 6.910523 4.658433 5.957326 5.393470 7.551775 38 H 3.706797 5.654388 5.090494 5.583090 3.187843 39 H 4.603479 7.258901 3.369686 7.386737 4.193919 40 H 4.714011 8.513590 2.161183 9.971236 6.017745 41 H 5.591616 9.418318 2.143918 9.810254 5.318377 42 H 1.080340 6.927818 4.875576 8.203952 3.149902 43 H 7.620466 1.079855 9.811904 2.943065 8.517488 44 H 3.134654 8.551717 5.900660 8.601797 1.080361 45 H 9.176174 2.746006 11.343091 2.161946 9.653900 46 H 7.212852 4.024196 8.803117 2.146125 6.907885 47 H 10.888787 5.076794 13.182736 3.404427 10.992117 48 H 9.315827 5.884822 11.089131 3.404744 8.698421 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748079 4.815023 6.820951 6.052656 6.952396 34 H 7.012022 6.349749 8.218307 7.659169 8.504243 35 H 6.209175 4.755849 7.159619 5.936226 7.043517 36 H 7.668917 6.417791 8.736822 7.656008 8.732629 37 H 6.493911 5.651920 7.607648 6.898561 7.785604 38 H 6.942340 5.169701 7.782318 6.244715 7.480556 39 H 8.779715 6.966935 9.660032 8.039427 9.332339 40 H 11.148918 10.203326 12.378841 11.530647 12.554984 41 H 11.191964 9.446549 12.120298 10.521553 11.816792 42 H 9.260714 8.437865 10.372125 9.642121 10.546229 43 H 2.930861 4.299473 4.259553 5.300437 5.284321 44 H 9.807607 8.157093 10.517445 8.991269 10.145400 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266294 3.314917 0.000000 34 H 9.868276 2.595271 1.778606 0.000000 35 H 8.292828 3.058508 4.276904 4.727829 0.000000 36 H 10.020033 2.493837 4.742110 4.532871 1.776047 37 H 9.104519 2.475474 4.896663 4.856705 1.774496 38 H 8.646905 4.034885 2.568279 3.478298 3.477090 39 H 10.482633 4.300057 4.508519 4.619377 3.513596 40 H 13.914139 4.513241 6.141340 4.679412 6.470437 41 H 12.962084 5.791040 6.572840 6.161504 5.545211 42 H 11.825836 4.755012 3.634102 2.541518 6.740108 43 H 6.624514 5.157612 4.669502 5.284465 5.936722 44 H 11.129554 6.907434 4.773921 5.187480 7.119729 45 H 4.583950 6.830183 6.005086 7.066086 6.642522 46 H 4.598456 5.585190 4.269238 5.814591 3.952182 47 H 2.675067 8.948874 7.736487 9.076942 8.160378 48 H 2.675714 8.056728 6.502810 8.162299 6.180775 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813244 0.000000 39 H 3.139682 4.681539 2.399559 0.000000 40 H 4.982735 6.188883 6.023457 4.948185 0.000000 41 H 4.513168 6.280412 4.739077 2.495003 4.297511 42 H 6.247146 7.042434 4.523531 5.259564 4.309728 43 H 6.831117 5.625388 6.642790 8.316914 9.352790 44 H 7.182429 8.308151 3.712036 4.569609 6.816142 45 H 7.950370 6.657783 7.495619 9.291903 11.200527 46 H 5.623816 5.094789 4.210676 5.939485 9.435428 47 H 9.705760 8.494667 8.828903 10.721134 13.289282 48 H 7.925055 7.345182 6.299322 8.004431 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047877 0.000000 43 H 10.461524 7.598393 0.000000 44 H 5.549831 4.165655 9.358824 0.000000 45 H 11.635804 9.355316 2.296802 10.330673 0.000000 46 H 8.422861 7.817701 4.765057 7.319292 4.294303 47 H 13.173594 11.225868 4.717127 11.489967 2.455646 48 H 10.456935 10.003111 6.316385 8.897083 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196706374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775376212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3165 2913. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000459 -0.000003070 -0.000002001 2 9 0.000000307 -0.000002022 -0.000000527 3 9 -0.000000269 0.000001645 0.000000241 4 8 -0.000000232 0.000001511 0.000000453 5 7 0.000000023 -0.000000591 0.000002685 6 7 0.000000111 -0.000000245 -0.000001419 7 7 -0.000000109 0.000000165 0.000003583 8 7 0.000000054 -0.000000406 0.000005102 9 7 -0.000000137 0.000001691 -0.000000310 10 6 -0.000000027 0.000000132 0.000000120 11 6 -0.000000040 -0.000000361 -0.000001563 12 6 0.000000061 -0.000001016 0.000001355 13 6 -0.000000175 0.000000524 0.000000184 14 6 -0.000000186 0.000000970 -0.000002665 15 6 0.000000104 -0.000001193 -0.000001562 16 6 0.000000119 -0.000000548 -0.000000136 17 6 -0.000000257 0.000002060 0.000000530 18 6 0.000000194 -0.000001366 -0.000001509 19 6 0.000000146 -0.000000225 -0.000000007 20 6 -0.000000348 0.000002495 0.000000417 21 6 0.000000611 -0.000001731 0.000003632 22 6 0.000000356 -0.000002622 -0.000001761 23 6 -0.000000266 0.000001300 0.000000180 24 6 0.000000067 -0.000000616 -0.000001224 25 6 0.000000076 0.000000417 0.000004579 26 6 0.000000196 -0.000001455 -0.000001559 27 6 -0.000000142 0.000000784 -0.000000623 28 6 0.000000201 -0.000000882 -0.000001293 29 6 -0.000000268 0.000001455 -0.000000427 30 6 -0.000000096 0.000000568 -0.000000756 31 6 -0.000000330 0.000001280 -0.000000453 32 1 0.000000153 -0.000001190 -0.000001972 33 1 0.000000148 -0.000001271 0.000001378 34 1 0.000000414 -0.000002232 0.000000882 35 1 -0.000000308 0.000001894 -0.000002359 36 1 -0.000000246 0.000001517 -0.000002660 37 1 -0.000000152 0.000000615 -0.000003834 38 1 -0.000000188 0.000001498 0.000001602 39 1 -0.000000459 0.000002923 0.000000612 40 1 0.000000145 -0.000001102 -0.000000293 41 1 -0.000000558 0.000003615 0.000000672 42 1 0.000000461 -0.000002432 0.000003144 43 1 0.000000520 -0.000003745 -0.000001933 44 1 -0.000000151 0.000001404 0.000005589 45 1 0.000000394 -0.000002597 -0.000002211 46 1 -0.000000208 0.000001464 -0.000000306 47 1 0.000000214 -0.000001551 -0.000001708 48 1 -0.000000386 0.000002541 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005589 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000098 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.55D-11 DEPred=-3.14D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00079 0.00300 0.00412 0.00539 0.00776 Eigenvalues --- 0.00976 0.01010 0.01209 0.01500 0.01537 Eigenvalues --- 0.01745 0.01882 0.01999 0.02101 0.02115 Eigenvalues --- 0.02153 0.02171 0.02192 0.02198 0.02210 Eigenvalues --- 0.02213 0.02218 0.02244 0.02251 0.02272 Eigenvalues --- 0.02277 0.02285 0.02318 0.02378 0.02479 Eigenvalues --- 0.02533 0.02779 0.03327 0.03797 0.04041 Eigenvalues --- 0.05037 0.05255 0.05333 0.05567 0.05621 Eigenvalues --- 0.05698 0.06023 0.06437 0.06749 0.07334 Eigenvalues --- 0.07914 0.08537 0.08604 0.09344 0.12509 Eigenvalues --- 0.14548 0.15275 0.15423 0.15934 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16114 0.16190 0.16384 0.17182 Eigenvalues --- 0.17719 0.19491 0.21046 0.22005 0.22187 Eigenvalues --- 0.22818 0.23224 0.23299 0.24060 0.24162 Eigenvalues --- 0.24325 0.24808 0.24920 0.25081 0.25195 Eigenvalues --- 0.25778 0.25976 0.26410 0.26875 0.27521 Eigenvalues --- 0.28898 0.29317 0.29853 0.30995 0.32282 Eigenvalues --- 0.32704 0.32874 0.33828 0.34515 0.34545 Eigenvalues --- 0.34632 0.34680 0.34870 0.34991 0.35149 Eigenvalues --- 0.35486 0.35496 0.35510 0.35643 0.35702 Eigenvalues --- 0.35727 0.35824 0.36028 0.36079 0.36360 Eigenvalues --- 0.36482 0.40361 0.41674 0.42160 0.42718 Eigenvalues --- 0.43139 0.43507 0.44715 0.46028 0.46500 Eigenvalues --- 0.46751 0.46918 0.47574 0.47782 0.47925 Eigenvalues --- 0.48294 0.49059 0.49764 0.50260 0.52125 Eigenvalues --- 0.52504 0.53518 0.55065 0.56451 0.61298 Eigenvalues --- 0.64162 0.65889 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.79872036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73255 0.26745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 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3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.762202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707107 2.595521 2 9 0 -3.549900 -0.986251 1.770201 3 9 0 -6.992732 -0.953928 -1.394679 4 8 0 -0.814906 0.232487 -1.269221 5 7 0 -2.113612 2.018086 0.699669 6 7 0 1.554234 -1.055075 0.250581 7 7 0 -1.845319 2.724887 -0.422806 8 7 0 -3.653260 3.571440 0.626074 9 7 0 8.627960 0.998985 -1.668085 10 6 0 -1.513032 -0.224054 -0.137170 11 6 0 -0.879500 -1.583700 0.285858 12 6 0 -1.361790 0.816096 1.000585 13 6 0 -2.998515 -0.432733 -0.467578 14 6 0 -0.817883 -2.562549 -0.891196 15 6 0 0.487908 -1.412386 0.896636 16 6 0 -3.943213 -0.798718 0.489564 17 6 0 -3.470738 -0.253385 -1.767726 18 6 0 2.656782 -0.986615 1.076200 19 6 0 -5.286715 -0.979878 0.211887 20 6 0 -4.810255 -0.424950 -2.099531 21 6 0 -3.197502 2.528929 1.301372 22 6 0 2.414569 -1.304179 2.384058 23 6 0 -5.696306 -0.785246 -1.097855 24 6 0 3.951401 -0.574433 0.500173 25 6 0 -2.795540 3.643937 -0.420684 26 6 0 5.149800 -0.724852 1.208842 27 6 0 3.986536 -0.017618 -0.784003 28 6 0 6.354436 -0.319871 0.656975 29 6 0 5.185964 0.388847 -1.347081 30 6 0 6.375618 0.240332 -0.625631 31 6 0 7.621265 0.659685 -1.202533 32 1 0 -1.532486 -2.000842 1.057460 33 1 0 -0.306864 1.078891 1.099835 34 1 0 -1.726897 0.428195 1.950447 35 1 0 -0.157110 -2.177652 -1.668627 36 1 0 -1.813179 -2.713643 -1.315797 37 1 0 -0.436472 -3.528699 -0.552622 38 1 0 -1.008389 1.180254 -1.368698 39 1 0 -2.756871 0.021753 -2.534261 40 1 0 -5.984095 -1.260602 0.990668 41 1 0 -5.164523 -0.283317 -3.113211 42 1 0 -3.605919 2.119130 2.213729 43 1 0 3.099175 -1.311033 3.219136 44 1 0 -2.864418 4.390464 -1.198588 45 1 0 5.151003 -1.172942 2.196272 46 1 0 3.059628 0.093990 -1.333895 47 1 0 7.278052 -0.441021 1.211309 48 1 0 5.205165 0.821709 -2.340803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447065 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602033 4.266567 6.291968 0.000000 5 N 5.072396 3.497857 6.084815 2.958298 0.000000 6 N 2.560201 5.325989 8.704466 3.095228 4.806151 7 N 5.961608 4.635453 6.401099 2.826699 1.353329 8 N 7.156746 4.700240 5.976158 4.774621 2.188342 9 N 9.349086 12.808718 15.744670 9.482317 11.046547 10 C 3.851481 2.892722 5.669317 1.406182 2.467425 11 C 2.835114 3.113078 6.371218 2.391856 3.829769 12 C 3.662314 2.937446 6.370069 2.406595 1.449333 13 C 5.013317 2.370245 4.133392 2.419359 2.855177 14 C 3.921584 4.126944 6.400775 2.820485 5.019162 15 C 1.745602 4.153143 7.837109 3.015603 4.309853 16 C 5.232670 1.352736 3.588040 3.734034 3.365407 17 C 6.249058 3.613901 3.610314 2.745546 3.617929 18 C 2.534771 6.245361 9.960895 4.363465 5.650368 19 C 6.540172 2.333433 2.343548 4.864215 4.392528 20 C 7.397003 4.108330 2.353686 4.133335 4.590842 21 C 5.939779 3.563773 5.814014 4.190270 1.340830 22 C 1.715963 6.004398 10.143907 5.112465 5.863364 23 C 7.495017 3.587925 1.340626 4.989310 4.891366 24 C 3.982236 7.619192 11.113439 5.147772 6.598889 25 C 7.097417 5.177613 6.301226 4.034962 2.088925 26 C 4.707194 8.721710 12.420623 6.529549 7.780753 27 C 4.968482 8.016238 11.036028 4.832373 6.599786 28 C 6.081088 9.988954 13.518809 7.444111 8.784970 29 C 6.286964 9.376762 12.252590 6.003412 7.754187 30 C 6.760401 10.283989 13.443603 7.219273 8.774044 31 C 8.191660 11.676522 14.704066 8.447243 10.011566 32 H 2.776255 2.367985 6.076455 3.303955 4.076457 33 H 3.337236 3.902754 7.419958 2.566502 2.075225 34 H 3.340733 2.314409 6.389769 3.352057 2.059550 35 H 4.386973 4.975539 6.949696 2.530017 5.200090 36 H 4.788840 3.939982 5.470885 3.111013 5.151856 37 H 3.828922 4.642519 7.093875 3.847499 5.928563 38 H 5.213371 4.583199 6.353564 0.972417 2.490305 39 H 6.455408 4.491476 4.493675 2.327222 3.854533 40 H 6.946819 2.570650 2.607926 5.835831 5.080858 41 H 8.349686 5.191226 2.597195 4.752423 5.398385 42 H 5.817858 3.137395 5.825357 4.845628 2.128278 43 H 2.453021 6.812862 11.102315 6.152059 6.678615 44 H 8.044398 6.180021 6.756031 4.636191 3.129739 45 H 4.441314 8.713329 12.665433 7.041089 8.074473 46 H 4.896156 7.381611 10.107015 3.877547 5.882171 47 H 6.782586 10.856067 14.515837 8.491326 9.721746 48 H 7.107835 9.839727 12.362715 6.143022 8.015003 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611705 10.687331 12.755746 0.000000 10 C 3.201416 2.981317 4.423674 10.328564 0.000000 11 C 2.490733 4.472016 5.863868 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341681 1.548958 13 C 4.650869 3.361909 4.202162 11.775651 1.536027 14 C 3.033656 5.406662 6.925842 10.124823 2.553498 15 C 1.296962 4.929696 6.485444 8.868650 2.546497 16 C 5.508607 4.201115 4.381893 12.881055 2.574649 17 C 5.474177 3.649781 4.515847 12.163752 2.547977 18 C 1.379111 6.024216 7.797122 6.865033 4.409208 19 C 6.841472 5.096207 4.853269 14.179858 3.864427 20 C 6.813722 4.639367 4.973800 13.520332 3.842253 21 C 6.043860 2.199906 1.323092 12.288204 3.533519 22 C 2.313861 6.500654 7.980020 7.767281 4.790544 23 C 7.379797 5.254220 5.111427 14.446219 4.328699 24 C 2.457585 6.733452 8.662274 5.389545 5.512622 25 C 6.438310 1.321959 1.355227 11.791867 4.084918 26 C 3.735694 7.968354 9.812829 4.831761 6.815854 27 C 2.839502 6.454636 8.557811 4.833002 5.541322 28 C 4.873154 8.813198 10.737655 3.509159 7.908027 29 C 4.222192 7.466613 9.599694 3.510363 6.834916 30 C 5.068685 8.590574 10.641496 2.595248 7.917388 31 C 6.469993 9.720558 11.787155 1.159870 9.238580 32 H 3.327667 4.962012 5.977801 10.939023 2.141143 33 H 2.956134 2.719299 4.199478 9.354082 2.163951 34 H 3.981890 3.304716 3.917247 10.983744 2.197569 35 H 2.805750 5.332636 7.109203 9.341760 2.828503 36 H 4.067414 5.511449 6.830741 11.087160 2.770795 37 H 3.275188 6.411634 7.883465 10.193533 3.500324 38 H 3.766404 1.995258 4.085612 9.642703 1.934789 39 H 5.244095 3.549098 4.836476 11.459478 2.711753 40 H 7.577359 5.917051 5.377207 15.022878 4.726188 41 H 7.553304 5.225388 5.579007 13.927142 4.711021 42 H 6.368415 3.227688 2.152230 12.883750 3.923953 43 H 3.356289 7.348497 8.726849 7.732308 5.806786 44 H 7.160899 2.101082 2.149991 11.991552 4.924086 45 H 4.091009 8.426219 10.123721 5.633804 7.124233 46 H 2.469235 5.640054 7.810057 5.651285 4.737353 47 H 5.836280 9.794346 11.659156 3.490956 8.896551 48 H 4.854574 7.550505 9.738329 3.492779 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845164 4.491895 17 C 3.563910 3.640741 1.394828 3.624663 4.910497 18 C 3.672389 4.405043 5.888329 4.292728 2.217553 19 C 4.449002 4.387779 2.448857 4.867453 5.831142 20 C 4.741689 4.800294 2.438388 4.687050 6.166245 21 C 4.828884 2.528658 3.455463 6.032669 5.411101 22 C 3.915542 4.546477 6.180026 4.770695 2.436423 23 C 5.074820 5.075015 2.792774 5.196202 6.528077 24 C 4.939854 5.514887 7.018401 5.351129 3.585406 25 C 5.612361 3.474526 4.081990 6.530925 6.171123 26 C 6.159706 6.694677 8.324107 6.587908 4.722649 27 C 5.222597 5.699510 7.004525 5.437886 4.124357 28 C 7.352879 7.806961 9.420990 7.672588 5.972201 29 C 6.583866 6.969015 8.272498 6.705577 5.509124 30 C 7.536222 7.927393 9.399594 7.724838 6.301897 31 C 8.916899 9.250593 10.701087 9.038747 7.719117 32 H 1.093512 2.822678 2.633239 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181558 2.622862 34 H 2.745297 1.089040 2.864446 4.224428 3.066531 35 H 2.166711 4.187896 3.544128 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753988 39 H 3.749009 3.882315 2.129819 3.624632 4.935220 40 H 5.163142 5.067393 3.424257 5.650329 6.474465 41 H 5.621929 5.709011 3.422469 5.387534 7.021655 42 H 4.986080 2.864565 3.751046 6.271509 5.564688 43 H 4.950588 5.417273 7.179491 5.814161 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021475 45 H 6.339193 6.913928 8.605733 6.862293 4.846735 46 H 4.577660 5.051749 6.142396 4.721045 3.722657 47 H 8.289019 8.733363 10.412808 8.629344 6.866486 48 H 7.050424 7.368161 8.507817 7.059155 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.795001 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505474 4.151541 6.832452 4.226526 4.784612 22 C 6.653269 7.278621 1.367481 8.008326 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767534 1.475717 9.251502 9.140428 25 C 4.677915 4.178461 7.308248 5.290158 4.840810 26 C 9.121716 9.132136 2.510230 10.487126 10.499427 27 C 8.069263 7.525572 2.483456 9.376082 8.903935 28 C 10.310136 10.120160 3.780601 11.668338 11.500422 29 C 9.387516 8.690679 3.763104 10.676179 10.057478 30 C 10.430798 9.924660 4.269821 11.755865 11.302157 31 C 11.778254 11.143862 5.705175 13.088342 12.510944 32 H 2.753037 3.846050 4.310333 3.981407 4.815994 33 H 4.137738 4.473026 3.612488 5.461310 5.725209 34 H 2.924303 4.162973 4.688564 4.204470 5.161131 35 H 4.570976 3.833113 4.107388 5.593196 4.990932 36 H 3.385751 3.000768 5.355822 4.171955 3.851600 37 H 4.564667 4.627195 4.322438 5.532253 5.581771 38 H 3.997832 2.877101 4.909820 5.046632 4.191060 39 H 3.350238 1.082997 6.584822 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163362 8.900483 3.399471 1.083103 42 H 3.405928 4.636710 7.082447 4.054170 5.150434 43 H 7.570222 8.315718 2.212042 8.914952 9.572484 44 H 5.562487 4.717720 8.035626 6.057849 5.271261 45 H 9.260543 9.533797 2.740514 10.626430 10.873825 46 H 7.291207 6.553973 2.671806 8.555938 7.924049 47 H 11.250140 11.155553 4.655327 12.615966 12.533519 48 H 9.712341 8.761024 4.630357 10.947214 10.095594 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794171 8.841906 0.000000 24 C 7.834513 2.538386 9.781430 0.000000 25 C 2.090525 7.713343 5.337665 8.010233 0.000000 26 C 8.959526 3.032860 11.088846 1.400356 9.212497 27 C 7.902157 3.763366 9.718291 1.400137 7.715927 28 C 9.988515 4.412961 12.186730 2.421563 10.029715 29 C 9.048578 4.946551 10.948261 2.421653 8.669384 30 C 10.029738 5.208996 12.124609 2.794298 9.784511 31 C 11.260965 6.620428 13.396136 4.229675 10.864017 32 H 4.832246 4.221901 4.843599 5.693701 5.970238 33 H 3.240219 3.838547 6.111541 4.607157 3.883935 34 H 2.645196 4.510086 5.149834 5.945723 4.135850 35 H 6.341670 4.878600 5.739970 4.914658 6.512263 36 H 6.020838 5.792182 4.341069 6.411268 6.495004 37 H 6.910532 4.658435 5.957320 5.393468 7.551776 38 H 3.706807 5.654399 5.090492 5.583111 3.187847 39 H 4.603495 7.258908 3.369686 7.386755 4.193914 40 H 4.714042 8.513577 2.161183 9.971233 6.017749 41 H 5.591641 9.418321 2.143918 9.810268 5.318375 42 H 1.080340 6.927795 4.875623 8.203941 3.149902 43 H 7.620450 1.079855 9.811898 2.943065 8.517492 44 H 3.134654 8.551726 5.900654 8.601824 1.080361 45 H 9.176177 2.746007 11.343090 2.161946 9.653927 46 H 7.212852 4.024195 8.803132 2.146125 6.907899 47 H 10.888799 5.076795 13.182742 3.404427 10.992158 48 H 9.315838 5.884822 11.089151 3.404744 8.698454 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804705 6.146849 8.074007 7.525291 8.390099 33 H 5.748091 4.815024 6.820966 6.052662 6.952408 34 H 7.012022 6.349746 8.218310 7.659170 8.504246 35 H 6.209166 4.755849 7.159609 5.936224 7.043509 36 H 7.668910 6.417792 8.736814 7.656007 8.732623 37 H 6.493901 5.651922 7.607637 6.898559 7.785595 38 H 6.942365 5.169723 7.782347 6.244742 7.480586 39 H 8.779732 6.966957 9.660052 8.039452 9.332363 40 H 11.148912 10.203330 12.378840 11.530654 12.554988 41 H 11.191977 9.446570 12.120316 10.521578 11.816815 42 H 9.260705 8.437858 10.372121 9.642119 10.546228 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807643 8.157122 10.517492 8.991309 10.145449 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266308 3.314920 0.000000 34 H 9.868282 2.595273 1.778606 0.000000 35 H 8.292819 3.058508 4.276900 4.727828 0.000000 36 H 10.020025 2.493837 4.742107 4.532873 1.776047 37 H 9.104508 2.475472 4.896662 4.856703 1.774496 38 H 8.646937 4.034885 2.568281 3.478300 3.477092 39 H 10.482660 4.300055 4.508517 4.619377 3.513611 40 H 13.914145 4.513229 6.141343 4.679418 6.470439 41 H 12.962111 5.791035 6.572840 6.161506 5.545224 42 H 11.825840 4.755024 3.634092 2.541516 6.740126 43 H 6.624514 5.157612 4.669504 5.284454 5.936720 44 H 11.129612 6.907430 4.773924 5.187480 7.119733 45 H 4.583949 6.830178 6.005100 7.066086 6.642511 46 H 4.598456 5.585195 4.269231 5.814586 3.952190 47 H 2.675066 8.948871 7.736505 9.076947 8.160365 48 H 2.675715 8.056731 6.502814 8.162300 6.180775 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813244 0.000000 39 H 3.139682 4.681545 2.399552 0.000000 40 H 4.982734 6.188871 6.023457 4.948185 0.000000 41 H 4.513168 6.280413 4.739073 2.495003 4.297512 42 H 6.247172 7.042448 4.523542 5.259589 4.309778 43 H 6.831117 5.625389 6.642802 8.316921 9.352775 44 H 7.182421 8.308149 3.712038 4.569597 6.816141 45 H 7.950360 6.657769 7.495642 9.291916 11.200516 46 H 5.623822 5.094799 4.210694 5.939508 9.435435 47 H 9.705749 8.494651 8.828934 10.721154 13.289279 48 H 7.925056 7.345182 6.299348 8.004459 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047915 0.000000 43 H 10.461526 7.598365 0.000000 44 H 5.549819 4.165655 9.358835 0.000000 45 H 11.635812 9.355305 2.296806 10.330708 0.000000 46 H 8.422884 7.817694 4.765054 7.319311 4.294303 47 H 13.173611 11.225865 4.717130 11.490020 2.455647 48 H 10.456965 10.003112 6.316384 8.897125 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187781868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766452222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000393 -0.000002924 -0.000001941 2 9 0.000000294 -0.000002010 -0.000000226 3 9 -0.000000244 0.000001710 0.000000234 4 8 -0.000000228 0.000001297 0.000000560 5 7 0.000000184 -0.000000950 0.000002847 6 7 -0.000000074 -0.000000438 -0.000001252 7 7 0.000000129 0.000000810 0.000003404 8 7 0.000000343 -0.000001048 0.000004566 9 7 -0.000000394 0.000001835 -0.000000250 10 6 -0.000000012 0.000000127 0.000000066 11 6 0.000000037 -0.000000273 -0.000001506 12 6 0.000000349 -0.000001297 0.000001167 13 6 -0.000000027 0.000000577 0.000000102 14 6 -0.000000186 0.000001038 -0.000002698 15 6 0.000000260 -0.000001024 -0.000001753 16 6 0.000000085 -0.000000459 -0.000000163 17 6 -0.000000360 0.000002040 0.000000331 18 6 0.000000191 -0.000001204 -0.000001451 19 6 -0.000000117 -0.000000151 -0.000000177 20 6 -0.000000362 0.000002396 0.000000493 21 6 -0.000000155 -0.000001201 0.000003489 22 6 0.000000441 -0.000002967 -0.000001863 23 6 -0.000000136 0.000001306 0.000000286 24 6 0.000000079 -0.000000719 -0.000001290 25 6 -0.000000079 0.000000602 0.000005059 26 6 0.000000260 -0.000001476 -0.000001688 27 6 -0.000000107 0.000000817 -0.000000672 28 6 0.000000018 -0.000000784 -0.000001484 29 6 -0.000000128 0.000001336 -0.000000268 30 6 -0.000000068 0.000000630 -0.000000743 31 6 -0.000000160 0.000001147 -0.000000457 32 1 0.000000191 -0.000001253 -0.000001853 33 1 0.000000297 -0.000001283 0.000001423 34 1 0.000000281 -0.000002230 0.000000912 35 1 -0.000000328 0.000001870 -0.000002347 36 1 -0.000000277 0.000001490 -0.000002685 37 1 -0.000000132 0.000000602 -0.000003873 38 1 -0.000000248 0.000001632 0.000001661 39 1 -0.000000405 0.000002887 0.000000609 40 1 0.000000182 -0.000001037 -0.000000269 41 1 -0.000000539 0.000003600 0.000000704 42 1 0.000000359 -0.000002577 0.000003174 43 1 0.000000569 -0.000003734 -0.000001933 44 1 -0.000000106 0.000001360 0.000005687 45 1 0.000000366 -0.000002592 -0.000002066 46 1 -0.000000233 0.000001408 -0.000000347 47 1 0.000000199 -0.000001467 -0.000001641 48 1 -0.000000401 0.000002582 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005687 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000122 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 4.09D-12 DEPred=-2.76D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00079 0.00300 0.00412 0.00539 0.00776 Eigenvalues --- 0.00976 0.01010 0.01209 0.01500 0.01537 Eigenvalues --- 0.01745 0.01882 0.01999 0.02101 0.02115 Eigenvalues --- 0.02153 0.02171 0.02192 0.02198 0.02210 Eigenvalues --- 0.02213 0.02218 0.02244 0.02251 0.02272 Eigenvalues --- 0.02277 0.02285 0.02318 0.02378 0.02479 Eigenvalues --- 0.02533 0.02779 0.03327 0.03797 0.04041 Eigenvalues --- 0.05037 0.05255 0.05333 0.05567 0.05621 Eigenvalues --- 0.05698 0.06023 0.06437 0.06749 0.07334 Eigenvalues --- 0.07914 0.08537 0.08604 0.09344 0.12509 Eigenvalues --- 0.14548 0.15275 0.15423 0.15934 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16114 0.16190 0.16384 0.17182 Eigenvalues --- 0.17719 0.19491 0.21046 0.22005 0.22187 Eigenvalues --- 0.22818 0.23224 0.23299 0.24060 0.24162 Eigenvalues --- 0.24325 0.24808 0.24920 0.25081 0.25195 Eigenvalues --- 0.25778 0.25976 0.26410 0.26875 0.27521 Eigenvalues --- 0.28898 0.29317 0.29853 0.30995 0.32282 Eigenvalues --- 0.32704 0.32874 0.33828 0.34515 0.34545 Eigenvalues --- 0.34632 0.34680 0.34870 0.34991 0.35149 Eigenvalues --- 0.35486 0.35496 0.35510 0.35643 0.35702 Eigenvalues --- 0.35727 0.35824 0.36028 0.36079 0.36360 Eigenvalues --- 0.36482 0.40361 0.41674 0.42160 0.42718 Eigenvalues --- 0.43139 0.43507 0.44715 0.46028 0.46500 Eigenvalues --- 0.46751 0.46918 0.47574 0.47782 0.47925 Eigenvalues --- 0.48294 0.49059 0.49764 0.50260 0.52125 Eigenvalues --- 0.52504 0.53518 0.55065 0.56451 0.61298 Eigenvalues --- 0.64162 0.65889 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.12895354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90536832D-04 Quartic linear search produced a step of -0.51609. Iteration 1 RMS(Cart)= 0.00008389 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 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92710 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-6.172008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760030 -1.707125 2.595500 2 9 0 -3.549901 -0.986281 1.770190 3 9 0 -6.992746 -0.953877 -1.394675 4 8 0 -0.814911 0.232485 -1.269227 5 7 0 -2.113606 2.018065 0.699688 6 7 0 1.554235 -1.055099 0.250565 7 7 0 -1.845318 2.724874 -0.422784 8 7 0 -3.653213 3.571459 0.626147 9 7 0 8.627953 0.999013 -1.668077 10 6 0 -1.513034 -0.224068 -0.137179 11 6 0 -0.879501 -1.583720 0.285830 12 6 0 -1.361788 0.816067 1.000587 13 6 0 -2.998519 -0.432737 -0.467584 14 6 0 -0.817885 -2.562552 -0.891239 15 6 0 0.487905 -1.412411 0.896613 16 6 0 -3.943216 -0.798725 0.489558 17 6 0 -3.470746 -0.253366 -1.767728 18 6 0 2.656778 -0.986628 1.076191 19 6 0 -5.286722 -0.979868 0.211883 20 6 0 -4.810266 -0.424914 -2.099529 21 6 0 -3.197468 2.528929 1.301423 22 6 0 2.414557 -1.304191 2.384047 23 6 0 -5.696316 -0.785215 -1.097854 24 6 0 3.951397 -0.574441 0.500167 25 6 0 -2.795514 3.643949 -0.420627 26 6 0 5.149776 -0.724706 1.208902 27 6 0 3.986554 -0.017770 -0.784071 28 6 0 6.354412 -0.319719 0.657039 29 6 0 5.185983 0.388700 -1.347145 30 6 0 6.375616 0.240338 -0.625630 31 6 0 7.621261 0.659703 -1.202528 32 1 0 -1.532485 -2.000875 1.057428 33 1 0 -0.306860 1.078858 1.099842 34 1 0 -1.726897 0.428156 1.950443 35 1 0 -0.157113 -2.177642 -1.668663 36 1 0 -1.813182 -2.713638 -1.315841 37 1 0 -0.436474 -3.528707 -0.552681 38 1 0 -1.008385 1.180257 -1.368687 39 1 0 -2.756879 0.021777 -2.534261 40 1 0 -5.984100 -1.260596 0.990665 41 1 0 -5.164538 -0.283264 -3.113205 42 1 0 -3.605878 2.119130 2.213783 43 1 0 3.099156 -1.311046 3.219131 44 1 0 -2.864392 4.390487 -1.198520 45 1 0 5.150966 -1.172674 2.196388 46 1 0 3.059663 0.093723 -1.334014 47 1 0 7.278011 -0.440747 1.211428 48 1 0 5.205199 0.821450 -2.340915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447050 0.000000 3 F 8.751823 4.676602 0.000000 4 O 4.602025 4.266570 6.291966 0.000000 5 N 5.072369 3.497858 6.084801 2.958298 0.000000 6 N 2.560199 5.325992 8.704478 3.095236 4.806152 7 N 5.961584 4.635451 6.401078 2.826695 1.353329 8 N 7.156711 4.700266 5.976191 4.774636 2.188340 9 N 9.349091 12.808716 15.744674 9.482316 11.046532 10 C 3.851468 2.892724 5.669318 1.406183 2.467426 11 C 2.835113 3.113084 6.371229 2.391856 3.829771 12 C 3.662288 2.937446 6.370061 2.406594 1.449334 13 C 5.013306 2.370246 4.133392 2.419359 2.855175 14 C 3.921596 4.126953 6.400796 2.820481 5.019162 15 C 1.745602 4.153144 7.837116 3.015605 4.309850 16 C 5.232658 1.352736 3.588041 3.734034 3.365403 17 C 6.249051 3.613903 3.610313 2.745545 3.617923 18 C 2.534772 6.245358 9.960901 4.363466 5.650353 19 C 6.540164 2.333433 2.343549 4.864215 4.392519 20 C 7.396997 4.108331 2.353686 4.133333 4.590832 21 C 5.939745 3.563797 5.814036 4.190283 1.340830 22 C 1.715963 6.004386 10.143905 5.112460 5.863336 23 C 7.495010 3.587924 1.340627 4.989308 4.891354 24 C 3.982238 7.619189 11.113445 5.147774 6.598876 25 C 7.097387 5.177626 6.301232 4.034972 2.088924 26 C 4.707194 8.721688 12.420627 6.529535 7.780669 27 C 4.968488 8.016259 11.036039 4.832398 6.599857 28 C 6.081088 9.988935 13.518813 7.444099 8.784894 29 C 6.286970 9.376781 12.252600 6.003432 7.754247 30 C 6.760406 10.283989 13.443610 7.219276 8.774033 31 C 8.191665 11.676522 14.704072 8.447245 10.011553 32 H 2.776253 2.367995 6.076468 3.303957 4.076464 33 H 3.337207 3.902752 7.419952 2.566505 2.075226 34 H 3.340708 2.314404 6.389757 3.352057 2.059549 35 H 4.386984 4.975547 6.949716 2.530012 5.200087 36 H 4.788849 3.939993 5.470910 3.111006 5.151856 37 H 3.828946 4.642531 7.093899 3.847496 5.928565 38 H 5.213352 4.583202 6.353564 0.972417 2.490303 39 H 6.455401 4.491477 4.493676 2.327220 3.854529 40 H 6.946810 2.570648 2.607928 5.835830 5.080847 41 H 8.349682 5.191227 2.597193 4.752421 5.398375 42 H 5.817825 3.137432 5.825393 4.845646 2.128280 43 H 2.453019 6.812845 11.102308 6.152053 6.678582 44 H 8.044370 6.180032 6.756035 4.636200 3.129738 45 H 4.441312 8.713293 12.665439 7.041069 8.074338 46 H 4.896167 7.381655 10.107031 3.877599 5.882325 47 H 6.782584 10.856035 14.515838 8.491305 9.721630 48 H 7.107842 9.839758 12.362726 6.143054 8.015114 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611706 10.687318 12.755704 0.000000 10 C 3.201420 2.981315 4.423693 10.328562 0.000000 11 C 2.490734 4.472015 5.863886 10.043902 1.558510 12 C 3.544994 2.429677 3.603196 10.341671 1.548957 13 C 4.650875 3.361902 4.202197 11.775651 1.536027 14 C 3.033658 5.406657 6.925867 10.124825 2.553497 15 C 1.296961 4.929692 6.485443 8.868652 2.546496 16 C 5.508612 4.201106 4.381925 12.881054 2.574649 17 C 5.474186 3.649768 4.515885 12.163754 2.547977 18 C 1.379111 6.024204 7.797094 6.865036 4.409205 19 C 6.841480 5.096193 4.853302 14.179859 3.864428 20 C 6.813732 4.639349 4.973840 13.520335 3.842252 21 C 6.043859 2.199907 1.323091 12.288171 3.533537 22 C 2.313860 6.500631 7.979976 7.767287 4.790534 23 C 7.379807 5.254201 5.111463 14.446221 4.328699 24 C 2.457585 6.733441 8.662244 5.389547 5.512620 25 C 6.438312 1.321959 1.355227 11.791837 4.084930 26 C 3.735705 7.968271 9.812710 4.831763 6.815835 27 C 2.839489 6.454716 8.557881 4.833001 5.541344 28 C 4.873162 8.813122 10.737541 3.509161 7.908010 29 C 4.222183 7.466683 9.599752 3.510362 6.834934 30 C 5.068687 8.590565 10.641462 2.595247 7.917389 31 C 6.469994 9.720547 11.787118 1.159870 9.238579 32 H 3.327665 4.962015 5.977826 10.939022 2.141146 33 H 2.956133 2.719303 4.199467 9.354071 2.163952 34 H 3.981892 3.304715 3.917245 10.983738 2.197567 35 H 2.805753 5.332628 7.109222 9.341762 2.828501 36 H 4.067416 5.511442 6.830774 11.087162 2.770793 37 H 3.275189 6.411630 7.883490 10.193537 3.500324 38 H 3.766405 1.995252 4.085625 9.642691 1.934790 39 H 5.244103 3.549087 4.836511 11.459480 2.711752 40 H 7.577365 5.917036 5.377235 15.022877 4.726188 41 H 7.553316 5.225369 5.579045 13.927147 4.711021 42 H 6.368416 3.227690 2.152229 12.883716 3.923977 43 H 3.356289 7.348470 8.726793 7.732320 5.806774 44 H 7.160902 2.101082 2.149990 11.991521 4.924097 45 H 4.091031 8.426086 10.123539 5.633804 7.124204 46 H 2.469210 5.640224 7.810223 5.651283 4.737400 47 H 5.836292 9.794229 11.658989 3.490961 8.896524 48 H 4.854559 7.550632 9.738453 3.492777 7.147322 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526387 2.528622 0.000000 14 C 1.532123 3.910230 3.077460 0.000000 15 C 1.507383 2.897980 3.869877 2.494860 0.000000 16 C 3.169238 3.087471 1.393743 3.845176 4.491897 17 C 3.563915 3.640736 1.394828 3.624672 4.910501 18 C 3.672391 4.405030 5.888329 4.292737 2.217554 19 C 4.449011 4.387773 2.448857 4.867471 5.831147 20 C 4.741696 4.800287 2.438387 4.687064 6.166250 21 C 4.828900 2.528659 3.455493 6.032690 5.411100 22 C 3.915542 4.546453 6.180018 4.770707 2.436423 23 C 5.074829 5.075006 2.792774 5.196220 6.528083 24 C 4.939855 5.514877 7.018402 5.351135 3.585406 25 C 5.612371 3.474527 4.082007 6.530937 6.171121 26 C 6.159721 6.694613 8.324096 6.587963 4.722659 27 C 5.222584 5.699565 7.004542 5.437834 4.124350 28 C 7.352890 7.806905 9.420980 7.672633 5.972208 29 C 6.583855 6.969060 8.272513 6.705533 5.509118 30 C 7.536224 7.927386 9.399596 7.724842 6.301899 31 C 8.916900 9.250585 10.701088 9.038750 7.719119 32 H 1.093512 2.822682 2.633244 2.150217 2.110481 33 H 2.842508 1.091688 3.462192 4.181556 2.622856 34 H 2.745298 1.089040 2.864440 4.224428 3.066528 35 H 2.166711 4.187892 3.544133 1.090488 2.753592 36 H 2.171135 4.245988 2.706857 1.092580 3.447194 37 H 2.163874 4.705945 4.019497 1.092498 2.726471 38 H 3.223911 2.423012 2.715579 3.777944 3.753984 39 H 3.749011 3.882310 2.129819 3.624634 4.935222 40 H 5.163150 5.067386 3.424256 5.650347 6.474468 41 H 5.621936 5.709004 3.422468 5.387548 7.021661 42 H 4.986103 2.864570 3.751084 6.271539 5.564691 43 H 4.950587 5.417247 7.179480 5.814174 3.496140 44 H 6.467939 4.457619 4.880138 7.254472 7.021474 45 H 6.339222 6.913826 8.605717 6.862389 4.846754 46 H 4.577633 5.051868 6.142429 4.720935 3.722643 47 H 8.289036 8.733278 10.412791 8.629414 6.866496 48 H 7.050405 7.368241 8.507840 7.059077 6.142034 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.795005 0.000000 19 C 1.383808 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133724 2.424378 0.000000 21 C 3.505502 4.151569 6.832427 4.226551 4.784640 22 C 6.653260 7.278617 1.367481 8.008320 8.548313 23 C 2.365040 2.384272 8.633725 1.386026 1.385010 24 C 7.897806 7.767538 1.475717 9.251504 9.140434 25 C 4.677928 4.178478 7.308228 5.290167 4.840824 26 C 9.121702 9.132136 2.510231 10.487119 10.499431 27 C 8.069280 7.525584 2.483458 9.376098 8.903945 28 C 10.310123 10.120159 3.780602 11.668331 11.500425 29 C 9.387531 8.690691 3.763106 10.676193 10.057487 30 C 10.430800 9.924665 4.269824 11.755869 11.302163 31 C 11.778255 11.143867 5.705178 13.088345 12.510950 32 H 2.753047 3.846056 4.310333 3.981419 4.816003 33 H 4.137735 4.473025 3.612470 5.461305 5.725205 34 H 2.924294 4.162965 4.688554 4.204459 5.161121 35 H 4.570986 3.833122 4.107398 5.593211 4.990946 36 H 3.385764 3.000777 5.355830 4.171975 3.851615 37 H 4.564681 4.627203 4.322452 5.532274 5.581786 38 H 3.997834 2.877105 4.909810 5.046634 4.191063 39 H 3.350239 1.082997 6.584825 3.865838 2.145908 40 H 2.151659 3.865253 8.645642 1.082425 3.409626 41 H 3.838910 2.163361 8.900490 3.399470 1.083103 42 H 3.405969 4.636747 7.082422 4.054211 5.150472 43 H 7.570208 8.315711 2.212044 8.914941 9.572478 44 H 5.562499 4.717736 8.035607 6.057857 5.271274 45 H 9.260522 9.533796 2.740517 10.626419 10.873831 46 H 7.291241 6.553993 2.671808 8.555965 7.924064 47 H 11.250119 11.155548 4.655327 12.615952 12.533520 48 H 9.712365 8.761039 4.630357 10.947234 10.095604 21 22 23 24 25 21 C 0.000000 22 C 6.881839 0.000000 23 C 4.794196 8.841902 0.000000 24 C 7.834487 2.538388 9.781434 0.000000 25 C 2.090525 7.713309 5.337675 8.010212 0.000000 26 C 8.959419 3.032852 11.088846 1.400356 9.212392 27 C 7.902223 3.763379 9.718302 1.400137 7.716005 28 C 9.988415 4.412957 12.186729 2.421563 10.029615 29 C 9.048632 4.946562 10.948271 2.421653 8.669451 30 C 10.029711 5.209002 12.124614 2.794301 9.784488 31 C 11.260935 6.620435 13.396140 4.229678 10.863991 32 H 4.832269 4.221899 4.843610 5.693700 5.970254 33 H 3.240209 3.838518 6.111535 4.607143 3.883931 34 H 2.645194 4.510065 5.149822 5.945716 4.135848 35 H 6.341686 4.878613 5.739987 4.914665 6.512271 36 H 6.020866 5.792192 4.341090 6.411273 6.495021 37 H 6.910553 4.658457 5.957340 5.393477 7.551788 38 H 3.706816 5.654381 5.090493 5.583101 3.187856 39 H 4.603520 7.258905 3.369686 7.386759 4.193933 40 H 4.714062 8.513569 2.161184 9.971233 6.017755 41 H 5.591666 9.418320 2.143918 9.810276 5.318387 42 H 1.080340 6.927753 4.875662 8.203915 3.149901 43 H 7.620399 1.079855 9.811889 2.943071 8.517450 44 H 3.134653 8.551693 5.900662 8.601804 1.080361 45 H 9.176011 2.745988 11.343089 2.161947 9.653765 46 H 7.213005 4.024214 8.803151 2.146125 6.908073 47 H 10.888651 5.076785 13.182738 3.404427 10.992009 48 H 9.315950 5.884836 11.089165 3.404744 8.698587 26 27 28 29 30 26 C 0.000000 27 C 2.413459 0.000000 28 C 1.385537 2.788318 0.000000 29 C 2.788254 1.385966 2.425662 0.000000 30 C 2.408215 2.408182 1.399769 1.399221 0.000000 31 C 3.720190 3.720910 2.454009 2.454574 1.435378 32 H 6.804717 6.146838 8.074016 7.525281 8.390100 33 H 5.748010 4.815094 6.820897 6.052718 6.952399 34 H 7.011962 6.349799 8.218258 7.659214 8.504243 35 H 6.209225 4.755789 7.159659 5.936174 7.043514 36 H 7.668961 6.417743 8.736858 7.655965 8.732627 37 H 6.493981 5.651849 7.607703 6.898498 7.785601 38 H 6.942319 5.169764 7.782304 6.244776 7.480578 39 H 8.779733 6.966967 9.660054 8.039461 9.332369 40 H 11.148901 10.203344 12.378829 11.530667 12.554990 41 H 11.191986 9.446578 12.120324 10.521587 11.816824 42 H 9.260598 8.437920 10.372020 9.642169 10.546200 43 H 2.930846 4.299495 4.259546 5.300459 5.284332 44 H 9.807537 8.157203 10.517389 8.991381 10.145426 45 H 1.084345 3.401881 2.131996 3.872433 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407471 2.157076 48 H 3.872322 2.147825 3.407446 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266299 3.314922 0.000000 34 H 9.868277 2.595278 1.778606 0.000000 35 H 8.292822 3.058508 4.276896 4.727827 0.000000 36 H 10.020029 2.493838 4.742105 4.532872 1.776047 37 H 9.104513 2.475472 4.896661 4.856706 1.774496 38 H 8.646928 4.034887 2.568278 3.478296 3.477087 39 H 10.482664 4.300057 4.508516 4.619370 3.513615 40 H 13.914146 4.513241 6.141336 4.679405 6.470454 41 H 12.962118 5.791043 6.572836 6.161496 5.545239 42 H 11.825809 4.755056 3.634081 2.541517 6.740150 43 H 6.624526 5.157608 4.669472 5.284428 5.936734 44 H 11.129586 6.907444 4.773921 5.187478 7.119741 45 H 4.583948 6.830203 6.004971 7.065986 6.642611 46 H 4.598455 5.585173 4.269382 5.814694 3.952055 47 H 2.675069 8.948885 7.736402 9.076866 8.160440 48 H 2.675714 8.056714 6.502912 8.162377 6.180684 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813241 0.000000 39 H 3.139683 4.681547 2.399557 0.000000 40 H 4.982755 6.188893 6.023457 4.948185 0.000000 41 H 4.513183 6.280428 4.739076 2.495004 4.297512 42 H 6.247211 7.042479 4.523554 5.259620 4.309814 43 H 6.831127 5.625412 6.642782 8.316915 9.352761 44 H 7.182437 8.308161 3.712048 4.569616 6.816146 45 H 7.950452 6.657910 7.495575 9.291920 11.200500 46 H 5.623720 5.094650 4.210792 5.939523 9.435463 47 H 9.705818 8.494754 8.828873 10.721154 13.289261 48 H 7.924979 7.345074 6.299412 8.004470 11.858952 41 42 43 44 45 41 H 0.000000 42 H 6.047951 0.000000 43 H 10.461522 7.598310 0.000000 44 H 5.549832 4.165654 9.358794 0.000000 45 H 11.635826 9.355138 2.296754 10.330543 0.000000 46 H 8.422893 7.817837 4.765088 7.319492 4.294304 47 H 13.173620 11.225717 4.717109 11.489865 2.455642 48 H 10.456972 10.003216 6.316413 8.897268 4.956470 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479266 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627752 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4184008635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3762679949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2225 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3470 3240. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000767 -0.000003134 -0.000001718 2 9 0.000000397 -0.000002000 -0.000000522 3 9 0.000000193 0.000001658 0.000000398 4 8 -0.000000030 0.000001354 0.000000738 5 7 0.000001134 -0.000001283 0.000002764 6 7 0.000000125 -0.000000080 -0.000001925 7 7 -0.000000285 0.000000779 0.000004364 8 7 -0.000000335 -0.000000415 0.000004859 9 7 0.000000071 0.000001844 -0.000000384 10 6 -0.000000180 0.000000461 -0.000000224 11 6 -0.000000019 -0.000000632 -0.000001580 12 6 -0.000000029 -0.000000946 0.000001809 13 6 0.000000217 0.000000497 0.000000311 14 6 -0.000000103 0.000001110 -0.000002531 15 6 0.000000005 -0.000001014 -0.000001528 16 6 -0.000000567 -0.000000581 -0.000000341 17 6 -0.000000219 0.000001808 0.000000494 18 6 0.000000013 -0.000001686 -0.000001709 19 6 0.000000843 -0.000000252 0.000000496 20 6 -0.000000347 0.000002543 0.000000487 21 6 0.000000069 -0.000001430 0.000003418 22 6 0.000000149 -0.000002610 -0.000001645 23 6 -0.000000981 0.000001310 -0.000000238 24 6 0.000000092 -0.000000439 -0.000001152 25 6 0.000000034 0.000000566 0.000004048 26 6 0.000000204 -0.000001741 -0.000001333 27 6 -0.000000092 0.000000793 -0.000000565 28 6 0.000000576 -0.000000899 -0.000001212 29 6 -0.000000498 0.000001695 -0.000000808 30 6 -0.000000162 0.000000515 -0.000000613 31 6 -0.000000590 0.000001097 -0.000000372 32 1 -0.000000002 -0.000001008 -0.000002052 33 1 0.000000133 -0.000001374 0.000001341 34 1 0.000000524 -0.000002224 0.000000879 35 1 -0.000000289 0.000001890 -0.000002470 36 1 -0.000000193 0.000001532 -0.000002648 37 1 -0.000000172 0.000000644 -0.000003768 38 1 -0.000000442 0.000001316 0.000001565 39 1 -0.000000500 0.000002950 0.000000560 40 1 -0.000000012 -0.000001060 -0.000000375 41 1 -0.000000526 0.000003594 0.000000618 42 1 0.000000689 -0.000002698 0.000003109 43 1 0.000000499 -0.000003775 -0.000001906 44 1 -0.000000102 0.000001437 0.000005599 45 1 0.000000394 -0.000002581 -0.000002356 46 1 -0.000000242 0.000001476 -0.000000318 47 1 0.000000174 -0.000001547 -0.000001740 48 1 -0.000000387 0.000002545 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000001566 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 0.000000168 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 55 63 135 DE= 1.08D-10 DEPred=-6.17D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.70701448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36790 0.63210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92710 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93239 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89947 0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91873 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 -0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 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0.00000 -0.00000 -0.75446 D7 1.35950 0.00000 -0.00000 0.00000 -0.00000 1.35950 D8 3.03703 -0.00000 -0.00002 -0.00001 -0.00003 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02911 -0.00000 -0.00001 -0.00002 -0.00003 -1.02914 D11 1.05641 -0.00000 -0.00001 -0.00002 -0.00003 1.05637 D12 3.12033 -0.00000 -0.00001 -0.00002 -0.00003 3.12030 D13 1.97107 -0.00000 -0.00003 -0.00004 -0.00007 1.97100 D14 -2.22661 -0.00000 -0.00003 -0.00004 -0.00007 -2.22667 D15 -0.16268 -0.00000 -0.00003 -0.00004 -0.00007 -0.16275 D16 -0.01651 0.00000 -0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02848 0.00000 0.00002 0.00001 0.00003 -3.02845 D19 0.11913 0.00000 0.00002 0.00002 0.00003 0.11917 D20 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D21 -3.13916 0.00000 0.00001 -0.00000 0.00001 -3.13915 D22 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 D23 -3.12649 -0.00000 -0.00000 0.00001 0.00001 -3.12648 D24 -0.00106 0.00000 0.00000 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0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 0.00000 0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12317 0.00000 0.00001 0.00000 0.00001 -3.12316 D87 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D88 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D89 -2.92768 0.00000 0.00008 -0.00001 0.00008 -2.92760 D90 0.21560 0.00000 0.00008 -0.00000 0.00008 0.21568 D91 0.22884 0.00000 0.00009 0.00000 0.00009 0.22892 D92 -2.91107 0.00000 0.00008 0.00000 0.00009 -2.91098 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 0.00001 0.00000 -3.13036 D102 0.02467 -0.00000 0.00000 0.00000 0.00001 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11860 0.00000 0.00001 -0.00000 0.00001 -3.11860 D105 3.13244 0.00000 0.00000 -0.00001 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13631 -0.00000 -0.00000 0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 -0.00001 0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14113 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D123 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.876602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707130 2.595521 2 9 0 -3.549914 -0.986243 1.770201 3 9 0 -6.992731 -0.953876 -1.394693 4 8 0 -0.814896 0.232473 -1.269209 5 7 0 -2.113595 2.018074 0.699681 6 7 0 1.554230 -1.055101 0.250580 7 7 0 -1.845275 2.724890 -0.422778 8 7 0 -3.653240 3.571429 0.626069 9 7 0 8.627928 0.999050 -1.668092 10 6 0 -1.513028 -0.224067 -0.137162 11 6 0 -0.879505 -1.583718 0.285862 12 6 0 -1.361783 0.816077 1.000597 13 6 0 -2.998511 -0.432734 -0.467576 14 6 0 -0.817895 -2.562565 -0.891195 15 6 0 0.487906 -1.412411 0.896637 16 6 0 -3.943218 -0.798706 0.489562 17 6 0 -3.470727 -0.253381 -1.767726 18 6 0 2.656780 -0.986637 1.076197 19 6 0 -5.286722 -0.979848 0.211880 20 6 0 -4.810245 -0.424930 -2.099537 21 6 0 -3.197500 2.528909 1.301365 22 6 0 2.414570 -1.304202 2.384054 23 6 0 -5.696304 -0.785213 -1.097864 24 6 0 3.951395 -0.574444 0.500166 25 6 0 -2.795494 3.643941 -0.420665 26 6 0 5.149790 -0.724799 1.208855 27 6 0 3.986528 -0.017676 -0.784030 28 6 0 6.354420 -0.319801 0.656987 29 6 0 5.185951 0.388805 -1.347109 30 6 0 6.375600 0.240355 -0.625639 31 6 0 7.621240 0.659730 -1.202541 32 1 0 -1.532490 -2.000859 1.057466 33 1 0 -0.306855 1.078863 1.099854 34 1 0 -1.726898 0.428175 1.950455 35 1 0 -0.157126 -2.177667 -1.668628 36 1 0 -1.813194 -2.713657 -1.315790 37 1 0 -0.436483 -3.528717 -0.552626 38 1 0 -1.008367 1.180244 -1.368680 39 1 0 -2.756853 0.021748 -2.534258 40 1 0 -5.984108 -1.260562 0.990659 41 1 0 -5.164506 -0.283293 -3.113218 42 1 0 -3.605940 2.119097 2.213705 43 1 0 3.099176 -1.311055 3.219132 44 1 0 -2.864353 4.390480 -1.198559 45 1 0 5.150995 -1.172847 2.196304 46 1 0 3.059623 0.093884 -1.333936 47 1 0 7.278033 -0.440899 1.211338 48 1 0 5.205149 0.821632 -2.340846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447085 0.000000 3 F 8.751841 4.676601 0.000000 4 O 4.602025 4.266569 6.291965 0.000000 5 N 5.072391 3.497849 6.084806 2.958296 0.000000 6 N 2.560200 5.326000 8.704466 3.095216 4.806146 7 N 5.961595 4.635457 6.401113 2.826706 1.353329 8 N 7.156745 4.700222 5.976125 4.774610 2.188342 9 N 9.349087 12.808712 15.744640 9.482282 11.046496 10 C 3.851478 2.892724 5.669317 1.406182 2.467424 11 C 2.835114 3.113089 6.371225 2.391855 3.829769 12 C 3.662309 2.937442 6.370065 2.406595 1.449334 13 C 5.013321 2.370246 4.133392 2.419358 2.855175 14 C 3.921587 4.126953 6.400781 2.820487 5.019161 15 C 1.745602 4.153158 7.837115 3.015597 4.309852 16 C 5.232683 1.352736 3.588040 3.734034 3.365400 17 C 6.249059 3.613902 3.610313 2.745544 3.617930 18 C 2.534772 6.245373 9.960896 4.363449 5.650356 19 C 6.540188 2.333433 2.343548 4.864214 4.392519 20 C 7.397007 4.108331 2.353686 4.133332 4.590840 21 C 5.939783 3.563748 5.813975 4.190259 1.340830 22 C 1.715963 6.004414 10.143914 5.112451 5.863353 23 C 7.495028 3.587925 1.340626 4.989308 4.891359 24 C 3.982237 7.619199 11.113431 5.147750 6.598867 25 C 7.097408 5.177611 6.301227 4.034961 2.088925 26 C 4.707196 8.721715 12.420619 6.529521 7.780705 27 C 4.968483 8.016244 11.036010 4.832353 6.599786 28 C 6.081089 9.988955 13.518798 7.444080 8.784916 29 C 6.286965 9.376764 12.252565 6.003388 7.754175 30 C 6.760403 10.283989 13.443583 7.219243 8.774006 31 C 8.191661 11.676519 14.704040 8.447211 10.011521 32 H 2.776257 2.368002 6.076470 3.303957 4.076458 33 H 3.337223 3.902750 7.419955 2.566504 2.075226 34 H 3.340737 2.314402 6.389764 3.352057 2.059550 35 H 4.386977 4.975544 6.949691 2.530014 5.200086 36 H 4.788842 3.939987 5.470892 3.111021 5.151858 37 H 3.828927 4.642537 7.093890 3.847498 5.928563 38 H 5.213357 4.583198 6.353563 0.972417 2.490302 39 H 6.455403 4.491477 4.493675 2.327220 3.854538 40 H 6.946840 2.570650 2.607926 5.835830 5.080845 41 H 8.349689 5.191227 2.597194 4.752420 5.398384 42 H 5.817871 3.137352 5.825295 4.845614 2.128279 43 H 2.453020 6.812878 11.102323 6.152044 6.678601 44 H 8.044386 6.180023 6.756043 4.636193 3.129739 45 H 4.441317 8.713335 12.665438 7.041063 8.074412 46 H 4.896157 7.381621 10.106994 3.877537 5.882201 47 H 6.782587 10.856065 14.515828 8.491292 9.721677 48 H 7.107835 9.839728 12.362683 6.143000 8.015004 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611705 10.687250 12.755682 0.000000 10 C 3.201411 2.981327 4.423666 10.328541 0.000000 11 C 2.490732 4.472023 5.863863 10.043899 1.558510 12 C 3.544992 2.429676 3.603195 10.341650 1.548958 13 C 4.650865 3.361927 4.202148 11.775625 1.536026 14 C 3.033657 5.406672 6.925833 10.124834 2.553497 15 C 1.296961 4.929690 6.485442 8.868650 2.546495 16 C 5.508611 4.201126 4.381871 12.881038 2.574649 17 C 5.474167 3.649806 4.515832 12.163716 2.547977 18 C 1.379111 6.024189 7.797110 6.865034 4.409200 19 C 6.841475 5.096218 4.853240 14.179839 3.864428 20 C 6.813714 4.639389 4.973778 13.520294 3.842252 21 C 6.043858 2.199907 1.323091 12.288161 3.533509 22 C 2.313861 6.500629 7.980014 7.767283 4.790538 23 C 7.379796 5.254235 5.111397 14.446190 4.328699 24 C 2.457585 6.733410 8.662251 5.389545 5.512609 25 C 6.438297 1.321959 1.355227 11.791781 4.084921 26 C 3.735698 7.968281 9.812775 4.831762 6.815837 27 C 2.839496 6.454618 8.557810 4.833001 5.541312 28 C 4.873157 8.813117 10.737592 3.509160 7.908007 29 C 4.222187 7.466580 9.599678 3.510362 6.834903 30 C 5.068686 8.590509 10.641450 2.595248 7.917370 31 C 6.469993 9.720484 11.787099 1.159870 9.238559 32 H 3.327667 4.962021 5.977798 10.939023 2.141145 33 H 2.956131 2.719291 4.199482 9.354050 2.163952 34 H 3.981895 3.304716 3.917248 10.983725 2.197568 35 H 2.805753 5.332640 7.109188 9.341773 2.828499 36 H 4.067415 5.511469 6.830732 11.087171 2.770798 37 H 3.275187 6.411642 7.883459 10.193551 3.500324 38 H 3.766387 1.995263 4.085602 9.642648 1.934789 39 H 5.244079 3.549127 4.836467 11.459434 2.711752 40 H 7.577366 5.917057 5.377174 15.022863 4.726189 41 H 7.553294 5.225412 5.578986 13.927098 4.711021 42 H 6.368419 3.227688 2.152230 12.883726 3.923937 43 H 3.356289 7.348466 8.726841 7.732312 5.806779 44 H 7.160882 2.101082 2.149990 11.991446 4.924092 45 H 4.091018 8.426134 10.123653 5.633805 7.124216 46 H 2.469224 5.640073 7.810088 5.651284 4.737351 47 H 5.836285 9.794248 11.659075 3.490958 8.896528 48 H 4.854567 7.550487 9.738328 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869877 2.494857 0.000000 16 C 3.169240 3.087472 1.393743 3.845170 4.491904 17 C 3.563910 3.640742 1.394828 3.624659 4.910494 18 C 3.672389 4.405036 5.888324 4.292732 2.217553 19 C 4.449011 4.387775 2.448857 4.867461 5.831151 20 C 4.741691 4.800293 2.438388 4.687049 6.166245 21 C 4.828877 2.528658 3.455442 6.032657 5.411102 22 C 3.915542 4.546469 6.180025 4.770699 2.436423 23 C 5.074827 5.075011 2.792775 5.196207 6.528082 24 C 4.939853 5.514874 7.018390 5.351134 3.585406 25 C 5.612363 3.474526 4.081997 6.530928 6.171118 26 C 6.159712 6.694644 8.324094 6.587933 4.722654 27 C 5.222588 5.699514 7.004512 5.437869 4.124352 28 C 7.352883 7.806925 9.420972 7.672611 5.972204 29 C 6.583858 6.969010 8.272480 6.705566 5.509120 30 C 7.536221 7.927370 9.399574 7.724847 6.301897 31 C 8.916897 9.250565 10.701064 9.038757 7.719117 32 H 1.093512 2.822676 2.633246 2.150218 2.110483 33 H 2.842508 1.091687 3.462193 4.181560 2.622859 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187894 3.544120 1.090488 2.753591 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019494 1.092498 2.726464 38 H 3.223911 2.423013 2.715578 3.777949 3.753978 39 H 3.749005 3.882316 2.129819 3.624623 4.935212 40 H 5.163153 5.067387 3.424257 5.650340 6.474478 41 H 5.621930 5.709010 3.422468 5.387532 7.021653 42 H 4.986068 2.864566 3.751011 6.271488 5.564692 43 H 4.950588 5.417264 7.179489 5.814165 3.496140 44 H 6.467934 4.457618 4.880136 7.254467 7.021469 45 H 6.339206 6.913886 8.605724 6.862334 4.846745 46 H 4.577644 5.051776 6.142385 4.721005 3.722648 47 H 8.289026 8.733316 10.412789 8.629378 6.866491 48 H 7.050412 7.368166 8.507798 7.059132 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794991 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133711 2.424378 0.000000 21 C 3.505444 4.151519 6.832449 4.226488 4.784583 22 C 6.653278 7.278615 1.367481 8.008336 8.548313 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897804 7.767516 1.475717 9.251500 9.140412 25 C 4.677916 4.178473 7.308224 5.290157 4.840820 26 C 9.121713 9.132118 2.510230 10.487125 10.499413 27 C 8.069257 7.525547 2.483456 9.376074 8.903910 28 C 10.310128 10.120136 3.780602 11.668332 11.500401 29 C 9.387506 8.690650 3.763104 10.676166 10.057447 30 C 10.430788 9.924631 4.269822 11.755853 11.302128 31 C 11.778240 11.143829 5.705176 13.088326 12.510911 32 H 2.753052 3.846056 4.310334 3.981424 4.816004 33 H 4.137736 4.473028 3.612476 5.461306 5.725209 34 H 2.924298 4.162971 4.688566 4.204464 5.161128 35 H 4.570975 3.833099 4.107394 5.593195 4.990920 36 H 3.385755 3.000770 5.355826 4.171962 3.851603 37 H 4.564681 4.627195 4.322443 5.532271 5.581776 38 H 3.997832 2.877106 4.909796 5.046631 4.191063 39 H 3.350239 1.082997 6.584805 3.865838 2.145908 40 H 2.151660 3.865253 8.645652 1.082425 3.409625 41 H 3.838909 2.163361 8.900472 3.399471 1.083103 42 H 3.405877 4.636673 7.082455 4.054109 5.150386 43 H 7.570230 8.315712 2.212043 8.914963 9.572481 44 H 5.562495 4.717742 8.035596 6.057857 5.271283 45 H 9.260544 9.533785 2.740516 10.626436 10.873819 46 H 7.291203 6.553948 2.671806 8.555929 7.924022 47 H 11.250131 11.155529 4.655327 12.615960 12.533499 48 H 9.712329 8.760990 4.630356 10.947196 10.095556 21 22 23 24 25 21 C 0.000000 22 C 6.881882 0.000000 23 C 4.794134 8.841911 0.000000 24 C 7.834501 2.538387 9.781422 0.000000 25 C 2.090525 7.713323 5.337668 8.010194 0.000000 26 C 8.959488 3.032858 11.088839 1.400356 9.212424 27 C 7.902166 3.763370 9.718273 1.400137 7.715912 28 C 9.988471 4.412961 12.186717 2.421563 10.029631 29 C 9.048575 4.946554 10.948238 2.421653 8.669352 30 C 10.029709 5.208999 12.124589 2.794299 9.784446 31 C 11.260928 6.620430 13.396111 4.229676 10.863940 32 H 4.832240 4.221902 4.843613 5.693701 5.970244 33 H 3.240226 3.838532 6.111539 4.607141 3.883932 34 H 2.645198 4.510089 5.149829 5.945721 4.135850 35 H 6.341655 4.878606 5.739964 4.914665 6.512259 36 H 6.020822 5.792185 4.341075 6.411272 6.495015 37 H 6.910523 4.658439 5.957333 5.393474 7.551779 38 H 3.706796 5.654378 5.090493 5.583077 3.187845 39 H 4.603480 7.258896 3.369686 7.386729 4.193930 40 H 4.714001 8.513593 2.161183 9.971236 6.017744 41 H 5.591613 9.418315 2.143918 9.810248 5.318386 42 H 1.080340 6.927810 4.875565 8.203944 3.149902 43 H 7.620452 1.079855 9.811903 2.943068 8.517467 44 H 3.134654 8.551699 5.900668 8.601776 1.080361 45 H 9.176126 2.746002 11.343091 2.161946 9.653842 46 H 7.212887 4.024201 8.803113 2.146125 6.907920 47 H 10.888740 5.076792 13.182730 3.404427 10.992056 48 H 9.315847 5.884826 11.089122 3.404744 8.698437 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146843 8.074013 7.525285 8.390100 33 H 5.748048 4.815034 6.820922 6.052663 6.952383 34 H 7.012001 6.349758 8.218287 7.659175 8.504235 35 H 6.209194 4.755832 7.159635 5.936212 7.043519 36 H 7.668933 6.417776 8.736837 7.655996 8.732631 37 H 6.493937 5.651900 7.607671 6.898546 7.785609 38 H 6.942317 5.169700 7.782293 6.244711 7.480539 39 H 8.779706 6.966925 9.660021 8.039415 9.332327 40 H 11.148916 10.203326 12.378838 11.530645 12.554981 41 H 11.191959 9.446539 12.120291 10.521541 11.816781 42 H 9.260685 8.437878 10.372096 9.642129 10.546217 43 H 2.930858 4.299480 4.259552 5.300444 5.284325 44 H 9.807558 8.157097 10.517393 8.991265 10.145368 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266280 3.314916 0.000000 34 H 9.868267 2.595271 1.778606 0.000000 35 H 8.292830 3.058508 4.276903 4.727828 0.000000 36 H 10.020035 2.493836 4.742110 4.532870 1.776047 37 H 9.104525 2.475475 4.896661 4.856705 1.774496 38 H 8.646887 4.034886 2.568279 3.478297 3.477089 39 H 10.482619 4.300057 4.508520 4.619377 3.513591 40 H 13.914134 4.513248 6.141338 4.679410 6.470441 41 H 12.962071 5.791043 6.572840 6.161503 5.545210 42 H 11.825822 4.755010 3.634104 2.541519 6.740105 43 H 6.624518 5.157613 4.669486 5.284455 5.936726 44 H 11.129518 6.907439 4.773919 5.187480 7.119732 45 H 4.583949 6.830193 6.005043 7.066055 6.642553 46 H 4.598456 5.585182 4.269274 5.814616 3.952143 47 H 2.675067 8.948881 7.736448 9.076914 8.160402 48 H 2.675714 8.056721 6.502829 8.162313 6.180749 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976558 4.813243 0.000000 39 H 3.139682 4.681537 2.399561 0.000000 40 H 4.982742 6.188894 6.023455 4.948185 0.000000 41 H 4.513171 6.280415 4.739077 2.495003 4.297511 42 H 6.247143 7.042433 4.523529 5.259561 4.309712 43 H 6.831120 5.625395 6.642778 8.316908 9.352791 44 H 7.182440 8.308156 3.712039 4.569624 6.816144 45 H 7.950399 6.657826 7.495591 9.291897 11.200527 46 H 5.623785 5.094746 4.210692 5.939476 9.435430 47 H 9.705782 8.494701 8.828874 10.721123 13.289279 48 H 7.925033 7.345153 6.299325 8.004418 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047869 0.000000 43 H 10.461521 7.598383 0.000000 44 H 5.549845 4.165655 9.358802 0.000000 45 H 11.635803 9.355273 2.296789 10.330610 0.000000 46 H 8.422850 7.817735 4.765066 7.319327 4.294304 47 H 13.173587 11.225827 4.717123 11.489900 2.455645 48 H 10.456920 10.003132 6.316394 8.897098 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201887904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3780557680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000002 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003141 -0.000002046 2 9 0.000000304 -0.000001974 -0.000000592 3 9 -0.000000289 0.000001638 0.000000240 4 8 -0.000000201 0.000001618 0.000000436 5 7 0.000000120 -0.000000698 0.000002680 6 7 0.000000149 -0.000000204 -0.000001486 7 7 0.000000128 0.000000292 0.000003670 8 7 -0.000000032 -0.000000408 0.000005036 9 7 -0.000000128 0.000001745 -0.000000329 10 6 -0.000000032 0.000000098 0.000000180 11 6 0.000000027 -0.000000410 -0.000001625 12 6 0.000000040 -0.000001005 0.000001414 13 6 -0.000000143 0.000000531 0.000000182 14 6 -0.000000198 0.000000959 -0.000002660 15 6 0.000000005 -0.000001016 -0.000001381 16 6 0.000000085 -0.000000643 -0.000000080 17 6 -0.000000236 0.000002031 0.000000545 18 6 0.000000134 -0.000001432 -0.000001580 19 6 0.000000195 -0.000000199 0.000000038 20 6 -0.000000394 0.000002484 0.000000414 21 6 0.000000574 -0.000001647 0.000003575 22 6 0.000000387 -0.000002572 -0.000001712 23 6 -0.000000248 0.000001325 0.000000133 24 6 0.000000098 -0.000000615 -0.000001197 25 6 -0.000000072 0.000000320 0.000004616 26 6 0.000000207 -0.000001489 -0.000001543 27 6 -0.000000188 0.000000780 -0.000000596 28 6 0.000000216 -0.000000931 -0.000001226 29 6 -0.000000276 0.000001540 -0.000000471 30 6 -0.000000113 0.000000582 -0.000000779 31 6 -0.000000313 0.000001243 -0.000000441 32 1 0.000000122 -0.000001179 -0.000001998 33 1 0.000000080 -0.000001238 0.000001353 34 1 0.000000424 -0.000002235 0.000000901 35 1 -0.000000316 0.000001889 -0.000002355 36 1 -0.000000262 0.000001524 -0.000002671 37 1 -0.000000168 0.000000612 -0.000003817 38 1 -0.000000139 0.000001486 0.000001582 39 1 -0.000000487 0.000002898 0.000000611 40 1 0.000000133 -0.000001096 -0.000000299 41 1 -0.000000553 0.000003600 0.000000666 42 1 0.000000454 -0.000002470 0.000003126 43 1 0.000000540 -0.000003804 -0.000001959 44 1 -0.000000131 0.000001397 0.000005568 45 1 0.000000376 -0.000002603 -0.000002221 46 1 -0.000000202 0.000001437 -0.000000319 47 1 0.000000210 -0.000001528 -0.000001705 48 1 -0.000000386 0.000002507 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005568 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000072 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -7.00D-11 DEPred=-8.88D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.51163852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.19978. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 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0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000018 0.000004 NO Predicted change in Energy=-1.475131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707119 2.595517 2 9 0 -3.549906 -0.986258 1.770197 3 9 0 -6.992731 -0.953906 -1.394689 4 8 0 -0.814902 0.232490 -1.269213 5 7 0 -2.113609 2.018080 0.699683 6 7 0 1.554233 -1.055084 0.250578 7 7 0 -1.845308 2.724889 -0.422785 8 7 0 -3.653254 3.571437 0.626091 9 7 0 8.627951 0.999002 -1.668091 10 6 0 -1.513031 -0.224056 -0.137166 11 6 0 -0.879501 -1.583705 0.285854 12 6 0 -1.361790 0.816086 1.000595 13 6 0 -2.998514 -0.432732 -0.467578 14 6 0 -0.817886 -2.562549 -0.891205 15 6 0 0.487907 -1.412395 0.896633 16 6 0 -3.943215 -0.798717 0.489560 17 6 0 -3.470734 -0.253376 -1.767727 18 6 0 2.656782 -0.986624 1.076197 19 6 0 -5.286718 -0.979871 0.211879 20 6 0 -4.810251 -0.424934 -2.099535 21 6 0 -3.197502 2.528920 1.301384 22 6 0 2.414569 -1.304190 2.384054 23 6 0 -5.696305 -0.785232 -1.097862 24 6 0 3.951400 -0.574439 0.500169 25 6 0 -2.795527 3.643940 -0.420662 26 6 0 5.149793 -0.724796 1.208862 27 6 0 3.986540 -0.017681 -0.784031 28 6 0 6.354427 -0.319811 0.656994 29 6 0 5.185967 0.388788 -1.347110 30 6 0 6.375614 0.240335 -0.625637 31 6 0 7.621258 0.659695 -1.202539 32 1 0 -1.532487 -2.000851 1.057455 33 1 0 -0.306864 1.078879 1.099849 34 1 0 -1.726900 0.428181 1.950453 35 1 0 -0.157113 -2.177648 -1.668634 36 1 0 -1.813183 -2.713640 -1.315805 37 1 0 -0.436475 -3.528701 -0.552637 38 1 0 -1.008381 1.180260 -1.368684 39 1 0 -2.756865 0.021763 -2.534259 40 1 0 -5.984100 -1.260596 0.990658 41 1 0 -5.164517 -0.283296 -3.113215 42 1 0 -3.605926 2.119115 2.213735 43 1 0 3.099174 -1.311047 3.219133 44 1 0 -2.864400 4.390473 -1.198560 45 1 0 5.150993 -1.172838 2.196314 46 1 0 3.059637 0.093880 -1.333941 47 1 0 7.278037 -0.440911 1.211348 48 1 0 5.205171 0.821605 -2.340852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072392 3.497855 6.084811 2.958297 0.000000 6 N 2.560200 5.325994 8.704467 3.095225 4.806152 7 N 5.961601 4.635454 6.401101 2.826699 1.353329 8 N 7.156743 4.700238 5.976152 4.774618 2.188342 9 N 9.349087 12.808719 15.744660 9.482306 11.046538 10 C 3.851479 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662310 2.937444 6.370067 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126946 6.400777 2.820486 5.019161 15 C 1.745602 4.153148 7.837112 3.015601 4.309853 16 C 5.232674 1.352736 3.588040 3.734035 3.365405 17 C 6.249058 3.613902 3.610313 2.745547 3.617928 18 C 2.534771 6.245366 9.960896 4.363460 5.650366 19 C 6.540177 2.333433 2.343548 4.864215 4.392525 20 C 7.397004 4.108330 2.353686 4.133335 4.590840 21 C 5.939778 3.563769 5.814005 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112458 5.863359 23 C 7.495021 3.587925 1.340626 4.989310 4.891363 24 C 3.982237 7.619196 11.113438 5.147765 6.598886 25 C 7.097411 5.177613 6.301226 4.034960 2.088925 26 C 4.707195 8.721709 12.420622 6.529536 7.780722 27 C 4.968484 8.016248 11.036024 4.832373 6.599814 28 C 6.081088 9.988952 13.518806 7.444098 8.784941 29 C 6.286966 9.376770 12.252583 6.003410 7.754210 30 C 6.760403 10.283991 13.443597 7.219264 8.774039 31 C 8.191662 11.676524 14.704058 8.447233 10.011558 32 H 2.776256 2.367990 6.076461 3.303956 4.076458 33 H 3.337229 3.902752 7.419957 2.566502 2.075225 34 H 3.340733 2.314407 6.389767 3.352057 2.059550 35 H 4.386975 4.975541 6.949695 2.530018 5.200089 36 H 4.788842 3.939983 5.470887 3.111015 5.151855 37 H 3.828927 4.642523 7.093879 3.847499 5.928563 38 H 5.213364 4.583199 6.353565 0.972417 2.490304 39 H 6.455406 4.491476 4.493675 2.327223 3.854534 40 H 6.946826 2.570650 2.607926 5.835831 5.080853 41 H 8.349687 5.191227 2.597194 4.752423 5.398384 42 H 5.817860 3.137388 5.825344 4.845626 2.128279 43 H 2.453020 6.812867 11.102318 6.152053 6.678610 44 H 8.044391 6.180022 6.756033 4.636190 3.129738 45 H 4.441314 8.713324 12.665436 7.041074 8.074423 46 H 4.896159 7.381628 10.107011 3.877558 5.882232 47 H 6.782586 10.856061 14.515834 8.491309 9.721701 48 H 7.107837 9.839738 12.362705 6.143024 8.015045 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611704 10.687312 12.755731 0.000000 10 C 3.201416 2.981319 4.423673 10.328558 0.000000 11 C 2.490732 4.472017 5.863868 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341677 1.548958 13 C 4.650869 3.361913 4.202161 11.775644 1.536027 14 C 3.033656 5.406664 6.925841 10.124822 2.553497 15 C 1.296961 4.929693 6.485444 8.868650 2.546496 16 C 5.508609 4.201117 4.381890 12.881051 2.574649 17 C 5.474175 3.649786 4.515846 12.163740 2.547977 18 C 1.379111 6.024208 7.797119 6.865034 4.409206 19 C 6.841474 5.096209 4.853265 14.179853 3.864428 20 C 6.813720 4.639371 4.973798 13.520319 3.842253 21 C 6.043862 2.199907 1.323091 12.288196 3.533518 22 C 2.313861 6.500644 7.980015 7.767283 4.790541 23 C 7.379798 5.254222 5.111422 14.446209 4.328699 24 C 2.457585 6.733442 8.662269 5.389545 5.512619 25 C 6.438308 1.321959 1.355227 11.791846 4.084919 26 C 3.735699 7.968314 9.812791 4.831762 6.815846 27 C 2.839496 6.454660 8.557842 4.833002 5.541327 28 C 4.873157 8.813159 10.737618 3.509160 7.908018 29 C 4.222187 7.466631 9.599719 3.510362 6.834919 30 C 5.068685 8.590560 10.641487 2.595248 7.917384 31 C 6.469993 9.720541 11.787143 1.159870 9.238575 32 H 3.327667 4.962014 5.977802 10.939023 2.141144 33 H 2.956137 2.719296 4.199478 9.354079 2.163952 34 H 3.981895 3.304716 3.917248 10.983745 2.197569 35 H 2.805749 5.332636 7.109200 9.341759 2.828502 36 H 4.067414 5.511453 6.830740 11.087158 2.770795 37 H 3.275187 6.411635 7.883465 10.193534 3.500324 38 H 3.766399 1.995257 4.085610 9.642686 1.934789 39 H 5.244091 3.549105 4.836476 11.459462 2.711753 40 H 7.577362 5.917052 5.377201 15.022874 4.726188 41 H 7.553301 5.225393 5.579004 13.927126 4.711021 42 H 6.368419 3.227688 2.152230 12.883748 3.923951 43 H 3.356289 7.348486 8.726844 7.732313 5.806783 44 H 7.160895 2.101082 2.149991 11.991525 4.924087 45 H 4.091019 8.426160 10.123660 5.633804 7.124221 46 H 2.469223 5.640116 7.810124 5.651285 4.737367 47 H 5.836285 9.794290 11.659099 3.490958 8.896539 48 H 4.854566 7.550545 9.738378 3.492778 7.147298 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491898 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672390 4.405043 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831145 20 C 4.741690 4.800294 2.438388 4.687050 6.166245 21 C 4.828884 2.528658 3.455460 6.032668 5.411102 22 C 3.915542 4.546474 6.180025 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196204 6.528079 24 C 4.939854 5.514887 7.018399 5.351130 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159712 6.694655 8.324101 6.587929 4.722653 27 C 5.222589 5.699535 7.004526 5.437862 4.124353 28 C 7.352883 7.806941 9.420983 7.672605 5.972204 29 C 6.583859 6.969034 8.272497 6.705556 5.509120 30 C 7.536221 7.927392 9.399589 7.724838 6.301897 31 C 8.916898 9.250590 10.701080 9.038746 7.719118 32 H 1.093512 2.822677 2.633241 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089040 2.864446 4.224428 3.066534 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423015 2.715578 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935218 40 H 5.163146 5.067391 3.424257 5.650332 6.474469 41 H 5.621929 5.709010 3.422469 5.387534 7.021655 42 H 4.986080 2.864565 3.751041 6.271506 5.564691 43 H 4.950588 5.417270 7.179490 5.814163 3.496140 44 H 6.467930 4.457618 4.880125 7.254461 7.021472 45 H 6.339206 6.913893 8.605727 6.862331 4.846744 46 H 4.577646 5.051798 6.142402 4.720997 3.722650 47 H 8.289026 8.733332 10.412798 8.629371 6.866491 48 H 7.050414 7.368193 8.507818 7.059121 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505469 4.151538 6.832452 4.226518 4.784607 22 C 6.653272 7.278618 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677915 4.178464 7.308241 5.290157 4.840813 26 C 9.121713 9.132130 2.510231 10.487125 10.499423 27 C 8.069267 7.525566 2.483457 9.376084 8.903928 28 C 10.310132 10.120152 3.780602 11.668335 11.500415 29 C 9.387518 8.690671 3.763105 10.676179 10.057468 30 C 10.430797 9.924651 4.269822 11.755863 11.302147 31 C 11.778251 11.143852 5.705176 13.088338 12.510933 32 H 2.753042 3.846053 4.310334 3.981413 4.815998 33 H 4.137737 4.473027 3.612487 5.461308 5.725208 34 H 2.924301 4.162972 4.688567 4.204468 5.161130 35 H 4.570976 3.833109 4.107389 5.593196 4.990929 36 H 3.385751 3.000768 5.355823 4.171956 3.851600 37 H 4.564670 4.627194 4.322441 5.532258 5.581772 38 H 3.997833 2.877105 4.909811 5.046633 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405919 4.636704 7.082451 4.054158 5.150425 43 H 7.570224 8.315716 2.212043 8.914955 9.572483 44 H 5.562489 4.717725 8.035617 6.057851 5.271266 45 H 9.260540 9.533793 2.740516 10.626430 10.873825 46 H 7.291216 6.553969 2.671806 8.555942 7.924043 47 H 11.250134 11.155543 4.655327 12.615962 12.533512 48 H 9.712345 8.761015 4.630357 10.947213 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881878 0.000000 23 C 4.794163 8.841908 0.000000 24 C 7.834512 2.538387 9.781429 0.000000 25 C 2.090524 7.713334 5.337666 8.010224 0.000000 26 C 8.959495 3.032857 11.088844 1.400356 9.212454 27 C 7.902189 3.763371 9.718287 1.400137 7.715954 28 C 9.988486 4.412960 12.186725 2.421563 10.029672 29 C 9.048604 4.946555 10.948255 2.421653 8.669405 30 C 10.029734 5.208999 12.124603 2.794299 9.784497 31 C 11.260959 6.620431 13.396128 4.229676 10.863999 32 H 4.832246 4.221901 4.843604 5.693701 5.970240 33 H 3.240219 3.838541 6.111540 4.607157 3.883933 34 H 2.645197 4.510087 5.149832 5.945727 4.135850 35 H 6.341668 4.878602 5.739969 4.914658 6.512261 36 H 6.020835 5.792184 4.341071 6.411268 6.495006 37 H 6.910531 4.658439 5.957324 5.393469 7.551777 38 H 3.706804 5.654389 5.090494 5.583100 3.187846 39 H 4.603494 7.258904 3.369686 7.386747 4.193919 40 H 4.714033 8.513582 2.161183 9.971236 6.017748 41 H 5.591636 9.418319 2.143918 9.810262 5.318377 42 H 1.080340 6.927798 4.875612 8.203945 3.149902 43 H 7.620449 1.079855 9.811900 2.943068 8.517483 44 H 3.134654 8.551714 5.900657 8.601812 1.080361 45 H 9.176125 2.746000 11.343090 2.161946 9.653864 46 H 7.212916 4.024202 8.803130 2.146125 6.907964 47 H 10.888752 5.076792 13.182737 3.404427 10.992096 48 H 9.315885 5.884828 11.089144 3.404744 8.698499 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146844 8.074012 7.525286 8.390099 33 H 5.748063 4.815056 6.820942 6.052688 6.952407 34 H 7.012006 6.349771 8.218295 7.659191 8.504249 35 H 6.209188 4.755822 7.159627 5.936200 7.043508 36 H 7.668929 6.417769 8.736830 7.655987 8.732622 37 H 6.493931 5.651890 7.607662 6.898533 7.785596 38 H 6.942340 5.169731 7.782321 6.244745 7.480572 39 H 8.779723 6.966948 9.660042 8.039441 9.332351 40 H 11.148912 10.203333 12.378838 11.530655 12.554988 41 H 11.191972 9.446559 12.120308 10.521565 11.816803 42 H 9.260681 8.437892 10.372098 9.642148 10.546230 43 H 2.930856 4.299481 4.259552 5.300446 5.284326 44 H 9.807596 8.157146 10.517444 8.991327 10.145429 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266307 3.314919 0.000000 34 H 9.868284 2.595272 1.778606 0.000000 35 H 8.292817 3.058508 4.276902 4.727829 0.000000 36 H 10.020024 2.493837 4.742107 4.532872 1.776047 37 H 9.104509 2.475472 4.896663 4.856704 1.774496 38 H 8.646922 4.034886 2.568279 3.478299 3.477092 39 H 10.482646 4.300056 4.508519 4.619377 3.513606 40 H 13.914143 4.513236 6.141341 4.679414 6.470440 41 H 12.962097 5.791038 6.572839 6.161505 5.545220 42 H 11.825840 4.755024 3.634094 2.541517 6.740123 43 H 6.624520 5.157612 4.669498 5.284454 5.936722 44 H 11.129589 6.907432 4.773921 5.187480 7.119732 45 H 4.583949 6.830191 6.005054 7.066054 6.642549 46 H 4.598456 5.585184 4.269297 5.814632 3.952131 47 H 2.675067 8.948879 7.736467 9.076921 8.160393 48 H 2.675714 8.056722 6.502856 8.162334 6.180735 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139681 4.681542 2.399557 0.000000 40 H 4.982736 6.188877 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739077 2.495002 4.297512 42 H 6.247167 7.042447 4.523540 5.259585 4.309764 43 H 6.831118 5.625393 6.642792 8.316916 9.352780 44 H 7.182425 8.308150 3.712037 4.569604 6.816141 45 H 7.950396 6.657824 7.495609 9.291911 11.200517 46 H 5.623777 5.094735 4.210724 5.939500 9.435441 47 H 9.705776 8.494692 8.828901 10.721143 13.289276 48 H 7.925021 7.345137 6.299363 8.004447 11.858933 41 42 43 44 45 41 H 0.000000 42 H 6.047907 0.000000 43 H 10.461524 7.598368 0.000000 44 H 5.549825 4.165655 9.358822 0.000000 45 H 11.635812 9.355259 2.296785 10.330640 0.000000 46 H 8.422873 7.817756 4.765068 7.319376 4.294304 47 H 13.173604 11.225826 4.717122 11.489951 2.455645 48 H 10.456948 10.003160 6.316396 8.897169 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189888321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768558671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" 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 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2803 2462. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000408 -0.000002847 -0.000001931 2 9 0.000000286 -0.000002017 -0.000000323 3 9 -0.000000232 0.000001697 0.000000252 4 8 -0.000000254 0.000001252 0.000000549 5 7 0.000000286 -0.000000886 0.000002927 6 7 0.000000010 -0.000000381 -0.000001365 7 7 -0.000000184 0.000000584 0.000003645 8 7 0.000000086 -0.000000854 0.000004536 9 7 -0.000000248 0.000001837 -0.000000292 10 6 -0.000000023 0.000000174 0.000000039 11 6 0.000000006 -0.000000288 -0.000001501 12 6 0.000000268 -0.000001141 0.000001256 13 6 -0.000000068 0.000000532 0.000000056 14 6 -0.000000165 0.000001030 -0.000002676 15 6 0.000000179 -0.000001219 -0.000001680 16 6 0.000000061 -0.000000433 -0.000000192 17 6 -0.000000261 0.000001990 0.000000470 18 6 0.000000160 -0.000001215 -0.000001434 19 6 0.000000047 -0.000000171 -0.000000051 20 6 -0.000000348 0.000002432 0.000000462 21 6 0.000000190 -0.000001488 0.000003442 22 6 0.000000404 -0.000002950 -0.000001864 23 6 -0.000000246 0.000001299 0.000000227 24 6 0.000000046 -0.000000659 -0.000001300 25 6 0.000000087 0.000000816 0.000004883 26 6 0.000000289 -0.000001496 -0.000001638 27 6 -0.000000076 0.000000832 -0.000000695 28 6 0.000000135 -0.000000805 -0.000001573 29 6 -0.000000128 0.000001418 -0.000000265 30 6 0.000000001 0.000000618 -0.000000726 31 6 -0.000000459 0.000001085 -0.000000353 32 1 0.000000192 -0.000001194 -0.000001894 33 1 0.000000281 -0.000001334 0.000001427 34 1 0.000000342 -0.000002216 0.000000864 35 1 -0.000000316 0.000001874 -0.000002374 36 1 -0.000000258 0.000001500 -0.000002669 37 1 -0.000000135 0.000000605 -0.000003857 38 1 -0.000000291 0.000001537 0.000001660 39 1 -0.000000398 0.000002903 0.000000604 40 1 0.000000148 -0.000001040 -0.000000276 41 1 -0.000000547 0.000003598 0.000000677 42 1 0.000000399 -0.000002554 0.000003164 43 1 0.000000550 -0.000003728 -0.000001929 44 1 -0.000000126 0.000001384 0.000005670 45 1 0.000000378 -0.000002652 -0.000002122 46 1 -0.000000236 0.000001485 -0.000000307 47 1 0.000000177 -0.000001537 -0.000001684 48 1 -0.000000417 0.000002625 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000092 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= -2.59D-11 DEPred=-1.48D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.94479287D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 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D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.393866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707126 2.595534 2 9 0 -3.549919 -0.986235 1.770207 3 9 0 -6.992729 -0.953878 -1.394695 4 8 0 -0.814892 0.232458 -1.269205 5 7 0 -2.113589 2.018077 0.699668 6 7 0 1.554227 -1.055102 0.250588 7 7 0 -1.845246 2.724894 -0.422785 8 7 0 -3.653238 3.571427 0.626022 9 7 0 8.627915 0.999073 -1.668097 10 6 0 -1.513027 -0.224073 -0.137156 11 6 0 -0.879506 -1.583722 0.285880 12 6 0 -1.361784 0.816079 1.000597 13 6 0 -2.998510 -0.432740 -0.467572 14 6 0 -0.817900 -2.562579 -0.891168 15 6 0 0.487905 -1.412412 0.896650 16 6 0 -3.943220 -0.798704 0.489566 17 6 0 -3.470722 -0.253393 -1.767724 18 6 0 2.656780 -0.986637 1.076202 19 6 0 -5.286723 -0.979845 0.211881 20 6 0 -4.810239 -0.424940 -2.099537 21 6 0 -3.197510 2.528908 1.301327 22 6 0 2.414576 -1.304200 2.384060 23 6 0 -5.696302 -0.785216 -1.097864 24 6 0 3.951392 -0.574442 0.500168 25 6 0 -2.795468 3.643943 -0.420693 26 6 0 5.149798 -0.724865 1.208823 27 6 0 3.986510 -0.017602 -0.783998 28 6 0 6.354426 -0.319862 0.656953 29 6 0 5.185931 0.388885 -1.347078 30 6 0 6.375591 0.240368 -0.625641 31 6 0 7.621228 0.659748 -1.202544 32 1 0 -1.532492 -2.000854 1.057488 33 1 0 -0.306856 1.078862 1.099859 34 1 0 -1.726907 0.428185 1.950455 35 1 0 -0.157131 -2.177689 -1.668606 36 1 0 -1.813200 -2.713673 -1.315761 37 1 0 -0.436489 -3.528729 -0.552591 38 1 0 -1.008356 1.180230 -1.368681 39 1 0 -2.756846 0.021732 -2.534256 40 1 0 -5.984112 -1.260552 0.990660 41 1 0 -5.164498 -0.283308 -3.113220 42 1 0 -3.605969 2.119095 2.213658 43 1 0 3.099185 -1.311047 3.219135 44 1 0 -2.864311 4.390482 -1.198588 45 1 0 5.151013 -1.172973 2.196245 46 1 0 3.059596 0.094009 -1.333879 47 1 0 7.278048 -0.441013 1.211277 48 1 0 5.205118 0.821769 -2.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447097 0.000000 3 F 8.751850 4.676601 0.000000 4 O 4.602025 4.266569 6.291964 0.000000 5 N 5.072400 3.497855 6.084808 2.958295 0.000000 6 N 2.560201 5.326001 8.704462 3.095207 4.806140 7 N 5.961595 4.635472 6.401137 2.826711 1.353329 8 N 7.156760 4.700225 5.976109 4.774600 2.188342 9 N 9.349084 12.808709 15.744627 9.482269 11.046474 10 C 3.851482 2.892724 5.669317 1.406182 2.467425 11 C 2.835115 3.113089 6.371226 2.391855 3.829769 12 C 3.662317 2.937443 6.370064 2.406596 1.449333 13 C 5.013327 2.370246 4.133392 2.419357 2.855177 14 C 3.921584 4.126949 6.400779 2.820488 5.019162 15 C 1.745602 4.153162 7.837117 3.015594 4.309852 16 C 5.232692 1.352736 3.588040 3.734033 3.365404 17 C 6.249063 3.613902 3.610313 2.745543 3.617929 18 C 2.534771 6.245378 9.960894 4.363442 5.650354 19 C 6.540198 2.333433 2.343548 4.864213 4.392522 20 C 7.397013 4.108330 2.353686 4.133331 4.590839 21 C 5.939801 3.563744 5.813950 4.190248 1.340830 22 C 1.715963 6.004424 10.143919 5.112448 5.863358 23 C 7.495037 3.587924 1.340626 4.989306 4.891360 24 C 3.982236 7.619202 11.113427 5.147740 6.598859 25 C 7.097413 5.177624 6.301241 4.034958 2.088925 26 C 4.707197 8.721728 12.420616 6.529519 7.780730 27 C 4.968479 8.016232 11.035998 4.832331 6.599732 28 C 6.081090 9.988965 13.518793 7.444075 8.784933 29 C 6.286962 9.376752 12.252552 6.003366 7.754123 30 C 6.760401 10.283987 13.443573 7.219230 8.773988 31 C 8.191659 11.676517 14.704029 8.447198 10.011500 32 H 2.776258 2.368001 6.076475 3.303957 4.076458 33 H 3.337224 3.902749 7.419955 2.566508 2.075225 34 H 3.340753 2.314400 6.389758 3.352057 2.059550 35 H 4.386974 4.975540 6.949686 2.530016 5.200086 36 H 4.788839 3.939979 5.470889 3.111025 5.151859 37 H 3.828921 4.642533 7.093890 3.847499 5.928564 38 H 5.213356 4.583200 6.353567 0.972417 2.490300 39 H 6.455404 4.491477 4.493675 2.327218 3.854535 40 H 6.946852 2.570649 2.607926 5.835829 5.080850 41 H 8.349694 5.191227 2.597194 4.752419 5.398383 42 H 5.817896 3.137334 5.825248 4.845601 2.128279 43 H 2.453022 6.812891 11.102330 6.152041 6.678607 44 H 8.044388 6.180040 6.756070 4.636191 3.129739 45 H 4.441319 8.713357 12.665438 7.041065 8.074464 46 H 4.896151 7.381597 10.106978 3.877501 5.882108 47 H 6.782589 10.856082 14.515825 8.491291 9.721713 48 H 7.107831 9.839708 12.362665 6.142972 8.014925 6 7 8 9 10 6 N 0.000000 7 N 5.128179 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611704 10.687206 12.755654 0.000000 10 C 3.201406 2.981335 4.423659 10.328531 0.000000 11 C 2.490732 4.472027 5.863859 10.043899 1.558510 12 C 3.544990 2.429676 3.603195 10.341639 1.548958 13 C 4.650861 3.361945 4.202138 11.775615 1.536026 14 C 3.033659 5.406681 6.925824 10.124842 2.553498 15 C 1.296961 4.929686 6.485442 8.868649 2.546494 16 C 5.508609 4.201145 4.381866 12.881030 2.574649 17 C 5.474161 3.649825 4.515814 12.163701 2.547976 18 C 1.379111 6.024173 7.797110 6.865033 4.409198 19 C 6.841474 5.096239 4.853232 14.179830 3.864428 20 C 6.813709 4.639411 4.973758 13.520279 3.842252 21 C 6.043855 2.199906 1.323091 12.288146 3.533499 22 C 2.313861 6.500620 7.980025 7.767279 4.790539 23 C 7.379792 5.254258 5.111382 14.446177 4.328699 24 C 2.457585 6.733385 8.662244 5.389544 5.512604 25 C 6.438283 1.321959 1.355227 11.791735 4.084923 26 C 3.735693 7.968289 9.812809 4.831762 6.815841 27 C 2.839503 6.454545 8.557748 4.833001 5.541294 28 C 4.873153 8.813115 10.737617 3.509159 7.908008 29 C 4.222192 7.466505 9.599615 3.510362 6.834885 30 C 5.068685 8.590471 10.641430 2.595248 7.917362 31 C 6.469993 9.720442 11.787075 1.159870 9.238550 32 H 3.327667 4.962027 5.977795 10.939024 2.141145 33 H 2.956129 2.719285 4.199485 9.354041 2.163953 34 H 3.981900 3.304715 3.917250 10.983722 2.197567 35 H 2.805754 5.332647 7.109178 9.341780 2.828499 36 H 4.067416 5.511483 6.830721 11.087178 2.770799 37 H 3.275191 6.411649 7.883452 10.193565 3.500324 38 H 3.766374 1.995267 4.085592 9.642624 1.934790 39 H 5.244071 3.549142 4.836446 11.459415 2.711751 40 H 7.577366 5.917078 5.377170 15.022857 4.726189 41 H 7.553287 5.225434 5.578962 13.927080 4.711020 42 H 6.368422 3.227688 2.152230 12.883726 3.923922 43 H 3.356289 7.348456 8.726856 7.732305 5.806781 44 H 7.160865 2.101082 2.149990 11.991386 4.924096 45 H 4.091007 8.426169 10.123723 5.633806 7.124226 46 H 2.469237 5.639958 7.809980 5.651284 4.737320 47 H 5.836279 9.794265 11.659126 3.490958 8.896534 48 H 4.854575 7.550382 9.738228 3.492777 7.147256 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526386 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169240 3.087472 1.393743 3.845166 4.491906 17 C 3.563911 3.640740 1.394828 3.624659 4.910493 18 C 3.672389 4.405037 5.888322 4.292731 2.217553 19 C 4.449011 4.387774 2.448857 4.867457 5.831154 20 C 4.741692 4.800292 2.438388 4.687049 6.166244 21 C 4.828871 2.528658 3.455425 6.032646 5.411104 22 C 3.915542 4.546476 6.180028 4.770696 2.436423 23 C 5.074828 5.075010 2.792775 5.196205 6.528084 24 C 4.939852 5.514872 7.018385 5.351136 3.585405 25 C 5.612364 3.474526 4.082005 6.530930 6.171115 26 C 6.159706 6.694667 8.324095 6.587912 4.722649 27 C 5.222594 5.699478 7.004496 5.437900 4.124356 28 C 7.352878 7.806942 9.420971 7.672596 5.972201 29 C 6.583863 6.968977 8.272464 6.705593 5.509122 30 C 7.536220 7.927362 9.399565 7.724852 6.301896 31 C 8.916897 9.250556 10.701054 9.038764 7.719117 32 H 1.093512 2.822674 2.633248 2.150218 2.110483 33 H 2.842507 1.091687 3.462193 4.181561 2.622858 34 H 2.745299 1.089039 2.864440 4.224428 3.066544 35 H 2.166711 4.187896 3.544117 1.090488 2.753590 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019493 1.092498 2.726464 38 H 3.223910 2.423013 2.715581 3.777951 3.753973 39 H 3.749006 3.882315 2.129819 3.624625 4.935209 40 H 5.163153 5.067387 3.424257 5.650336 6.474481 41 H 5.621931 5.709008 3.422468 5.387532 7.021652 42 H 4.986058 2.864565 3.750981 6.271471 5.564697 43 H 4.950589 5.417271 7.179493 5.814163 3.496140 44 H 6.467937 4.457618 4.880150 7.254472 7.021464 45 H 6.339193 6.913930 8.605730 6.862292 4.846736 46 H 4.577656 5.051709 6.142361 4.721063 3.722655 47 H 8.289019 8.733347 10.412792 8.629351 6.866487 48 H 7.050421 7.368114 8.507776 7.059177 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628684 6.794986 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133707 2.424378 0.000000 21 C 3.505430 4.151496 6.832455 4.226470 4.784557 22 C 6.653284 7.278615 1.367481 8.008344 8.548315 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897803 7.767508 1.475717 9.251498 9.140404 25 C 4.677929 4.178479 7.308212 5.290172 4.840830 26 C 9.121719 9.132113 2.510230 10.487129 10.499407 27 C 8.069244 7.525532 2.483456 9.376062 8.903896 28 C 10.310131 10.120129 3.780601 11.668334 11.500392 29 C 9.387492 8.690633 3.763104 10.676153 10.057431 30 C 10.430782 9.924618 4.269820 11.755847 11.302115 31 C 11.778233 11.143815 5.705174 13.088318 12.510897 32 H 2.753054 3.846060 4.310335 3.981427 4.816008 33 H 4.137735 4.473029 3.612476 5.461305 5.725209 34 H 2.924294 4.162967 4.688576 4.204459 5.161123 35 H 4.570970 3.833096 4.107392 5.593190 4.990916 36 H 3.385749 3.000771 5.355825 4.171956 3.851603 37 H 4.564678 4.627195 4.322443 5.532268 5.581777 38 H 3.997835 2.877109 4.909784 5.046635 4.191066 39 H 3.350238 1.082997 6.584797 3.865838 2.145908 40 H 2.151660 3.865253 8.645655 1.082425 3.409625 41 H 3.838909 2.163361 8.900467 3.399471 1.083103 42 H 3.405845 4.636636 7.082471 4.054068 5.150343 43 H 7.570238 8.315713 2.212042 8.914972 9.572484 44 H 5.562514 4.717757 8.035578 6.057881 5.271304 45 H 9.260556 9.533781 2.740514 10.626445 10.873814 46 H 7.291181 6.553928 2.671806 8.555909 7.924005 47 H 11.250140 11.155523 4.655327 12.615966 12.533492 48 H 9.712309 8.760969 4.630356 10.947177 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794110 8.841916 0.000000 24 C 7.834502 2.538386 9.781417 0.000000 25 C 2.090525 7.713321 5.337682 8.010173 0.000000 26 C 8.959528 3.032862 11.088838 1.400356 9.212440 27 C 7.902116 3.763364 9.718261 1.400137 7.715836 28 C 9.988502 4.412963 12.186713 2.421563 10.029637 29 C 9.048526 4.946548 10.948224 2.421653 8.669274 30 C 10.029700 5.208996 12.124579 2.794298 9.784409 31 C 11.260916 6.620427 13.396100 4.229675 10.863898 32 H 4.832234 4.221903 4.843617 5.693702 5.970248 33 H 3.240232 3.838535 6.111538 4.607138 3.883929 34 H 2.645199 4.510105 5.149824 5.945727 4.135851 35 H 6.341644 4.878602 5.739960 4.914666 6.512258 36 H 6.020807 5.792183 4.341072 6.411273 6.495020 37 H 6.910514 4.658436 5.957332 5.393479 7.551781 38 H 3.706786 5.654371 5.090496 5.583060 3.187841 39 H 4.603456 7.258893 3.369687 7.386718 4.193931 40 H 4.713987 8.513602 2.161183 9.971237 6.017761 41 H 5.591585 9.418316 2.143918 9.810238 5.318394 42 H 1.080340 6.927838 4.875519 8.203956 3.149902 43 H 7.620473 1.079855 9.811910 2.943064 8.517465 44 H 3.134654 8.551691 5.900693 8.601746 1.080361 45 H 9.176199 2.746012 11.343092 2.161946 9.653890 46 H 7.212796 4.024191 8.803096 2.146125 6.907801 47 H 10.888794 5.076797 13.182729 3.404426 10.992084 48 H 9.315766 5.884819 11.089104 3.404744 8.698323 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385965 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146848 8.074010 7.525290 8.390100 33 H 5.748076 4.814992 6.820943 6.052625 6.952376 34 H 7.012033 6.349732 8.218312 7.659151 8.504235 35 H 6.209170 4.755867 7.159617 5.936244 7.043525 36 H 7.668913 6.417804 8.736821 7.656022 8.732636 37 H 6.493908 5.651945 7.607651 6.898588 7.785619 38 H 6.942317 5.169656 7.782289 6.244668 7.480517 39 H 8.779696 6.966907 9.660009 8.039396 9.332310 40 H 11.148924 10.203315 12.378843 11.530634 12.554977 41 H 11.191950 9.446525 12.120279 10.521524 11.816766 42 H 9.260737 8.437841 10.372141 9.642094 10.546221 43 H 2.930866 4.299467 4.259556 5.300432 5.284319 44 H 9.807565 8.157012 10.517389 8.991174 10.145320 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266271 3.314910 0.000000 34 H 9.868265 2.595268 1.778606 0.000000 35 H 8.292837 3.058508 4.276908 4.727830 0.000000 36 H 10.020041 2.493836 4.742111 4.532868 1.776047 37 H 9.104537 2.475475 4.896661 4.856705 1.774496 38 H 8.646863 4.034886 2.568281 3.478296 3.477090 39 H 10.482602 4.300060 4.508521 4.619373 3.513590 40 H 13.914129 4.513250 6.141337 4.679405 6.470435 41 H 12.962054 5.791048 6.572841 6.161498 5.545206 42 H 11.825823 4.754999 3.634113 2.541521 6.740089 43 H 6.624512 5.157615 4.669488 5.284472 5.936723 44 H 11.129462 6.907445 4.773915 5.187481 7.119734 45 H 4.583950 6.830182 6.005094 7.066109 6.642508 46 H 4.598456 5.585191 4.269194 5.814562 3.952214 47 H 2.675067 8.948875 7.736485 9.076954 8.160371 48 H 2.675714 8.056729 6.502771 8.162271 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976563 4.813244 0.000000 39 H 3.139687 4.681540 2.399562 0.000000 40 H 4.982735 6.188890 6.023458 4.948185 0.000000 41 H 4.513173 6.280417 4.739080 2.495003 4.297512 42 H 6.247117 7.042418 4.523518 5.259527 4.309675 43 H 6.831118 5.625392 6.642771 8.316905 9.352804 44 H 7.182450 8.308160 3.712037 4.569632 6.816169 45 H 7.950359 6.657767 7.495604 9.291888 11.200540 46 H 5.623838 5.094826 4.210620 5.939455 9.435411 47 H 9.705756 8.494663 8.828879 10.721112 13.289288 48 H 7.925076 7.345218 6.299266 8.004396 11.858899 41 42 43 44 45 41 H 0.000000 42 H 6.047825 0.000000 43 H 10.461522 7.598418 0.000000 44 H 5.549865 4.165655 9.358793 0.000000 45 H 11.635793 9.355359 2.296816 10.330650 0.000000 46 H 8.422835 7.817657 4.765049 7.319198 4.294303 47 H 13.173576 11.225896 4.717133 11.489919 2.455647 48 H 10.456902 10.003066 6.316378 8.896967 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833447 0.0627757 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4206994972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3785664365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000005 -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 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3156 2854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000515 -0.000003275 -0.000002084 2 9 0.000000333 -0.000001985 -0.000000547 3 9 -0.000000284 0.000001638 0.000000238 4 8 -0.000000139 0.000001794 0.000000478 5 7 0.000000067 -0.000000764 0.000002496 6 7 0.000000166 -0.000000240 -0.000001438 7 7 0.000000393 0.000000425 0.000003462 8 7 0.000000230 -0.000000426 0.000005120 9 7 -0.000000180 0.000001719 -0.000000299 10 6 -0.000000049 0.000000049 0.000000177 11 6 0.000000027 -0.000000356 -0.000001642 12 6 0.000000062 -0.000001149 0.000001369 13 6 -0.000000126 0.000000583 0.000000199 14 6 -0.000000230 0.000000948 -0.000002654 15 6 0.000000050 -0.000000843 -0.000001358 16 6 0.000000043 -0.000000690 -0.000000017 17 6 -0.000000293 0.000002081 0.000000450 18 6 0.000000148 -0.000001475 -0.000001566 19 6 0.000000107 -0.000000199 -0.000000048 20 6 -0.000000453 0.000002461 0.000000459 21 6 0.000000359 -0.000001430 0.000003728 22 6 0.000000403 -0.000002519 -0.000001754 23 6 -0.000000158 0.000001347 0.000000107 24 6 0.000000076 -0.000000652 -0.000001210 25 6 -0.000000287 0.000000034 0.000004670 26 6 0.000000159 -0.000001484 -0.000001575 27 6 -0.000000210 0.000000790 -0.000000571 28 6 0.000000167 -0.000000895 -0.000001229 29 6 -0.000000288 0.000001474 -0.000000447 30 6 -0.000000095 0.000000581 -0.000000768 31 6 -0.000000190 0.000001290 -0.000000490 32 1 0.000000098 -0.000001193 -0.000001967 33 1 0.000000091 -0.000001186 0.000001302 34 1 0.000000409 -0.000002249 0.000000967 35 1 -0.000000311 0.000001904 -0.000002354 36 1 -0.000000275 0.000001514 -0.000002686 37 1 -0.000000159 0.000000621 -0.000003834 38 1 -0.000000058 0.000001503 0.000001615 39 1 -0.000000550 0.000002864 0.000000605 40 1 0.000000157 -0.000001097 -0.000000299 41 1 -0.000000540 0.000003600 0.000000688 42 1 0.000000430 -0.000002473 0.000003154 43 1 0.000000540 -0.000003804 -0.000001942 44 1 -0.000000142 0.000001344 0.000005575 45 1 0.000000367 -0.000002598 -0.000002182 46 1 -0.000000208 0.000001434 -0.000000323 47 1 0.000000220 -0.000001538 -0.000001690 48 1 -0.000000390 0.000002525 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005575 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000109 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.77D-11 DEPred=-6.39D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.23843016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621557D-03 Quartic linear search produced a step of -0.68357. Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89947 -0.00000 -0.00000 0.00000 -0.00000 1.89947 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A52 2.12027 0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 0.00000 2.08415 A65 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 0.00000 0.00000 2.08875 A76 2.09954 0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00544 -0.00000 -0.00000 0.00000 -0.00000 -0.00545 D4 3.12242 0.00000 0.00000 0.00000 0.00001 3.12243 D5 -2.84002 -0.00000 -0.00001 -0.00000 -0.00001 -2.84003 D6 -0.75445 0.00000 -0.00001 -0.00000 -0.00001 -0.75446 D7 1.35950 0.00000 -0.00001 -0.00000 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 0.00000 0.00001 3.03700 D9 0.01030 -0.00000 -0.00000 -0.00000 -0.00000 0.01030 D10 -1.02915 0.00000 0.00002 -0.00000 0.00002 -1.02913 D11 1.05636 0.00000 0.00002 -0.00000 0.00002 1.05638 D12 3.12028 0.00000 0.00002 -0.00000 0.00002 3.12030 D13 1.97098 0.00000 0.00003 0.00000 0.00003 1.97101 D14 -2.22670 0.00000 0.00003 0.00000 0.00003 -2.22666 D15 -0.16277 0.00000 0.00003 0.00000 0.00003 -0.16274 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13110 0.00000 0.00000 -0.00000 -0.00000 3.13110 D18 -3.02844 0.00000 -0.00001 -0.00000 -0.00001 -3.02845 D19 0.11918 0.00000 -0.00001 -0.00000 -0.00001 0.11916 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D22 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 -0.00001 0.00000 -0.00000 -3.12648 D24 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00106 D25 3.13511 0.00000 0.00000 -0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D30 -0.91640 -0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25401 -0.00000 0.00001 -0.00000 0.00001 1.25402 D32 -2.98333 -0.00000 0.00000 0.00000 0.00001 -2.98333 D33 -2.98704 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81663 0.00000 0.00001 -0.00000 0.00001 -0.81662 D35 1.22921 0.00000 0.00001 0.00000 0.00001 1.22922 D36 1.17952 -0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93325 0.00000 0.00001 -0.00000 0.00001 -2.93325 D38 -0.88741 0.00000 0.00001 0.00000 0.00001 -0.88741 D39 1.23225 -0.00000 0.00000 0.00000 0.00001 1.23226 D40 -0.85181 0.00000 0.00001 0.00000 0.00001 -0.85180 D41 -2.95878 0.00000 0.00000 0.00000 0.00001 -2.95878 D42 -2.99639 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00000 0.00001 1.20274 D44 -0.90423 0.00000 0.00000 0.00000 0.00001 -0.90423 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97059 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06736 -0.00000 -0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 -0.00000 0.00000 0.00000 0.06873 D50 1.15334 -0.00000 -0.00000 0.00000 0.00000 1.15334 D51 -1.99377 -0.00000 -0.00000 0.00001 0.00000 -1.99377 D52 -0.96529 -0.00000 -0.00000 0.00000 0.00000 -0.96529 D53 2.17079 -0.00000 -0.00000 0.00000 0.00000 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00001 1.11844 D55 -0.98365 0.00000 0.00000 0.00000 0.00001 -0.98365 D56 -3.07194 0.00000 0.00000 0.00000 0.00001 -3.07194 D57 -1.07129 -0.00000 0.00000 0.00000 0.00000 -1.07128 D58 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93038 0.00000 -0.00001 0.00000 -0.00000 1.93038 D64 -1.22045 -0.00000 -0.00001 0.00000 -0.00001 -1.22046 D65 -2.17190 0.00000 -0.00000 0.00000 -0.00000 -2.17190 D66 0.96045 -0.00000 -0.00001 0.00000 -0.00001 0.96045 D67 -0.10448 0.00000 -0.00000 0.00000 -0.00000 -0.10449 D68 3.02786 -0.00000 -0.00001 0.00000 -0.00001 3.02786 D69 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 -0.00000 0.00000 -0.00000 0.01549 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 0.00000 0.00000 3.13836 D78 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 0.00000 0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00001 -0.00000 -0.00001 -3.12316 D87 3.13047 0.00000 0.00001 -0.00000 0.00001 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D89 -2.92754 -0.00000 -0.00005 -0.00001 -0.00006 -2.92760 D90 0.21574 -0.00000 -0.00005 -0.00001 -0.00006 0.21568 D91 0.22899 -0.00000 -0.00005 -0.00001 -0.00006 0.22892 D92 -2.91092 -0.00000 -0.00005 -0.00001 -0.00007 -2.91098 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00001 0.00000 -0.00001 0.02468 D103 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.936718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707133 2.595521 2 9 0 -3.549913 -0.986240 1.770201 3 9 0 -6.992730 -0.953888 -1.394693 4 8 0 -0.814897 0.232478 -1.269210 5 7 0 -2.113600 2.018077 0.699679 6 7 0 1.554230 -1.055093 0.250582 7 7 0 -1.845286 2.724890 -0.422783 8 7 0 -3.653245 3.571433 0.626072 9 7 0 8.627932 0.999040 -1.668093 10 6 0 -1.513028 -0.224063 -0.137162 11 6 0 -0.879504 -1.583713 0.285862 12 6 0 -1.361786 0.816082 1.000596 13 6 0 -2.998512 -0.432733 -0.467576 14 6 0 -0.817892 -2.562560 -0.891194 15 6 0 0.487906 -1.412405 0.896638 16 6 0 -3.943217 -0.798705 0.489563 17 6 0 -3.470727 -0.253385 -1.767727 18 6 0 2.656781 -0.986634 1.076198 19 6 0 -5.286721 -0.979852 0.211880 20 6 0 -4.810245 -0.424937 -2.099538 21 6 0 -3.197501 2.528915 1.301368 22 6 0 2.414572 -1.304206 2.384054 23 6 0 -5.696303 -0.785221 -1.097864 24 6 0 3.951396 -0.574443 0.500168 25 6 0 -2.795505 3.643941 -0.420668 26 6 0 5.149792 -0.724807 1.208853 27 6 0 3.986529 -0.017668 -0.784025 28 6 0 6.354423 -0.319813 0.656984 29 6 0 5.185952 0.388811 -1.347105 30 6 0 6.375603 0.240351 -0.625638 31 6 0 7.621243 0.659722 -1.202541 32 1 0 -1.532490 -2.000854 1.057465 33 1 0 -0.306859 1.078871 1.099854 34 1 0 -1.726900 0.428180 1.950454 35 1 0 -0.157118 -2.177663 -1.668624 36 1 0 -1.813189 -2.713649 -1.315794 37 1 0 -0.436483 -3.528712 -0.552623 38 1 0 -1.008373 1.180247 -1.368684 39 1 0 -2.756854 0.021745 -2.534260 40 1 0 -5.984106 -1.260566 0.990659 41 1 0 -5.164506 -0.283305 -3.113220 42 1 0 -3.605936 2.119106 2.213712 43 1 0 3.099179 -1.311064 3.219131 44 1 0 -2.864367 4.390477 -1.198564 45 1 0 5.150998 -1.172862 2.196299 46 1 0 3.059623 0.093899 -1.333929 47 1 0 7.278037 -0.440918 1.211332 48 1 0 5.205151 0.821642 -2.340840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447086 0.000000 3 F 8.751840 4.676601 0.000000 4 O 4.602029 4.266568 6.291966 0.000000 5 N 5.072400 3.497847 6.084808 2.958296 0.000000 6 N 2.560200 5.325998 8.704464 3.095217 4.806146 7 N 5.961605 4.635452 6.401109 2.826704 1.353329 8 N 7.156754 4.700223 5.976135 4.774614 2.188342 9 N 9.349087 12.808712 15.744643 9.482286 11.046506 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835115 3.113088 6.371223 2.391855 3.829769 12 C 3.662317 2.937440 6.370066 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419358 2.855175 14 C 3.921584 4.126954 6.400779 2.820486 5.019161 15 C 1.745602 4.153156 7.837114 3.015598 4.309853 16 C 5.232684 1.352736 3.588040 3.734034 3.365399 17 C 6.249060 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245373 9.960895 4.363452 5.650362 19 C 6.540188 2.333433 2.343548 4.864214 4.392519 20 C 7.397008 4.108330 2.353686 4.133333 4.590842 21 C 5.939790 3.563750 5.813986 4.190262 1.340830 22 C 1.715963 6.004415 10.143914 5.112456 5.863363 23 C 7.495028 3.587925 1.340626 4.989308 4.891360 24 C 3.982237 7.619199 11.113432 5.147753 6.598874 25 C 7.097417 5.177608 6.301227 4.034961 2.088925 26 C 4.707196 8.721716 12.420619 6.529526 7.780716 27 C 4.968483 8.016243 11.036011 4.832356 6.599789 28 C 6.081089 9.988956 13.518799 7.444085 8.784928 29 C 6.286965 9.376764 12.252568 6.003391 7.754179 30 C 6.760403 10.283989 13.443585 7.219247 8.774015 31 C 8.191661 11.676519 14.704043 8.447215 10.011530 32 H 2.776258 2.368001 6.076466 3.303956 4.076458 33 H 3.337233 3.902749 7.419956 2.566504 2.075225 34 H 3.340744 2.314400 6.389764 3.352057 2.059550 35 H 4.386972 4.975547 6.949695 2.530017 5.200089 36 H 4.788840 3.939990 5.470889 3.111016 5.151855 37 H 3.828922 4.642534 7.093883 3.847499 5.928563 38 H 5.213366 4.583197 6.353561 0.972417 2.490303 39 H 6.455405 4.491477 4.493675 2.327221 3.854541 40 H 6.946840 2.570650 2.607926 5.835830 5.080845 41 H 8.349690 5.191227 2.597194 4.752421 5.398387 42 H 5.817876 3.137358 5.825311 4.845618 2.128279 43 H 2.453020 6.812880 11.102324 6.152050 6.678614 44 H 8.044396 6.180019 6.756041 4.636192 3.129739 45 H 4.441316 8.713336 12.665437 7.041067 8.074425 46 H 4.896157 7.381618 10.106996 3.877538 5.882199 47 H 6.782587 10.856067 14.515829 8.491297 9.721692 48 H 7.107835 9.839727 12.362686 6.143002 8.015006 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687266 12.755694 0.000000 10 C 3.201411 2.981325 4.423669 10.328544 0.000000 11 C 2.490732 4.472021 5.863865 10.043898 1.558509 12 C 3.544992 2.429676 3.603195 10.341656 1.548958 13 C 4.650864 3.361922 4.202153 11.775628 1.536026 14 C 3.033657 5.406670 6.925836 10.124829 2.553497 15 C 1.296961 4.929692 6.485443 8.868649 2.546495 16 C 5.508609 4.201121 4.381875 12.881039 2.574649 17 C 5.474167 3.649802 4.515841 12.163719 2.547977 18 C 1.379111 6.024198 7.797116 6.865034 4.409202 19 C 6.841474 5.096213 4.853246 14.179841 3.864428 20 C 6.813714 4.639386 4.973789 13.520298 3.842252 21 C 6.043857 2.199906 1.323091 12.288169 3.533512 22 C 2.313861 6.500641 7.980023 7.767283 4.790542 23 C 7.379795 5.254231 5.111407 14.446192 4.328699 24 C 2.457585 6.733421 8.662258 5.389545 5.512612 25 C 6.438299 1.321959 1.355227 11.791798 4.084921 26 C 3.735698 7.968297 9.812787 4.831762 6.815841 27 C 2.839496 6.454625 8.557813 4.833001 5.541314 28 C 4.873156 8.813134 10.737605 3.509159 7.908010 29 C 4.222187 7.466589 9.599684 3.510362 6.834904 30 C 5.068685 8.590523 10.641460 2.595247 7.917373 31 C 6.469992 9.720499 11.787110 1.159870 9.238562 32 H 3.327667 4.962019 5.977799 10.939023 2.141145 33 H 2.956132 2.719293 4.199480 9.354058 2.163952 34 H 3.981894 3.304716 3.917248 10.983730 2.197568 35 H 2.805749 5.332641 7.109194 9.341764 2.828502 36 H 4.067414 5.511462 6.830733 11.087163 2.770796 37 H 3.275191 6.411640 7.883460 10.193549 3.500324 38 H 3.766391 1.995262 4.085605 9.642659 1.934789 39 H 5.244079 3.549125 4.836476 11.459438 2.711752 40 H 7.577364 5.917053 5.377179 15.022864 4.726189 41 H 7.553293 5.225410 5.578998 13.927102 4.711021 42 H 6.368417 3.227688 2.152230 12.883730 3.923941 43 H 3.356289 7.348483 8.726854 7.732312 5.806784 44 H 7.160884 2.101082 2.149991 11.991466 4.924091 45 H 4.091018 8.426152 10.123667 5.633805 7.124220 46 H 2.469224 5.640074 7.810086 5.651284 4.737351 47 H 5.836284 9.794268 11.659091 3.490958 8.896532 48 H 4.854567 7.550493 9.738331 3.492777 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169238 3.087472 1.393743 3.845170 4.491903 17 C 3.563908 3.640743 1.394828 3.624657 4.910494 18 C 3.672389 4.405040 5.888326 4.292729 2.217553 19 C 4.449009 4.387775 2.448857 4.867460 5.831150 20 C 4.741689 4.800294 2.438388 4.687047 6.166244 21 C 4.828879 2.528658 3.455448 6.032660 5.411103 22 C 3.915542 4.546477 6.180027 4.770695 2.436423 23 C 5.074825 5.075012 2.792775 5.196205 6.528081 24 C 4.939853 5.514879 7.018392 5.351131 3.585406 25 C 5.612363 3.474526 4.081996 6.530927 6.171120 26 C 6.159711 6.694652 8.324096 6.587927 4.722653 27 C 5.222588 5.699516 7.004513 5.437869 4.124352 28 C 7.352882 7.806933 9.420975 7.672605 5.972204 29 C 6.583858 6.969013 8.272482 6.705564 5.509120 30 C 7.536220 7.927376 9.399577 7.724842 6.301897 31 C 8.916896 9.250571 10.701066 9.038752 7.719117 32 H 1.093512 2.822677 2.633244 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181561 2.622862 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187896 3.544124 1.090488 2.753588 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715576 3.777948 3.753982 39 H 3.749004 3.882318 2.129819 3.624620 4.935212 40 H 5.163151 5.067387 3.424257 5.650339 6.474476 41 H 5.621927 5.709012 3.422469 5.387528 7.021652 42 H 4.986071 2.864565 3.751021 6.271494 5.564692 43 H 4.950588 5.417274 7.179493 5.814161 3.496140 44 H 6.467933 4.457618 4.880133 7.254465 7.021471 45 H 6.339205 6.913896 8.605726 6.862326 4.846744 46 H 4.577644 5.051774 6.142386 4.721008 3.722649 47 H 8.289025 8.733327 10.412792 8.629371 6.866491 48 H 7.050412 7.368167 8.507799 7.059131 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628683 6.794992 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133712 2.424378 0.000000 21 C 3.505450 4.151529 6.832452 4.226496 4.784595 22 C 6.653279 7.278617 1.367481 8.008337 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897805 7.767518 1.475717 9.251501 9.140414 25 C 4.677914 4.178474 7.308232 5.290155 4.840822 26 C 9.121714 9.132121 2.510231 10.487126 10.499415 27 C 8.069258 7.525550 2.483456 9.376075 8.903913 28 C 10.310129 10.120139 3.780602 11.668333 11.500403 29 C 9.387507 8.690652 3.763104 10.676167 10.057450 30 C 10.430789 9.924634 4.269821 11.755854 11.302131 31 C 11.778241 11.143833 5.705175 13.088327 12.510914 32 H 2.753049 3.846053 4.310335 3.981420 4.816000 33 H 4.137735 4.473029 3.612483 5.461306 5.725210 34 H 2.924297 4.162972 4.688569 4.204464 5.161129 35 H 4.570978 3.833102 4.107387 5.593198 4.990924 36 H 3.385756 3.000763 5.355823 4.171961 3.851597 37 H 4.564677 4.627190 4.322442 5.532265 5.581770 38 H 3.997830 2.877104 4.909804 5.046629 4.191061 39 H 3.350239 1.082997 6.584807 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900473 3.399471 1.083103 42 H 3.405888 4.636686 7.082456 4.054123 5.150402 43 H 7.570232 8.315715 2.212043 8.914964 9.572484 44 H 5.562491 4.717740 8.035605 6.057853 5.271282 45 H 9.260545 9.533787 2.740516 10.626436 10.873820 46 H 7.291203 6.553950 2.671806 8.555929 7.924025 47 H 11.250134 11.155532 4.655327 12.615961 12.533501 48 H 9.712329 8.760993 4.630356 10.947197 10.095560 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794145 8.841912 0.000000 24 C 7.834506 2.538387 9.781423 0.000000 25 C 2.090525 7.713334 5.337668 8.010204 0.000000 26 C 8.959496 3.032858 11.088841 1.400356 9.212440 27 C 7.902166 3.763370 9.718275 1.400137 7.715918 28 C 9.988480 4.412961 12.186718 2.421563 10.029649 29 C 9.048577 4.946554 10.948240 2.421653 8.669361 30 C 10.029716 5.208999 12.124591 2.794299 9.784460 31 C 11.260935 6.620430 13.396113 4.229676 10.863955 32 H 4.832242 4.221903 4.843609 5.693702 5.970243 33 H 3.240223 3.838543 6.111539 4.607147 3.883932 34 H 2.645197 4.510096 5.149830 5.945724 4.135850 35 H 6.341661 4.878598 5.739968 4.914658 6.512262 36 H 6.020825 5.792182 4.341072 6.411268 6.495010 37 H 6.910525 4.658436 5.957327 5.393474 7.551778 38 H 3.706799 5.654388 5.090491 5.583087 3.187846 39 H 4.603490 7.258899 3.369686 7.386732 4.193933 40 H 4.714009 8.513593 2.161183 9.971236 6.017742 41 H 5.591626 9.418317 2.143918 9.810250 5.318389 42 H 1.080340 6.927814 4.875580 8.203945 3.149902 43 H 7.620462 1.079855 9.811905 2.943067 8.517483 44 H 3.134654 8.551712 5.900665 8.601788 1.080361 45 H 9.176137 2.746002 11.343091 2.161946 9.653860 46 H 7.212884 4.024200 8.803115 2.146125 6.907921 47 H 10.888751 5.076793 13.182732 3.404427 10.992076 48 H 9.315847 5.884826 11.089125 3.404744 8.698443 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146843 8.074013 7.525286 8.390099 33 H 5.748059 4.815036 6.820933 6.052666 6.952390 34 H 7.012008 6.349758 8.218293 7.659176 8.504239 35 H 6.209184 4.755828 7.159625 5.936208 7.043511 36 H 7.668927 6.417774 8.736830 7.655992 8.732625 37 H 6.493933 5.651904 7.607667 6.898548 7.785607 38 H 6.942329 5.169707 7.782306 6.244718 7.480550 39 H 8.779709 6.966928 9.660025 8.039419 9.332331 40 H 11.148917 10.203326 12.378839 11.530646 12.554982 41 H 11.191961 9.446542 12.120293 10.521544 11.816784 42 H 9.260689 8.437877 10.372101 9.642129 10.546220 43 H 2.930858 4.299480 4.259553 5.300444 5.284325 44 H 9.807576 8.157105 10.517414 8.991276 10.145385 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266287 3.314917 0.000000 34 H 9.868271 2.595271 1.778606 0.000000 35 H 8.292822 3.058508 4.276904 4.727829 0.000000 36 H 10.020028 2.493838 4.742109 4.532871 1.776047 37 H 9.104523 2.475473 4.896663 4.856704 1.774496 38 H 8.646897 4.034886 2.568283 3.478299 3.477091 39 H 10.482623 4.300053 4.508523 4.619378 3.513595 40 H 13.914135 4.513245 6.141338 4.679410 6.470444 41 H 12.962075 5.791038 6.572842 6.161505 5.545213 42 H 11.825825 4.755014 3.634100 2.541518 6.740112 43 H 6.624518 5.157613 4.669500 5.284464 5.936718 44 H 11.129536 6.907437 4.773920 5.187480 7.119735 45 H 4.583949 6.830192 6.005056 7.066064 6.642541 46 H 4.598456 5.585182 4.269271 5.814613 3.952144 47 H 2.675067 8.948880 7.736461 9.076923 8.160390 48 H 2.675714 8.056722 6.502829 8.162313 6.180747 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139672 4.681533 2.399559 0.000000 40 H 4.982743 6.188888 6.023453 4.948185 0.000000 41 H 4.513163 6.280408 4.739075 2.495003 4.297511 42 H 6.247150 7.042435 4.523533 5.259573 4.309725 43 H 6.831117 5.625390 6.642791 8.316912 9.352792 44 H 7.182432 8.308154 3.712039 4.569624 6.816140 45 H 7.950392 6.657819 7.495604 9.291900 11.200527 46 H 5.623785 5.094754 4.210695 5.939479 9.435430 47 H 9.705774 8.494694 8.828887 10.721127 13.289280 48 H 7.925030 7.345157 6.299330 8.004422 11.858919 41 42 43 44 45 41 H 0.000000 42 H 6.047886 0.000000 43 H 10.461523 7.598389 0.000000 44 H 5.549845 4.165655 9.358819 0.000000 45 H 11.635804 9.355279 2.296790 10.330630 0.000000 46 H 8.422854 7.817730 4.765065 7.319329 4.294304 47 H 13.173590 11.225834 4.717124 11.489924 2.455645 48 H 10.456924 10.003130 6.316394 8.897106 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197415859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776085835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.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 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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 2033. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2702 1947. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2866 1257. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003014 -0.000002014 2 9 0.000000300 -0.000002031 -0.000000433 3 9 -0.000000302 0.000001619 0.000000215 4 8 -0.000000263 0.000001513 0.000000449 5 7 0.000000208 -0.000000538 0.000002822 6 7 0.000000059 -0.000000389 -0.000001412 7 7 0.000000028 0.000000424 0.000003611 8 7 0.000000034 -0.000000635 0.000004846 9 7 -0.000000149 0.000001636 -0.000000308 10 6 -0.000000052 0.000000111 0.000000163 11 6 0.000000019 -0.000000324 -0.000001565 12 6 0.000000106 -0.000001107 0.000001257 13 6 -0.000000152 0.000000511 0.000000129 14 6 -0.000000202 0.000000956 -0.000002672 15 6 0.000000149 -0.000001113 -0.000001562 16 6 0.000000149 -0.000000526 -0.000000144 17 6 -0.000000306 0.000002113 0.000000479 18 6 0.000000180 -0.000001331 -0.000001445 19 6 0.000000008 -0.000000258 -0.000000099 20 6 -0.000000363 0.000002477 0.000000447 21 6 0.000000355 -0.000001681 0.000003517 22 6 0.000000371 -0.000002662 -0.000001765 23 6 -0.000000145 0.000001292 0.000000221 24 6 0.000000064 -0.000000624 -0.000001230 25 6 0.000000038 0.000000398 0.000004734 26 6 0.000000254 -0.000001539 -0.000001625 27 6 -0.000000163 0.000000948 -0.000000622 28 6 0.000000154 -0.000000867 -0.000001489 29 6 -0.000000133 0.000001442 -0.000000308 30 6 0.000000014 0.000000571 -0.000000775 31 6 -0.000000470 0.000001275 -0.000000389 32 1 0.000000168 -0.000001181 -0.000001921 33 1 0.000000190 -0.000001286 0.000001331 34 1 0.000000410 -0.000002215 0.000000929 35 1 -0.000000328 0.000001894 -0.000002357 36 1 -0.000000266 0.000001497 -0.000002663 37 1 -0.000000134 0.000000616 -0.000003853 38 1 -0.000000138 0.000001558 0.000001647 39 1 -0.000000463 0.000002947 0.000000633 40 1 0.000000175 -0.000001118 -0.000000283 41 1 -0.000000556 0.000003619 0.000000690 42 1 0.000000414 -0.000002467 0.000003177 43 1 0.000000536 -0.000003745 -0.000001940 44 1 -0.000000164 0.000001386 0.000005604 45 1 0.000000376 -0.000002634 -0.000002173 46 1 -0.000000233 0.000001492 -0.000000299 47 1 0.000000193 -0.000001585 -0.000001703 48 1 -0.000000413 0.000002574 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005604 RMS 0.000001548 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 0.000000112 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= 4.46D-11 DEPred=-2.94D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.15137316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28641 0.71359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87820 A24 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.122011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707108 2.595526 2 9 0 -3.549902 -0.986259 1.770200 3 9 0 -6.992729 -0.953926 -1.394685 4 8 0 -0.814901 0.232491 -1.269211 5 7 0 -2.113615 2.018087 0.699670 6 7 0 1.554234 -1.055074 0.250585 7 7 0 -1.845305 2.724893 -0.422797 8 7 0 -3.653273 3.571430 0.626049 9 7 0 8.627956 0.998988 -1.668094 10 6 0 -1.513031 -0.224052 -0.137163 11 6 0 -0.879500 -1.583697 0.285866 12 6 0 -1.361795 0.816097 1.000593 13 6 0 -2.998513 -0.432732 -0.467575 14 6 0 -0.817885 -2.562549 -0.891186 15 6 0 0.487909 -1.412383 0.896643 16 6 0 -3.943213 -0.798721 0.489564 17 6 0 -3.470735 -0.253380 -1.767723 18 6 0 2.656785 -0.986617 1.076202 19 6 0 -5.286715 -0.979881 0.211883 20 6 0 -4.810251 -0.424944 -2.099531 21 6 0 -3.197521 2.528921 1.301354 22 6 0 2.414575 -1.304180 2.384059 23 6 0 -5.696303 -0.785245 -1.097858 24 6 0 3.951403 -0.574435 0.500172 25 6 0 -2.795533 3.643935 -0.420692 26 6 0 5.149804 -0.724863 1.208834 27 6 0 3.986533 -0.017611 -0.784000 28 6 0 6.354439 -0.319881 0.656965 29 6 0 5.185961 0.388855 -1.347080 30 6 0 6.375617 0.240332 -0.625636 31 6 0 7.621262 0.659686 -1.202540 32 1 0 -1.532485 -2.000838 1.057470 33 1 0 -0.306870 1.078894 1.099849 34 1 0 -1.726907 0.428197 1.950453 35 1 0 -0.157113 -2.177652 -1.668619 36 1 0 -1.813182 -2.713643 -1.315785 37 1 0 -0.436472 -3.528698 -0.552612 38 1 0 -1.008376 1.180261 -1.368683 39 1 0 -2.756867 0.021761 -2.534257 40 1 0 -5.984095 -1.260608 0.990663 41 1 0 -5.164517 -0.283309 -3.113212 42 1 0 -3.605953 2.119116 2.213701 43 1 0 3.099182 -1.311036 3.219136 44 1 0 -2.864402 4.390463 -1.198595 45 1 0 5.151010 -1.172960 2.196261 46 1 0 3.059623 0.094003 -1.333887 47 1 0 7.278057 -0.441038 1.211294 48 1 0 5.205158 0.821724 -2.340799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602032 4.266568 6.291969 0.000000 5 N 5.072404 3.497863 6.084812 2.958294 0.000000 6 N 2.560201 5.325991 8.704465 3.095223 4.806154 7 N 5.961608 4.635465 6.401113 2.826697 1.353329 8 N 7.156759 4.700244 5.976134 4.774608 2.188342 9 N 9.349085 12.808720 15.744663 9.482309 11.046548 10 C 3.851484 2.892721 5.669318 1.406182 2.467423 11 C 2.835114 3.113074 6.371219 2.391856 3.829768 12 C 3.662321 2.937447 6.370067 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419360 2.855175 14 C 3.921583 4.126935 6.400772 2.820489 5.019160 15 C 1.745602 4.153144 7.837111 3.015600 4.309855 16 C 5.232676 1.352736 3.588040 3.734035 3.365409 17 C 6.249063 3.613901 3.610314 2.745548 3.617923 18 C 2.534771 6.245366 9.960896 4.363460 5.650375 19 C 6.540179 2.333433 2.343548 4.864216 4.392529 20 C 7.397008 4.108330 2.353686 4.133337 4.590836 21 C 5.939795 3.563773 5.813988 4.190259 1.340830 22 C 1.715963 6.004405 10.143912 5.112461 5.863372 23 C 7.495023 3.587925 1.340626 4.989311 4.891363 24 C 3.982236 7.619196 11.113438 5.147766 6.598895 25 C 7.097421 5.177622 6.301225 4.034952 2.088924 26 C 4.707195 8.721717 12.420623 6.529544 7.780764 27 C 4.968481 8.016238 11.036024 4.832365 6.599785 28 C 6.081088 9.988960 13.518808 7.444106 8.784979 29 C 6.286964 9.376763 12.252584 6.003404 7.754186 30 C 6.760401 10.283992 13.443599 7.219266 8.774048 31 C 8.191660 11.676525 14.704060 8.447236 10.011568 32 H 2.776256 2.367980 6.076459 3.303956 4.076456 33 H 3.337240 3.902753 7.419957 2.566503 2.075224 34 H 3.340747 2.314409 6.389765 3.352057 2.059551 35 H 4.386972 4.975531 6.949690 2.530020 5.200089 36 H 4.788838 3.939970 5.470881 3.111019 5.151853 37 H 3.828919 4.642510 7.093873 3.847501 5.928562 38 H 5.213365 4.583203 6.353574 0.972417 2.490300 39 H 6.455412 4.491476 4.493675 2.327225 3.854526 40 H 6.946827 2.570650 2.607926 5.835832 5.080860 41 H 8.349692 5.191226 2.597194 4.752425 5.398379 42 H 5.817882 3.137385 5.825314 4.845617 2.128279 43 H 2.453021 6.812872 11.102321 6.152055 6.678625 44 H 8.044399 6.180032 6.756036 4.636181 3.129738 45 H 4.441314 8.713338 12.665435 7.041085 8.074487 46 H 4.896155 7.381609 10.107009 3.877538 5.882164 47 H 6.782587 10.856074 14.515837 8.491321 9.721757 48 H 7.107834 9.839726 12.362706 6.143014 8.014997 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975933 2.255095 0.000000 9 N 7.611704 10.687316 12.755749 0.000000 10 C 3.201416 2.981320 4.423664 10.328562 0.000000 11 C 2.490732 4.472017 5.863862 10.043901 1.558509 12 C 3.545000 2.429675 3.603194 10.341686 1.548958 13 C 4.650868 3.361918 4.202147 11.775647 1.536027 14 C 3.033656 5.406665 6.925830 10.124823 2.553497 15 C 1.296962 4.929692 6.485445 8.868650 2.546497 16 C 5.508607 4.201128 4.381884 12.881053 2.574648 17 C 5.474175 3.649789 4.515821 12.163744 2.547978 18 C 1.379111 6.024211 7.797131 6.865033 4.409209 19 C 6.841472 5.096222 4.853256 14.179856 3.864427 20 C 6.813720 4.639377 4.973771 13.520323 3.842253 21 C 6.043866 2.199907 1.323092 12.288215 3.533510 22 C 2.313861 6.500650 7.980034 7.767280 4.790545 23 C 7.379796 5.254233 5.111403 14.446212 4.328699 24 C 2.457585 6.733443 8.662282 5.389544 5.512622 25 C 6.438306 1.321959 1.355227 11.791856 4.084914 26 C 3.735693 7.968349 9.812845 4.831762 6.815856 27 C 2.839502 6.454621 8.557809 4.833001 5.541320 28 C 4.873153 8.813191 10.737670 3.509159 7.908028 29 C 4.222192 7.466597 9.599691 3.510362 6.834914 30 C 5.068685 8.590561 10.641502 2.595248 7.917388 31 C 6.469993 9.720544 11.787160 1.159870 9.238579 32 H 3.327667 4.962014 5.977795 10.939023 2.141143 33 H 2.956142 2.719292 4.199480 9.354091 2.163952 34 H 3.981900 3.304716 3.917249 10.983755 2.197569 35 H 2.805750 5.332637 7.109190 9.341760 2.828503 36 H 4.067414 5.511455 6.830725 11.087160 2.770795 37 H 3.275188 6.411635 7.883455 10.193533 3.500324 38 H 3.766394 1.995255 4.085600 9.642687 1.934790 39 H 5.244093 3.549103 4.836447 11.459468 2.711754 40 H 7.577359 5.917067 5.377199 15.022876 4.726188 41 H 7.553302 5.225398 5.578973 13.927131 4.711022 42 H 6.368426 3.227689 2.152230 12.883772 3.923942 43 H 3.356289 7.348493 8.726868 7.732307 5.806788 44 H 7.160890 2.101082 2.149991 11.991532 4.924083 45 H 4.091008 8.426218 10.123744 5.633805 7.124236 46 H 2.469236 5.640035 7.810046 5.651285 4.737349 47 H 5.836279 9.794341 11.659176 3.490957 8.896553 48 H 4.854574 7.550484 9.738320 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897988 3.869877 2.494857 0.000000 16 C 3.169230 3.087476 1.393743 3.845158 4.491897 17 C 3.563912 3.640739 1.394828 3.624664 4.910498 18 C 3.672389 4.405051 5.888330 4.292727 2.217553 19 C 4.449001 4.387778 2.448857 4.867447 5.831143 20 C 4.741691 4.800292 2.438388 4.687050 6.166246 21 C 4.828878 2.528658 3.455446 6.032658 5.411105 22 C 3.915542 4.546485 6.180029 4.770694 2.436423 23 C 5.074821 5.075013 2.792775 5.196199 6.528079 24 C 4.939854 5.514896 7.018401 5.351128 3.585406 25 C 5.612357 3.474525 4.081987 6.530919 6.171119 26 C 6.159705 6.694688 8.324108 6.587905 4.722649 27 C 5.222597 5.699514 7.004522 5.437888 4.124357 28 C 7.352878 7.806971 9.420990 7.672585 5.972201 29 C 6.583866 6.969018 8.272494 6.705579 5.509124 30 C 7.536222 7.927400 9.399591 7.724838 6.301897 31 C 8.916898 9.250599 10.701083 9.038746 7.719117 32 H 1.093512 2.822675 2.633241 2.150217 2.110482 33 H 2.842510 1.091687 3.462192 4.181562 2.622866 34 H 2.745299 1.089040 2.864444 4.224428 3.066539 35 H 2.166711 4.187898 3.544123 1.090488 2.753590 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726465 38 H 3.223912 2.423013 2.715583 3.777951 3.753981 39 H 3.749013 3.882313 2.129819 3.624637 4.935221 40 H 5.163140 5.067392 3.424257 5.650322 6.474466 41 H 5.621931 5.709008 3.422469 5.387536 7.021656 42 H 4.986073 2.864566 3.751021 6.271494 5.564696 43 H 4.950589 5.417283 7.179495 5.814159 3.496140 44 H 6.467925 4.457617 4.880122 7.254454 7.021469 45 H 6.339192 6.913942 8.605736 6.862287 4.846735 46 H 4.577660 5.051748 6.142391 4.721051 3.722657 47 H 8.289018 8.733375 10.412808 8.629340 6.866486 48 H 7.050424 7.368162 8.507812 7.059159 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.795001 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505462 4.151515 6.832466 4.226508 4.784584 22 C 6.653275 7.278623 1.367481 8.008332 8.548319 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767532 1.475717 9.251503 9.140426 25 C 4.677919 4.178451 7.308247 5.290162 4.840802 26 C 9.121719 9.132135 2.510230 10.487129 10.499426 27 C 8.069261 7.525566 2.483456 9.376080 8.903929 28 C 10.310138 10.120157 3.780601 11.668340 11.500418 29 C 9.387514 8.690672 3.763104 10.676176 10.057470 30 C 10.430798 9.924654 4.269821 11.755864 11.302150 31 C 11.778253 11.143856 5.705175 13.088340 12.510937 32 H 2.753037 3.846055 4.310333 3.981408 4.815999 33 H 4.137738 4.473026 3.612498 5.461308 5.725208 34 H 2.924301 4.162970 4.688578 4.204467 5.161127 35 H 4.570969 3.833110 4.107387 5.593188 4.990928 36 H 3.385741 3.000771 5.355821 4.171946 3.851601 37 H 4.564661 4.627197 4.322436 5.532248 5.581773 38 H 3.997839 2.877111 4.909809 5.046641 4.191071 39 H 3.350238 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900482 3.399471 1.083103 42 H 3.405902 4.636676 7.082469 4.054136 5.150393 43 H 7.570229 8.315721 2.212042 8.914959 9.572488 44 H 5.562495 4.717714 8.035620 6.057858 5.271258 45 H 9.260548 9.533796 2.740514 10.626435 10.873825 46 H 7.291203 6.553966 2.671806 8.555933 7.924042 47 H 11.250144 11.155550 4.655327 12.615969 12.533516 48 H 9.712337 8.761015 4.630356 10.947208 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794145 8.841910 0.000000 24 C 7.834527 2.538386 9.781429 0.000000 25 C 2.090524 7.713346 5.337664 8.010230 0.000000 26 C 8.959548 3.032861 11.088846 1.400356 9.212499 27 C 7.902162 3.763365 9.718286 1.400137 7.715915 28 C 9.988536 4.412962 12.186728 2.421563 10.029715 29 C 9.048583 4.946550 10.948255 2.421653 8.669371 30 C 10.029751 5.208996 12.124605 2.794298 9.784504 31 C 11.260976 6.620428 13.396131 4.229675 10.864008 32 H 4.832240 4.221901 4.843603 5.693701 5.970236 33 H 3.240223 3.838555 6.111540 4.607168 3.883932 34 H 2.645199 4.510102 5.149830 5.945737 4.135851 35 H 6.341660 4.878599 5.739964 4.914657 6.512255 36 H 6.020821 5.792181 4.341065 6.411267 6.494999 37 H 6.910523 4.658432 5.957319 5.393466 7.551771 38 H 3.706796 5.654389 5.090503 5.583098 3.187838 39 H 4.603470 7.258909 3.369686 7.386751 4.193899 40 H 4.714028 8.513584 2.161183 9.971235 6.017757 41 H 5.591610 9.418323 2.143918 9.810264 5.318363 42 H 1.080340 6.927824 4.875582 8.203964 3.149902 43 H 7.620474 1.079855 9.811904 2.943065 8.517497 44 H 3.134654 8.551724 5.900658 8.601815 1.080361 45 H 9.176205 2.746009 11.343092 2.161946 9.653936 46 H 7.212848 4.024194 8.803126 2.146125 6.907880 47 H 10.888824 5.076796 13.182742 3.404427 10.992161 48 H 9.315837 5.884821 11.089144 3.404744 8.698434 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804705 6.146850 8.074007 7.525291 8.390099 33 H 5.748105 4.815031 6.820979 6.052669 6.952418 34 H 7.012040 6.349754 8.218326 7.659178 8.504259 35 H 6.209163 4.755852 7.159606 5.936227 7.043509 36 H 7.668906 6.417794 8.736811 7.656009 8.732623 37 H 6.493895 5.651925 7.607632 6.898562 7.785594 38 H 6.942354 5.169707 7.782334 6.244726 7.480571 39 H 8.779728 6.966950 9.660047 8.039444 9.332356 40 H 11.148916 10.203328 12.378843 11.530652 12.554988 41 H 11.191974 9.446563 12.120310 10.521569 11.816807 42 H 9.260738 8.437871 10.372153 9.642133 10.546251 43 H 2.930864 4.299470 4.259555 5.300435 5.284320 44 H 9.807639 8.157103 10.517484 8.991288 10.145434 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266318 3.314917 0.000000 34 H 9.868294 2.595271 1.778606 0.000000 35 H 8.292818 3.058508 4.276906 4.727831 0.000000 36 H 10.020025 2.493836 4.742109 4.532870 1.776047 37 H 9.104508 2.475472 4.896665 4.856704 1.774496 38 H 8.646922 4.034885 2.568275 3.478297 3.477095 39 H 10.482651 4.300060 4.508518 4.619375 3.513612 40 H 13.914145 4.513229 6.141342 4.679414 6.470430 41 H 12.962101 5.791040 6.572838 6.161502 5.545222 42 H 11.825862 4.755015 3.634100 2.541520 6.740113 43 H 6.624513 5.157613 4.669511 5.284470 5.936719 44 H 11.129594 6.907428 4.773919 5.187480 7.119725 45 H 4.583949 6.830177 6.005116 7.066107 6.642504 46 H 4.598456 5.585195 4.269234 5.814589 3.952196 47 H 2.675066 8.948871 7.736519 9.076965 8.160360 48 H 2.675714 8.056731 6.502818 8.162306 6.180780 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813246 0.000000 39 H 3.139690 4.681550 2.399563 0.000000 40 H 4.982723 6.188865 6.023465 4.948184 0.000000 41 H 4.513171 6.280416 4.739084 2.495002 4.297512 42 H 6.247149 7.042436 4.523532 5.259558 4.309747 43 H 6.831115 5.625386 6.642792 8.316922 9.352784 44 H 7.182418 8.308144 3.712030 4.569586 6.816153 45 H 7.950354 6.657759 7.495633 9.291914 11.200523 46 H 5.623827 5.094805 4.210675 5.939500 9.435431 47 H 9.705745 8.494644 8.828922 10.721149 13.289284 48 H 7.925060 7.345188 6.299331 8.004449 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461528 7.598400 0.000000 44 H 5.549814 4.165655 9.358834 0.000000 45 H 11.635810 9.355345 2.296810 10.330709 0.000000 46 H 8.422876 7.817697 4.765052 7.319286 4.294303 47 H 13.173606 11.225903 4.717131 11.490015 2.455647 48 H 10.456954 10.003119 6.316382 8.897097 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190135774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768805794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 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 0.000000331 -0.000002734 -0.000001881 2 9 0.000000278 -0.000002029 -0.000000232 3 9 -0.000000183 0.000001682 0.000000260 4 8 -0.000000319 0.000001003 0.000000547 5 7 0.000000218 -0.000000751 0.000003168 6 7 -0.000000062 -0.000000324 -0.000001286 7 7 -0.000000613 0.000000369 0.000003397 8 7 0.000000198 -0.000000964 0.000004613 9 7 -0.000000415 0.000001731 -0.000000200 10 6 0.000000085 0.000000192 0.000000018 11 6 -0.000000029 -0.000000281 -0.000001487 12 6 0.000000364 -0.000001221 0.000001261 13 6 0.000000011 0.000000556 -0.000000031 14 6 -0.000000144 0.000001034 -0.000002717 15 6 0.000000284 -0.000001310 -0.000001823 16 6 0.000000019 -0.000000402 -0.000000162 17 6 -0.000000302 0.000002028 0.000000429 18 6 0.000000181 -0.000001074 -0.000001449 19 6 -0.000000013 -0.000000210 -0.000000117 20 6 -0.000000326 0.000002422 0.000000503 21 6 0.000000178 -0.000001403 0.000003425 22 6 0.000000444 -0.000003157 -0.000001886 23 6 -0.000000253 0.000001292 0.000000219 24 6 0.000000101 -0.000000647 -0.000001265 25 6 0.000000244 0.000001019 0.000004923 26 6 0.000000190 -0.000001478 -0.000001667 27 6 -0.000000076 0.000000803 -0.000000652 28 6 0.000000020 -0.000000920 -0.000001349 29 6 -0.000000286 0.000001364 -0.000000335 30 6 -0.000000166 0.000000611 -0.000000735 31 6 0.000000059 0.000001279 -0.000000600 32 1 0.000000208 -0.000001216 -0.000001854 33 1 0.000000365 -0.000001381 0.000001474 34 1 0.000000301 -0.000002193 0.000000841 35 1 -0.000000314 0.000001877 -0.000002370 36 1 -0.000000253 0.000001498 -0.000002672 37 1 -0.000000126 0.000000608 -0.000003877 38 1 -0.000000405 0.000001607 0.000001638 39 1 -0.000000310 0.000002978 0.000000620 40 1 0.000000169 -0.000001062 -0.000000279 41 1 -0.000000541 0.000003616 0.000000692 42 1 0.000000483 -0.000002485 0.000003144 43 1 0.000000552 -0.000003726 -0.000001930 44 1 -0.000000156 0.000001406 0.000005655 45 1 0.000000384 -0.000002579 -0.000002105 46 1 -0.000000233 0.000001453 -0.000000331 47 1 0.000000241 -0.000001485 -0.000001646 48 1 -0.000000383 0.000002604 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000102 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.68D-11 DEPred=-7.12D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.48537199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73791 0.26209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 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0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.773538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707106 2.595526 2 9 0 -3.549909 -0.986252 1.770200 3 9 0 -6.992727 -0.953921 -1.394694 4 8 0 -0.814902 0.232486 -1.269211 5 7 0 -2.113613 2.018085 0.699675 6 7 0 1.554233 -1.055077 0.250584 7 7 0 -1.845304 2.724895 -0.422790 8 7 0 -3.653267 3.571433 0.626063 9 7 0 8.627953 0.998991 -1.668098 10 6 0 -1.513031 -0.224055 -0.137162 11 6 0 -0.879501 -1.583701 0.285866 12 6 0 -1.361794 0.816094 1.000594 13 6 0 -2.998513 -0.432734 -0.467576 14 6 0 -0.817886 -2.562552 -0.891187 15 6 0 0.487909 -1.412387 0.896642 16 6 0 -3.943216 -0.798717 0.489562 17 6 0 -3.470731 -0.253383 -1.767726 18 6 0 2.656783 -0.986617 1.076201 19 6 0 -5.286717 -0.979876 0.211879 20 6 0 -4.810247 -0.424946 -2.099536 21 6 0 -3.197517 2.528919 1.301362 22 6 0 2.414574 -1.304182 2.384059 23 6 0 -5.696302 -0.785242 -1.097865 24 6 0 3.951401 -0.574435 0.500170 25 6 0 -2.795527 3.643943 -0.420677 26 6 0 5.149801 -0.724847 1.208839 27 6 0 3.986533 -0.017624 -0.784007 28 6 0 6.354436 -0.319865 0.656969 29 6 0 5.185960 0.388842 -1.347088 30 6 0 6.375615 0.240333 -0.625639 31 6 0 7.621259 0.659688 -1.202543 32 1 0 -1.532485 -2.000842 1.057470 33 1 0 -0.306868 1.078888 1.099850 34 1 0 -1.726906 0.428193 1.950453 35 1 0 -0.157116 -2.177654 -1.668620 36 1 0 -1.813183 -2.713647 -1.315784 37 1 0 -0.436472 -3.528701 -0.552614 38 1 0 -1.008381 1.180255 -1.368686 39 1 0 -2.756860 0.021756 -2.534257 40 1 0 -5.984100 -1.260599 0.990657 41 1 0 -5.164510 -0.283311 -3.113218 42 1 0 -3.605949 2.119111 2.213708 43 1 0 3.099181 -1.311037 3.219136 44 1 0 -2.864394 4.390476 -1.198576 45 1 0 5.151006 -1.172932 2.196271 46 1 0 3.059624 0.093979 -1.333899 47 1 0 7.278052 -0.441010 1.211303 48 1 0 5.205158 0.821701 -2.340811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602029 4.266568 6.291965 0.000000 5 N 5.072398 3.497858 6.084814 2.958298 0.000000 6 N 2.560201 5.325996 8.704464 3.095222 4.806153 7 N 5.961604 4.635461 6.401113 2.826705 1.353329 8 N 7.156751 4.700237 5.976143 4.774615 2.188342 9 N 9.349086 12.808724 15.744658 9.482308 11.046545 10 C 3.851481 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113081 6.371220 2.391855 3.829770 12 C 3.662315 2.937447 6.370068 2.406596 1.449334 13 C 5.013321 2.370245 4.133392 2.419358 2.855177 14 C 3.921585 4.126942 6.400771 2.820487 5.019162 15 C 1.745602 4.153151 7.837112 3.015600 4.309855 16 C 5.232679 1.352736 3.588040 3.734034 3.365408 17 C 6.249060 3.613902 3.610313 2.745544 3.617928 18 C 2.534771 6.245371 9.960896 4.363459 5.650371 19 C 6.540182 2.333433 2.343548 4.864214 4.392528 20 C 7.397007 4.108330 2.353686 4.133332 4.590841 21 C 5.939788 3.563765 5.813993 4.190263 1.340830 22 C 1.715963 6.004411 10.143913 5.112460 5.863368 23 C 7.495025 3.587925 1.340626 4.989307 4.891365 24 C 3.982236 7.619201 11.113436 5.147764 6.598891 25 C 7.097415 5.177619 6.301234 4.034963 2.088925 26 C 4.707195 8.721721 12.420622 6.529541 7.780753 27 C 4.968482 8.016244 11.036020 4.832366 6.599789 28 C 6.081088 9.988963 13.518805 7.444103 8.784969 29 C 6.286964 9.376768 12.252579 6.003404 7.754189 30 C 6.760402 10.283996 13.443595 7.219264 8.774044 31 C 8.191660 11.676529 14.704056 8.447235 10.011564 32 H 2.776256 2.367989 6.076462 3.303956 4.076457 33 H 3.337231 3.902754 7.419958 2.566505 2.075226 34 H 3.340741 2.314408 6.389767 3.352058 2.059550 35 H 4.386974 4.975537 6.949686 2.530017 5.200090 36 H 4.788840 3.939976 5.470880 3.111018 5.151857 37 H 3.828923 4.642520 7.093875 3.847499 5.928564 38 H 5.213364 4.583200 6.353564 0.972417 2.490305 39 H 6.455406 4.491476 4.493675 2.327219 3.854532 40 H 6.946833 2.570650 2.607926 5.835830 5.080857 41 H 8.349689 5.191227 2.597194 4.752420 5.398384 42 H 5.817873 3.137375 5.825320 4.845619 2.128278 43 H 2.453021 6.812877 11.102323 6.152054 6.678620 44 H 8.044394 6.180030 6.756047 4.636193 3.129739 45 H 4.441315 8.713341 12.665435 7.041082 8.074471 46 H 4.896156 7.381616 10.107005 3.877541 5.882176 47 H 6.782586 10.856076 14.515834 8.491317 9.721743 48 H 7.107835 9.839731 12.362701 6.143015 8.015005 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975933 2.255094 0.000000 9 N 7.611705 10.687313 12.755744 0.000000 10 C 3.201415 2.981324 4.423669 10.328561 0.000000 11 C 2.490732 4.472021 5.863865 10.043901 1.558509 12 C 3.544998 2.429676 3.603195 10.341683 1.548958 13 C 4.650867 3.361922 4.202154 11.775644 1.536026 14 C 3.033656 5.406670 6.925836 10.124823 2.553497 15 C 1.296962 4.929695 6.485446 8.868650 2.546496 16 C 5.508609 4.201127 4.381884 12.881053 2.574649 17 C 5.474171 3.649795 4.515834 12.163738 2.547977 18 C 1.379111 6.024209 7.797126 6.865033 4.409207 19 C 6.841473 5.096220 4.853258 14.179854 3.864428 20 C 6.813717 4.639381 4.973784 13.520316 3.842252 21 C 6.043864 2.199906 1.323092 12.288210 3.533512 22 C 2.313861 6.500648 7.980029 7.767281 4.790544 23 C 7.379795 5.254234 5.111412 14.446208 4.328699 24 C 2.457585 6.733441 8.662277 5.389545 5.512620 25 C 6.438307 1.321959 1.355227 11.791850 4.084921 26 C 3.735694 7.968339 9.812831 4.831762 6.815852 27 C 2.839502 6.454627 8.557813 4.833001 5.541320 28 C 4.873154 8.813182 10.737656 3.509159 7.908025 29 C 4.222191 7.466602 9.599695 3.510362 6.834914 30 C 5.068686 8.590559 10.641496 2.595248 7.917386 31 C 6.469993 9.720541 11.787154 1.159870 9.238577 32 H 3.327667 4.962018 5.977798 10.939023 2.141144 33 H 2.956139 2.719294 4.199481 9.354087 2.163952 34 H 3.981899 3.304716 3.917248 10.983753 2.197568 35 H 2.805751 5.332641 7.109194 9.341762 2.828501 36 H 4.067414 5.511462 6.830732 11.087161 2.770796 37 H 3.275187 6.411640 7.883460 10.193533 3.500324 38 H 3.766396 1.995263 4.085607 9.642688 1.934789 39 H 5.244086 3.549111 4.836463 11.459459 2.711752 40 H 7.577362 5.917063 5.377197 15.022877 4.726189 41 H 7.553297 5.225403 5.578990 13.927121 4.711021 42 H 6.368423 3.227688 2.152230 12.883767 3.923942 43 H 3.356289 7.348490 8.726860 7.732308 5.806786 44 H 7.160893 2.101082 2.149991 11.991525 4.924091 45 H 4.091010 8.426203 10.123724 5.633805 7.124231 46 H 2.469234 5.640050 7.810060 5.651285 4.737352 47 H 5.836280 9.794327 11.659157 3.490957 8.896548 48 H 4.854573 7.550495 9.738330 3.492778 7.147289 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897988 3.869877 2.494857 0.000000 16 C 3.169234 3.087476 1.393743 3.845161 4.491900 17 C 3.563911 3.640740 1.394828 3.624661 4.910496 18 C 3.672389 4.405048 5.888329 4.292728 2.217553 19 C 4.449004 4.387779 2.448857 4.867450 5.831146 20 C 4.741690 4.800293 2.438388 4.687047 6.166245 21 C 4.828879 2.528658 3.455449 6.032660 5.411105 22 C 3.915542 4.546482 6.180029 4.770694 2.436423 23 C 5.074822 5.075014 2.792774 5.196199 6.528079 24 C 4.939854 5.514892 7.018399 5.351129 3.585406 25 C 5.612363 3.474526 4.081996 6.530928 6.171122 26 C 6.159707 6.694679 8.324105 6.587910 4.722650 27 C 5.222596 5.699516 7.004521 5.437884 4.124357 28 C 7.352879 7.806963 9.420987 7.672589 5.972201 29 C 6.583865 6.969020 8.272492 6.705575 5.509123 30 C 7.536222 7.927397 9.399589 7.724839 6.301897 31 C 8.916899 9.250596 10.701081 9.038747 7.719117 32 H 1.093512 2.822675 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066538 35 H 2.166711 4.187897 3.544121 1.090488 2.753590 36 H 2.171135 4.245990 2.706849 1.092579 3.447192 37 H 2.163874 4.705945 4.019490 1.092498 2.726464 38 H 3.223911 2.423015 2.715577 3.777948 3.753983 39 H 3.749009 3.882313 2.129819 3.624631 4.935216 40 H 5.163144 5.067393 3.424257 5.650326 6.474471 41 H 5.621929 5.709009 3.422468 5.387532 7.021654 42 H 4.986072 2.864565 3.751023 6.271494 5.564694 43 H 4.950588 5.417279 7.179494 5.814160 3.496140 44 H 6.467933 4.457618 4.880133 7.254466 7.021473 45 H 6.339195 6.913930 8.605733 6.862296 4.846736 46 H 4.577658 5.051756 6.142391 4.721042 3.722657 47 H 8.289020 8.733364 10.412805 8.629347 6.866487 48 H 7.050423 7.368166 8.507810 7.059153 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505460 4.151524 6.832461 4.226508 4.784592 22 C 6.653278 7.278620 1.367481 8.008335 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897809 7.767526 1.475717 9.251504 9.140421 25 C 4.677922 4.178467 7.308243 5.290165 4.840818 26 C 9.121720 9.132129 2.510230 10.487129 10.499421 27 C 8.069262 7.525561 2.483457 9.376080 8.903924 28 C 10.310138 10.120151 3.780601 11.668340 11.500413 29 C 9.387515 8.690666 3.763104 10.676176 10.057464 30 C 10.430798 9.924648 4.269821 11.755863 11.302144 31 C 11.778253 11.143849 5.705175 13.088339 12.510930 32 H 2.753043 3.846055 4.310333 3.981414 4.816001 33 H 4.137738 4.473026 3.612492 5.461309 5.725208 34 H 2.924302 4.162971 4.688575 4.204468 5.161129 35 H 4.570970 3.833104 4.107388 5.593188 4.990922 36 H 3.385745 3.000769 5.355822 4.171948 3.851598 37 H 4.564668 4.627195 4.322437 5.532254 5.581771 38 H 3.997833 2.877102 4.909810 5.046633 4.191061 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405899 4.636683 7.082464 4.054136 5.150401 43 H 7.570231 8.315718 2.212043 8.914962 9.572486 44 H 5.562498 4.717732 8.035617 6.057863 5.271276 45 H 9.260549 9.533792 2.740514 10.626436 10.873822 46 H 7.291206 6.553961 2.671807 8.555934 7.924036 47 H 11.250143 11.155543 4.655327 12.615968 12.533511 48 H 9.712338 8.761009 4.630357 10.947207 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881894 0.000000 23 C 4.794150 8.841911 0.000000 24 C 7.834523 2.538386 9.781427 0.000000 25 C 2.090524 7.713342 5.337673 8.010225 0.000000 26 C 8.959536 3.032860 11.088844 1.400356 9.212485 27 C 7.902166 3.763367 9.718283 1.400137 7.715920 28 C 9.988524 4.412961 12.186726 2.421563 10.029701 29 C 9.048586 4.946551 10.948251 2.421653 8.669374 30 C 10.029746 5.208997 12.124602 2.794299 9.784498 31 C 11.260972 6.620429 13.396127 4.229676 10.864002 32 H 4.832240 4.221901 4.843606 5.693701 5.970242 33 H 3.240224 3.838549 6.111541 4.607162 3.883933 34 H 2.645197 4.510099 5.149832 5.945734 4.135850 35 H 6.341661 4.878601 5.739961 4.914659 6.512263 36 H 6.020825 5.792181 4.341064 6.411268 6.495011 37 H 6.910525 4.658432 5.957320 5.393466 7.551779 38 H 3.706801 5.654391 5.090493 5.583099 3.187848 39 H 4.603479 7.258903 3.369686 7.386742 4.193918 40 H 4.714025 8.513589 2.161183 9.971238 6.017757 41 H 5.591620 9.418319 2.143918 9.810258 5.318381 42 H 1.080340 6.927818 4.875588 8.203959 3.149902 43 H 7.620468 1.079855 9.811904 2.943065 8.517491 44 H 3.134654 8.551719 5.900669 8.601810 1.080361 45 H 9.176187 2.746006 11.343091 2.161946 9.653916 46 H 7.212860 4.024196 8.803123 2.146125 6.907895 47 H 10.888808 5.076795 13.182739 3.404427 10.992142 48 H 9.315845 5.884822 11.089139 3.404744 8.698444 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525290 8.390099 33 H 5.748093 4.815033 6.820969 6.052671 6.952414 34 H 7.012032 6.349757 8.218319 7.659180 8.504257 35 H 6.209169 4.755848 7.159612 5.936223 7.043511 36 H 7.668911 6.417791 8.736816 7.656006 8.732624 37 H 6.493902 5.651918 7.607638 6.898557 7.785595 38 H 6.942352 5.169712 7.782333 6.244731 7.480572 39 H 8.779720 6.966941 9.660038 8.039435 9.332347 40 H 11.148919 10.203330 12.378844 11.530653 12.554989 41 H 11.191967 9.446554 12.120303 10.521560 11.816798 42 H 9.260725 8.437874 10.372141 9.642135 10.546246 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807625 8.157108 10.517470 8.991292 10.145428 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266314 3.314916 0.000000 34 H 9.868291 2.595270 1.778606 0.000000 35 H 8.292820 3.058508 4.276905 4.727829 0.000000 36 H 10.020026 2.493837 4.742109 4.532870 1.776047 37 H 9.104508 2.475473 4.896663 4.856704 1.774496 38 H 8.646923 4.034885 2.568281 3.478299 3.477091 39 H 10.482642 4.300059 4.508517 4.619375 3.513603 40 H 13.914145 4.513236 6.141343 4.679416 6.470432 41 H 12.962092 5.791041 6.572839 6.161503 5.545214 42 H 11.825858 4.755013 3.634100 2.541518 6.740113 43 H 6.624515 5.157612 4.669505 5.284467 5.936720 44 H 11.129588 6.907436 4.773921 5.187480 7.119735 45 H 4.583949 6.830180 6.005099 7.066095 6.642515 46 H 4.598456 5.585194 4.269244 5.814597 3.952186 47 H 2.675067 8.948872 7.736506 9.076956 8.160368 48 H 2.675714 8.056730 6.502824 8.162310 6.180773 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139687 4.681544 2.399553 0.000000 40 H 4.982727 6.188872 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739074 2.495003 4.297512 42 H 6.247150 7.042436 4.523534 5.259565 4.309745 43 H 6.831116 5.625387 6.642794 8.316916 9.352789 44 H 7.182433 8.308155 3.712040 4.569608 6.816154 45 H 7.950363 6.657772 7.495629 9.291906 11.200526 46 H 5.623820 5.094792 4.210685 5.939492 9.435433 47 H 9.705752 8.494653 8.828919 10.721140 13.289285 48 H 7.925054 7.345178 6.299338 8.004440 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047883 0.000000 43 H 10.461525 7.598393 0.000000 44 H 5.549835 4.165655 9.358828 0.000000 45 H 11.635805 9.355326 2.296804 10.330689 0.000000 46 H 8.422868 7.817707 4.765056 7.319302 4.294303 47 H 13.173599 11.225887 4.717129 11.489995 2.455646 48 H 10.456944 10.003126 6.316385 8.897108 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188539547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767209677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2286 1766. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000499 -0.000003259 -0.000002018 2 9 0.000000320 -0.000002000 -0.000000455 3 9 -0.000000251 0.000001673 0.000000246 4 8 -0.000000074 0.000001693 0.000000586 5 7 0.000000086 -0.000000886 0.000002391 6 7 0.000000149 -0.000000387 -0.000001391 7 7 0.000000274 0.000000667 0.000003743 8 7 0.000000202 -0.000000549 0.000005048 9 7 -0.000000292 0.000001761 -0.000000259 10 6 -0.000000133 0.000000191 0.000000131 11 6 0.000000021 -0.000000330 -0.000001526 12 6 0.000000158 -0.000001112 0.000001232 13 6 -0.000000158 0.000000590 0.000000242 14 6 -0.000000196 0.000000977 -0.000002689 15 6 0.000000057 -0.000000819 -0.000001541 16 6 0.000000073 -0.000000557 -0.000000073 17 6 -0.000000355 0.000002053 0.000000358 18 6 0.000000241 -0.000001434 -0.000001485 19 6 0.000000046 -0.000000197 -0.000000096 20 6 -0.000000378 0.000002432 0.000000475 21 6 0.000000319 -0.000001518 0.000003733 22 6 0.000000378 -0.000002590 -0.000001824 23 6 -0.000000199 0.000001323 0.000000191 24 6 0.000000064 -0.000000688 -0.000001267 25 6 -0.000000105 0.000000018 0.000004449 26 6 0.000000136 -0.000001523 -0.000001663 27 6 -0.000000145 0.000000808 -0.000000528 28 6 0.000000130 -0.000000923 -0.000001323 29 6 -0.000000305 0.000001466 -0.000000365 30 6 -0.000000152 0.000000596 -0.000000733 31 6 -0.000000064 0.000001258 -0.000000542 32 1 0.000000132 -0.000001242 -0.000001905 33 1 0.000000179 -0.000001245 0.000001374 34 1 0.000000352 -0.000002288 0.000000899 35 1 -0.000000312 0.000001888 -0.000002351 36 1 -0.000000257 0.000001501 -0.000002677 37 1 -0.000000143 0.000000615 -0.000003849 38 1 -0.000000153 0.000001551 0.000001631 39 1 -0.000000516 0.000002871 0.000000618 40 1 0.000000162 -0.000001080 -0.000000292 41 1 -0.000000554 0.000003618 0.000000697 42 1 0.000000381 -0.000002506 0.000003187 43 1 0.000000534 -0.000003723 -0.000001945 44 1 -0.000000158 0.000001399 0.000005606 45 1 0.000000387 -0.000002646 -0.000002167 46 1 -0.000000231 0.000001487 -0.000000311 47 1 0.000000237 -0.000001556 -0.000001705 48 1 -0.000000386 0.000002620 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000764 RMS 0.000000106 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= -1.50D-11 DEPred=-1.77D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.80180752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 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-1.02913 D11 1.05638 -0.00000 0.00000 -0.00000 -0.00000 1.05638 D12 3.12031 0.00000 0.00000 -0.00000 -0.00000 3.12030 D13 1.97101 0.00000 0.00000 -0.00001 -0.00001 1.97100 D14 -2.22667 -0.00000 0.00000 -0.00001 -0.00001 -2.22668 D15 -0.16274 0.00000 0.00000 -0.00001 -0.00001 -0.16275 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13110 0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00001 0.00001 -3.02844 D19 0.11917 0.00000 0.00000 0.00001 0.00001 0.11918 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 0.00000 0.00000 0.00001 0.00001 -3.13914 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12649 -0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00001 -0.00001 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91640 -0.00000 0.00000 -0.00000 -0.00000 -0.91640 D31 1.25402 -0.00000 0.00000 -0.00000 -0.00000 1.25402 D32 -2.98333 -0.00000 0.00000 -0.00000 -0.00000 -2.98333 D33 -2.98704 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D34 -0.81662 0.00000 0.00000 -0.00000 -0.00000 -0.81662 D35 1.22922 0.00000 0.00000 -0.00000 -0.00000 1.22922 D36 1.17952 0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93325 0.00000 0.00000 0.00000 0.00000 -2.93325 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.23226 -0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85181 0.00000 0.00000 -0.00000 -0.00000 -0.85181 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95878 D42 -2.99638 -0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 -0.00000 0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20563 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0.00001 -2.17189 D66 0.96044 -0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10449 0.00000 0.00000 0.00001 0.00001 -0.10448 D68 3.02785 -0.00000 0.00000 0.00000 0.00000 3.02786 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 0.00000 0.00000 -0.00000 -0.00000 0.01548 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00001 0.00001 0.00331 D86 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12315 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92755 0.00000 0.00000 0.00008 0.00008 -2.92747 D90 0.21572 0.00000 0.00000 0.00008 0.00008 0.21580 D91 0.22897 0.00000 0.00000 0.00009 0.00009 0.22905 D92 -2.91095 0.00000 0.00000 0.00009 0.00009 -2.91086 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00001 0.00001 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.494656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760052 -1.707101 2.595535 2 9 0 -3.549898 -0.986252 1.770207 3 9 0 -6.992728 -0.953941 -1.394675 4 8 0 -0.814901 0.232483 -1.269213 5 7 0 -2.113616 2.018094 0.699651 6 7 0 1.554234 -1.055067 0.250592 7 7 0 -1.845302 2.724892 -0.422820 8 7 0 -3.653283 3.571427 0.626005 9 7 0 8.627957 0.998989 -1.668091 10 6 0 -1.513030 -0.224051 -0.137161 11 6 0 -0.879499 -1.583693 0.285879 12 6 0 -1.361796 0.816108 1.000586 13 6 0 -2.998513 -0.432735 -0.467571 14 6 0 -0.817884 -2.562554 -0.891166 15 6 0 0.487910 -1.412375 0.896653 16 6 0 -3.943211 -0.798721 0.489570 17 6 0 -3.470736 -0.253388 -1.767720 18 6 0 2.656786 -0.986613 1.076207 19 6 0 -5.286712 -0.979886 0.211892 20 6 0 -4.810252 -0.424956 -2.099526 21 6 0 -3.197529 2.528927 1.301322 22 6 0 2.414580 -1.304176 2.384065 23 6 0 -5.696302 -0.785256 -1.097851 24 6 0 3.951404 -0.574432 0.500175 25 6 0 -2.795536 3.643928 -0.420731 26 6 0 5.149816 -0.724943 1.208802 27 6 0 3.986522 -0.017526 -0.783961 28 6 0 6.354451 -0.319961 0.656933 29 6 0 5.185950 0.388942 -1.347041 30 6 0 6.375617 0.240335 -0.625632 31 6 0 7.621263 0.659688 -1.202537 32 1 0 -1.532484 -2.000828 1.057486 33 1 0 -0.306871 1.078904 1.099842 34 1 0 -1.726910 0.428215 1.950448 35 1 0 -0.157112 -2.177663 -1.668601 36 1 0 -1.813181 -2.713652 -1.315763 37 1 0 -0.436471 -3.528700 -0.552584 38 1 0 -1.008377 1.180252 -1.368693 39 1 0 -2.756869 0.021752 -2.534255 40 1 0 -5.984091 -1.260612 0.990672 41 1 0 -5.164520 -0.283325 -3.113206 42 1 0 -3.605966 2.119127 2.213670 43 1 0 3.099190 -1.311027 3.219140 44 1 0 -2.864403 4.390449 -1.198641 45 1 0 5.151028 -1.173108 2.196198 46 1 0 3.059603 0.094151 -1.333821 47 1 0 7.278078 -0.441183 1.211233 48 1 0 5.205138 0.821876 -2.340732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602036 4.266567 6.291970 0.000000 5 N 5.072418 3.497869 6.084811 2.958292 0.000000 6 N 2.560201 5.325987 8.704464 3.095221 4.806153 7 N 5.961619 4.635473 6.401118 2.826696 1.353329 8 N 7.156775 4.700247 5.976118 4.774600 2.188342 9 N 9.349083 12.808717 15.744665 9.482310 11.046546 10 C 3.851489 2.892721 5.669318 1.406182 2.467422 11 C 2.835114 3.113069 6.371218 2.391856 3.829767 12 C 3.662333 2.937449 6.370066 2.406595 1.449333 13 C 5.013327 2.370245 4.133392 2.419360 2.855173 14 C 3.921577 4.126928 6.400770 2.820489 5.019159 15 C 1.745602 4.153141 7.837110 3.015601 4.309857 16 C 5.232679 1.352736 3.588039 3.734035 3.365412 17 C 6.249067 3.613901 3.610314 2.745549 3.617917 18 C 2.534770 6.245364 9.960896 4.363462 5.650380 19 C 6.540180 2.333433 2.343548 4.864217 4.392531 20 C 7.397012 4.108330 2.353686 4.133337 4.590831 21 C 5.939812 3.563776 5.813974 4.190253 1.340830 22 C 1.715963 6.004407 10.143913 5.112465 5.863385 23 C 7.495026 3.587925 1.340626 4.989312 4.891362 24 C 3.982235 7.619194 11.113438 5.147767 6.598898 25 C 7.097434 5.177628 6.301221 4.034947 2.088925 26 C 4.707195 8.721725 12.420624 6.529553 7.780805 27 C 4.968477 8.016224 11.036022 4.832353 6.599738 28 C 6.081088 9.988967 13.518809 7.444114 8.785015 29 C 6.286960 9.376750 12.252583 6.003394 7.754144 30 C 6.760399 10.283988 13.443599 7.219266 8.774046 31 C 8.191657 11.676522 14.704062 8.447237 10.011566 32 H 2.776255 2.367973 6.076457 3.303956 4.076456 33 H 3.337251 3.902754 7.419957 2.566504 2.075225 34 H 3.340762 2.314409 6.389760 3.352057 2.059551 35 H 4.386967 4.975526 6.949689 2.530020 5.200087 36 H 4.788834 3.939963 5.470879 3.111019 5.151852 37 H 3.828909 4.642503 7.093871 3.847501 5.928561 38 H 5.213372 4.583205 6.353575 0.972417 2.490298 39 H 6.455417 4.491476 4.493675 2.327225 3.854517 40 H 6.946828 2.570650 2.607926 5.835833 5.080864 41 H 8.349696 5.191226 2.597194 4.752426 5.398372 42 H 5.817900 3.137385 5.825295 4.845611 2.128279 43 H 2.453023 6.812875 11.102324 6.152059 6.678639 44 H 8.044412 6.180039 6.756035 4.636176 3.129738 45 H 4.441316 8.713352 12.665434 7.041099 8.074558 46 H 4.896149 7.381583 10.107006 3.877511 5.882071 47 H 6.782588 10.856087 14.515839 8.491333 9.721815 48 H 7.107829 9.839706 12.362705 6.142997 8.014926 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611704 10.687310 12.755750 0.000000 10 C 3.201415 2.981320 4.423658 10.328562 0.000000 11 C 2.490732 4.472017 5.863857 10.043902 1.558509 12 C 3.544999 2.429675 3.603194 10.341685 1.548958 13 C 4.650867 3.361920 4.202135 11.775648 1.536027 14 C 3.033656 5.406664 6.925822 10.124826 2.553497 15 C 1.296962 4.929692 6.485446 8.868650 2.546497 16 C 5.508605 4.201134 4.381879 12.881053 2.574648 17 C 5.474176 3.649787 4.515800 12.163747 2.547978 18 C 1.379111 6.024213 7.797139 6.865032 4.409210 19 C 6.841469 5.096229 4.853249 14.179855 3.864427 20 C 6.813720 4.639377 4.973748 13.520326 3.842253 21 C 6.043865 2.199907 1.323092 12.288216 3.533504 22 C 2.313862 6.500660 7.980052 7.767277 4.790550 23 C 7.379795 5.254237 5.111388 14.446214 4.328699 24 C 2.457585 6.733443 8.662288 5.389544 5.512622 25 C 6.438302 1.321959 1.355228 11.791853 4.084910 26 C 3.735687 7.968389 9.812899 4.831762 6.815866 27 C 2.839510 6.454568 8.557757 4.833002 5.541307 28 C 4.873148 8.813225 10.737718 3.509159 7.908037 29 C 4.222197 7.466548 9.599643 3.510363 6.834903 30 C 5.068685 8.590556 10.641503 2.595248 7.917387 31 C 6.469993 9.720538 11.787161 1.159870 9.238579 32 H 3.327667 4.962015 5.977791 10.939023 2.141144 33 H 2.956141 2.719292 4.199484 9.354089 2.163952 34 H 3.981902 3.304716 3.917249 10.983756 2.197568 35 H 2.805750 5.332636 7.109181 9.341764 2.828502 36 H 4.067414 5.511456 6.830714 11.087164 2.770796 37 H 3.275189 6.411635 7.883448 10.193536 3.500323 38 H 3.766392 1.995253 4.085592 9.642688 1.934790 39 H 5.244094 3.549095 4.836423 11.459472 2.711754 40 H 7.577356 5.917076 5.377197 15.022875 4.726188 41 H 7.553303 5.225395 5.578946 13.927135 4.711022 42 H 6.368427 3.227688 2.152230 12.883775 3.923936 43 H 3.356289 7.348504 8.726889 7.732300 5.806793 44 H 7.160886 2.101082 2.149991 11.991527 4.924079 45 H 4.090995 8.426286 10.123834 5.633806 7.124251 46 H 2.469251 5.639930 7.809943 5.651286 4.737323 47 H 5.836272 9.794397 11.659253 3.490956 8.896567 48 H 4.854583 7.550401 9.738233 3.492779 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528623 0.000000 14 C 1.532123 3.910233 3.077451 0.000000 15 C 1.507383 2.897990 3.869877 2.494856 0.000000 16 C 3.169227 3.087476 1.393743 3.845154 4.491895 17 C 3.563914 3.640737 1.394828 3.624668 4.910500 18 C 3.672389 4.405056 5.888331 4.292724 2.217552 19 C 4.448998 4.387778 2.448857 4.867443 5.831141 20 C 4.741692 4.800290 2.438388 4.687053 6.166247 21 C 4.828874 2.528657 3.455435 6.032652 5.411107 22 C 3.915542 4.546496 6.180033 4.770689 2.436423 23 C 5.074820 5.075012 2.792775 5.196198 6.528078 24 C 4.939853 5.514898 7.018401 5.351127 3.585405 25 C 5.612353 3.474524 4.081981 6.530913 6.171119 26 C 6.159698 6.694720 8.324114 6.587877 4.722644 27 C 5.222605 5.699479 7.004514 5.437920 4.124361 28 C 7.352872 7.806998 9.420996 7.672563 5.972197 29 C 6.583873 6.968988 8.272487 6.705607 5.509127 30 C 7.536222 7.927399 9.399591 7.724840 6.301896 31 C 8.916899 9.250598 10.701084 9.038749 7.719117 32 H 1.093512 2.822675 2.633241 2.150217 2.110482 33 H 2.842510 1.091687 3.462192 4.181562 2.622867 34 H 2.745299 1.089040 2.864441 4.224428 3.066543 35 H 2.166711 4.187898 3.544123 1.090488 2.753588 36 H 2.171135 4.245989 2.706848 1.092579 3.447191 37 H 2.163873 4.705945 4.019489 1.092498 2.726463 38 H 3.223912 2.423013 2.715582 3.777951 3.753982 39 H 3.749016 3.882310 2.129819 3.624644 4.935224 40 H 5.163137 5.067394 3.424257 5.650316 6.474463 41 H 5.621933 5.709006 3.422469 5.387540 7.021658 42 H 4.986069 2.864565 3.751007 6.271487 5.564698 43 H 4.950589 5.417294 7.179500 5.814155 3.496140 44 H 6.467922 4.457617 4.880118 7.254449 7.021469 45 H 6.339176 6.913996 8.605745 6.862236 4.846724 46 H 4.577676 5.051678 6.142375 4.721115 3.722665 47 H 8.289009 8.733417 10.412818 8.629304 6.866480 48 H 7.050436 7.368111 8.507801 7.059207 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.795003 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505456 4.151498 6.832474 4.226501 4.784565 22 C 6.653277 7.278627 1.367481 8.008333 8.548322 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767533 1.475717 9.251502 9.140427 25 C 4.677920 4.178438 7.308252 5.290163 4.840790 26 C 9.121725 9.132139 2.510229 10.487132 10.499428 27 C 8.069251 7.525564 2.483456 9.376073 8.903929 28 C 10.310143 10.120161 3.780600 11.668344 11.500421 29 C 9.387505 8.690671 3.763103 10.676170 10.057471 30 C 10.430797 9.924656 4.269819 11.755863 11.302152 31 C 11.778253 11.143858 5.705174 13.088340 12.510940 32 H 2.753034 3.846057 4.310333 3.981405 4.816000 33 H 4.137738 4.473025 3.612504 5.461309 5.725207 34 H 2.924299 4.162965 4.688585 4.204464 5.161123 35 H 4.570966 3.833114 4.107383 5.593185 4.990931 36 H 3.385737 3.000775 5.355819 4.171941 3.851603 37 H 4.564657 4.627201 4.322431 5.532243 5.581775 38 H 3.997840 2.877109 4.909812 5.046642 4.191070 39 H 3.350238 1.082997 6.584823 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163362 8.900484 3.399471 1.083103 42 H 3.405891 4.636656 7.082480 4.054122 5.150371 43 H 7.570232 8.315726 2.212041 8.914962 9.572492 44 H 5.562497 4.717702 8.035624 6.057861 5.271248 45 H 9.260558 9.533800 2.740512 10.626440 10.873826 46 H 7.291185 6.553959 2.671805 8.555920 7.924040 47 H 11.250154 11.155556 4.655326 12.615976 12.533520 48 H 9.712324 8.761012 4.630356 10.947199 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 4.794132 8.841913 0.000000 24 C 7.834534 2.538384 9.781430 0.000000 25 C 2.090525 7.713360 5.337659 8.010232 0.000000 26 C 8.959598 3.032865 11.088848 1.400356 9.212547 27 C 7.902115 3.763358 9.718283 1.400137 7.715860 28 C 9.988580 4.412964 12.186731 2.421562 10.029757 29 C 9.048540 4.946543 10.948253 2.421652 8.669319 30 C 10.029752 5.208993 12.124606 2.794297 9.784502 31 C 11.260978 6.620425 13.396132 4.229675 10.864005 32 H 4.832236 4.221901 4.843601 5.693700 5.970234 33 H 3.240226 3.838566 6.111540 4.607171 3.883934 34 H 2.645198 4.510115 5.149826 5.945742 4.135851 35 H 6.341653 4.878595 5.739963 4.914656 6.512249 36 H 6.020813 5.792177 4.341063 6.411266 6.494992 37 H 6.910517 4.658423 5.957317 5.393464 7.551766 38 H 3.706790 5.654397 5.090503 5.583100 3.187832 39 H 4.603450 7.258914 3.369686 7.386753 4.193880 40 H 4.714025 8.513585 2.161183 9.971233 6.017762 41 H 5.591589 9.418326 2.143918 9.810266 5.318347 42 H 1.080340 6.927844 4.875563 8.203973 3.149902 43 H 7.620495 1.079855 9.811907 2.943061 8.517513 44 H 3.134654 8.551736 5.900655 8.601816 1.080361 45 H 9.176289 2.746019 11.343093 2.161945 9.654017 46 H 7.212754 4.024183 8.803120 2.146125 6.907771 47 H 10.888894 5.076801 13.182746 3.404426 10.992231 48 H 9.315761 5.884812 11.089140 3.404743 8.698343 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454575 1.435378 32 H 6.804697 6.146856 8.074001 7.525297 8.390099 33 H 5.748144 4.814987 6.821011 6.052632 6.952417 34 H 7.012073 6.349724 8.218354 7.659152 8.504260 35 H 6.209133 4.755890 7.159583 5.936259 7.043511 36 H 7.668880 6.417824 8.736790 7.656036 8.732625 37 H 6.493854 5.651969 7.607599 6.898601 7.785596 38 H 6.942376 5.169681 7.782354 6.244703 7.480571 39 H 8.779732 6.966950 9.660052 8.039445 9.332359 40 H 11.148920 10.203319 12.378846 11.530644 12.554986 41 H 11.191975 9.446565 12.120312 10.521573 11.816810 42 H 9.260789 8.437829 10.372198 9.642095 10.546255 43 H 2.930873 4.299456 4.259559 5.300421 5.284314 44 H 9.807687 8.157045 10.517527 8.991232 10.145430 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266317 3.314916 0.000000 34 H 9.868294 2.595271 1.778606 0.000000 35 H 8.292822 3.058508 4.276908 4.727831 0.000000 36 H 10.020029 2.493837 4.742109 4.532869 1.776047 37 H 9.104511 2.475472 4.896665 4.856704 1.774496 38 H 8.646923 4.034885 2.568277 3.478297 3.477095 39 H 10.482655 4.300064 4.508517 4.619370 3.513619 40 H 13.914143 4.513225 6.141343 4.679412 6.470426 41 H 12.962105 5.791042 6.572838 6.161496 5.545226 42 H 11.825866 4.755010 3.634104 2.541520 6.740106 43 H 6.624507 5.157613 4.669522 5.284485 5.936714 44 H 11.129590 6.907426 4.773922 5.187480 7.119718 45 H 4.583951 6.830162 6.005183 7.066164 6.642451 46 H 4.598457 5.585208 4.269145 5.814528 3.952275 47 H 2.675066 8.948862 7.736570 9.077010 8.160322 48 H 2.675715 8.056742 6.502758 8.162260 6.180835 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813246 0.000000 39 H 3.139698 4.681557 2.399558 0.000000 40 H 4.982717 6.188857 6.023467 4.948185 0.000000 41 H 4.513177 6.280421 4.739083 2.495003 4.297511 42 H 6.247138 7.042430 4.523526 5.259538 4.309738 43 H 6.831112 5.625378 6.642799 8.316927 9.352786 44 H 7.182412 8.308139 3.712024 4.569567 6.816160 45 H 7.950305 6.657685 7.495667 9.291917 11.200529 46 H 5.623887 5.094892 4.210617 5.939498 9.435416 47 H 9.705710 8.494591 8.828952 10.721154 13.289291 48 H 7.925107 7.345253 6.299290 8.004449 11.858915 41 42 43 44 45 41 H 0.000000 42 H 6.047849 0.000000 43 H 10.461533 7.598424 0.000000 44 H 5.549798 4.165655 9.358849 0.000000 45 H 11.635807 9.355430 2.296840 10.330791 0.000000 46 H 8.422880 7.817611 4.765033 7.319174 4.294303 47 H 13.173607 11.225974 4.717142 11.490086 2.455649 48 H 10.456959 10.003050 6.316365 8.896998 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833463 0.0627754 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192410461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771080159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000318 -0.000002687 -0.000001893 2 9 0.000000260 -0.000002007 -0.000000215 3 9 -0.000000234 0.000001678 0.000000233 4 8 -0.000000399 0.000001040 0.000000503 5 7 0.000000295 -0.000000573 0.000003222 6 7 -0.000000151 -0.000000297 -0.000001240 7 7 -0.000000581 0.000000192 0.000003253 8 7 0.000000184 -0.000000924 0.000004654 9 7 -0.000000383 0.000001737 -0.000000208 10 6 0.000000159 0.000000061 0.000000044 11 6 -0.000000020 -0.000000253 -0.000001574 12 6 0.000000291 -0.000001261 0.000001304 13 6 -0.000000002 0.000000507 -0.000000025 14 6 -0.000000194 0.000001002 -0.000002731 15 6 0.000000350 -0.000001328 -0.000001815 16 6 0.000000128 -0.000000496 -0.000000220 17 6 -0.000000278 0.000002055 0.000000477 18 6 0.000000169 -0.000001062 -0.000001422 19 6 -0.000000080 -0.000000174 -0.000000124 20 6 -0.000000320 0.000002428 0.000000468 21 6 0.000000163 -0.000001383 0.000003347 22 6 0.000000469 -0.000003162 -0.000001888 23 6 -0.000000204 0.000001324 0.000000234 24 6 0.000000109 -0.000000665 -0.000001238 25 6 0.000000249 0.000001058 0.000005121 26 6 0.000000233 -0.000001449 -0.000001667 27 6 -0.000000104 0.000000820 -0.000000708 28 6 0.000000005 -0.000000857 -0.000001379 29 6 -0.000000194 0.000001362 -0.000000324 30 6 -0.000000125 0.000000610 -0.000000739 31 6 -0.000000053 0.000001268 -0.000000547 32 1 0.000000214 -0.000001191 -0.000001887 33 1 0.000000276 -0.000001319 0.000001427 34 1 0.000000330 -0.000002186 0.000000912 35 1 -0.000000328 0.000001885 -0.000002354 36 1 -0.000000278 0.000001491 -0.000002695 37 1 -0.000000127 0.000000598 -0.000003885 38 1 -0.000000304 0.000001614 0.000001635 39 1 -0.000000341 0.000002933 0.000000604 40 1 0.000000178 -0.000001059 -0.000000270 41 1 -0.000000541 0.000003604 0.000000689 42 1 0.000000475 -0.000002467 0.000003139 43 1 0.000000572 -0.000003768 -0.000001931 44 1 -0.000000162 0.000001377 0.000005663 45 1 0.000000368 -0.000002577 -0.000002077 46 1 -0.000000224 0.000001418 -0.000000344 47 1 0.000000220 -0.000001475 -0.000001636 48 1 -0.000000391 0.000002560 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000134 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= 6.55D-11 DEPred=-5.49D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.85412849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45583 0.54417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 -0.00000 0.00000 3.12243 D5 -2.84003 0.00000 -0.00000 -0.00000 -0.00001 -2.84003 D6 -0.75445 -0.00000 -0.00000 -0.00000 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D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 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=-5.531139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707111 2.595529 2 9 0 -3.549904 -0.986244 1.770206 3 9 0 -6.992729 -0.953925 -1.394681 4 8 0 -0.814901 0.232479 -1.269215 5 7 0 -2.113609 2.018089 0.699661 6 7 0 1.554233 -1.055076 0.250587 7 7 0 -1.845301 2.724890 -0.422810 8 7 0 -3.653267 3.571432 0.626036 9 7 0 8.627951 0.999003 -1.668089 10 6 0 -1.513030 -0.224055 -0.137163 11 6 0 -0.879501 -1.583700 0.285871 12 6 0 -1.361791 0.816099 1.000587 13 6 0 -2.998513 -0.432734 -0.467574 14 6 0 -0.817887 -2.562556 -0.891178 15 6 0 0.487908 -1.412386 0.896646 16 6 0 -3.943213 -0.798714 0.489568 17 6 0 -3.470733 -0.253389 -1.767723 18 6 0 2.656784 -0.986619 1.076203 19 6 0 -5.286715 -0.979874 0.211888 20 6 0 -4.810250 -0.424953 -2.099530 21 6 0 -3.197514 2.528925 1.301344 22 6 0 2.414576 -1.304186 2.384061 23 6 0 -5.696303 -0.785245 -1.097855 24 6 0 3.951401 -0.574434 0.500173 25 6 0 -2.795527 3.643935 -0.420705 26 6 0 5.149806 -0.724893 1.208822 27 6 0 3.986525 -0.017576 -0.783984 28 6 0 6.354441 -0.319907 0.656953 29 6 0 5.185952 0.388895 -1.347063 30 6 0 6.375613 0.240340 -0.625633 31 6 0 7.621257 0.659698 -1.202536 32 1 0 -1.532486 -2.000837 1.057477 33 1 0 -0.306864 1.078892 1.099841 34 1 0 -1.726903 0.428203 1.950449 35 1 0 -0.157116 -2.177663 -1.668612 36 1 0 -1.813184 -2.713652 -1.315775 37 1 0 -0.436474 -3.528704 -0.552600 38 1 0 -1.008380 1.180248 -1.368695 39 1 0 -2.756864 0.021746 -2.534258 40 1 0 -5.984097 -1.260594 0.990669 41 1 0 -5.164515 -0.283322 -3.113212 42 1 0 -3.605946 2.119124 2.213693 43 1 0 3.099184 -1.311040 3.219136 44 1 0 -2.864396 4.390461 -1.198611 45 1 0 5.151016 -1.173018 2.196236 46 1 0 3.059612 0.094062 -1.333860 47 1 0 7.278062 -0.441088 1.211271 48 1 0 5.205145 0.821792 -2.340770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602034 4.266568 6.291967 0.000000 5 N 5.072409 3.497860 6.084812 2.958296 0.000000 6 N 2.560201 5.325991 8.704464 3.095221 4.806149 7 N 5.961614 4.635462 6.401112 2.826701 1.353329 8 N 7.156763 4.700236 5.976133 4.774610 2.188342 9 N 9.349084 12.808716 15.744660 9.482305 11.046533 10 C 3.851486 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113078 6.371219 2.391855 3.829769 12 C 3.662325 2.937447 6.370068 2.406595 1.449333 13 C 5.013324 2.370245 4.133392 2.419359 2.855175 14 C 3.921580 4.126941 6.400772 2.820487 5.019161 15 C 1.745602 4.153147 7.837110 3.015601 4.309855 16 C 5.232679 1.352736 3.588040 3.734034 3.365407 17 C 6.249063 3.613902 3.610314 2.745546 3.617925 18 C 2.534771 6.245367 9.960895 4.363460 5.650372 19 C 6.540181 2.333433 2.343548 4.864215 4.392528 20 C 7.397008 4.108330 2.353686 4.133334 4.590838 21 C 5.939799 3.563766 5.813988 4.190260 1.340830 22 C 1.715963 6.004409 10.143912 5.112464 5.863376 23 C 7.495024 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619195 11.113436 5.147764 6.598888 25 C 7.097427 5.177618 6.301226 4.034956 2.088925 26 C 4.707195 8.721721 12.420622 6.529546 7.780771 27 C 4.968479 8.016231 11.036019 4.832357 6.599756 28 C 6.081088 9.988962 13.518806 7.444106 8.784983 29 C 6.286962 9.376755 12.252579 6.003396 7.754157 30 C 6.760400 10.283989 13.443595 7.219263 8.774035 31 C 8.191659 11.676522 14.704057 8.447233 10.011554 32 H 2.776255 2.367986 6.076459 3.303956 4.076457 33 H 3.337244 3.902753 7.419958 2.566504 2.075226 34 H 3.340751 2.314407 6.389765 3.352057 2.059550 35 H 4.386970 4.975536 6.949689 2.530017 5.200088 36 H 4.788836 3.939976 5.470882 3.111017 5.151855 37 H 3.828915 4.642518 7.093875 3.847499 5.928562 38 H 5.213372 4.583201 6.353566 0.972417 2.490302 39 H 6.455411 4.491476 4.493675 2.327222 3.854528 40 H 6.946830 2.570650 2.607926 5.835831 5.080858 41 H 8.349691 5.191227 2.597194 4.752422 5.398381 42 H 5.817884 3.137377 5.825315 4.845617 2.128278 43 H 2.453022 6.812875 11.102322 6.152058 6.678628 44 H 8.044406 6.180028 6.756037 4.636186 3.129739 45 H 4.441316 8.713345 12.665434 7.041089 8.074508 46 H 4.896153 7.381597 10.107004 3.877524 5.882117 47 H 6.782587 10.856079 14.515835 8.491323 9.721769 48 H 7.107832 9.839715 12.362701 6.143002 8.014956 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611705 10.687302 12.755732 0.000000 10 C 3.201413 2.981322 4.423665 10.328557 0.000000 11 C 2.490732 4.472019 5.863862 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341674 1.548958 13 C 4.650866 3.361918 4.202146 11.775643 1.536026 14 C 3.033657 5.406666 6.925831 10.124828 2.553497 15 C 1.296962 4.929694 6.485445 8.868650 2.546497 16 C 5.508607 4.201126 4.381880 12.881050 2.574649 17 C 5.474172 3.649791 4.515823 12.163740 2.547977 18 C 1.379111 6.024210 7.797129 6.865033 4.409207 19 C 6.841471 5.096219 4.853252 14.179852 3.864427 20 C 6.813718 4.639378 4.973773 13.520319 3.842252 21 C 6.043860 2.199906 1.323092 12.288198 3.533510 22 C 2.313861 6.500656 7.980039 7.767279 4.790547 23 C 7.379795 5.254232 5.111403 14.446209 4.328699 24 C 2.457585 6.733438 8.662275 5.389544 5.512619 25 C 6.438303 1.321959 1.355227 11.791840 4.084916 26 C 3.735691 7.968360 9.812856 4.831762 6.815857 27 C 2.839505 6.454593 8.557777 4.833002 5.541310 28 C 4.873151 8.813197 10.737676 3.509159 7.908028 29 C 4.222194 7.466568 9.599659 3.510363 6.834905 30 C 5.068685 8.590550 10.641488 2.595248 7.917383 31 C 6.469993 9.720531 11.787144 1.159870 9.238574 32 H 3.327667 4.962016 5.977795 10.939023 2.141144 33 H 2.956135 2.719295 4.199482 9.354076 2.163952 34 H 3.981896 3.304716 3.917248 10.983743 2.197568 35 H 2.805751 5.332637 7.109189 9.341766 2.828502 36 H 4.067415 5.511458 6.830726 11.087165 2.770796 37 H 3.275189 6.411637 7.883456 10.193540 3.500324 38 H 3.766395 1.995259 4.085602 9.642684 1.934789 39 H 5.244089 3.549105 4.836451 11.459463 2.711753 40 H 7.577359 5.917063 5.377193 15.022873 4.726188 41 H 7.553299 5.225399 5.578976 13.927127 4.711021 42 H 6.368420 3.227688 2.152230 12.883755 3.923941 43 H 3.356289 7.348499 8.726872 7.732304 5.806790 44 H 7.160888 2.101082 2.149991 11.991515 4.924086 45 H 4.091003 8.426241 10.123770 5.633805 7.124239 46 H 2.469242 5.639986 7.809996 5.651285 4.737334 47 H 5.836276 9.794356 11.659192 3.490956 8.896555 48 H 4.854578 7.550440 9.738271 3.492779 7.147276 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897988 3.869877 2.494856 0.000000 16 C 3.169232 3.087476 1.393743 3.845161 4.491898 17 C 3.563911 3.640740 1.394828 3.624662 4.910497 18 C 3.672389 4.405048 5.888329 4.292727 2.217552 19 C 4.449002 4.387778 2.448857 4.867450 5.831144 20 C 4.741690 4.800293 2.438388 4.687049 6.166245 21 C 4.828877 2.528658 3.455445 6.032658 5.411104 22 C 3.915542 4.546488 6.180030 4.770692 2.436423 23 C 5.074821 5.075013 2.792775 5.196200 6.528078 24 C 4.939853 5.514889 7.018398 5.351130 3.585405 25 C 5.612359 3.474526 4.081988 6.530921 6.171121 26 C 6.159703 6.694693 8.324108 6.587896 4.722647 27 C 5.222600 5.699490 7.004515 5.437903 4.124358 28 C 7.352876 7.806972 9.420989 7.672579 5.972199 29 C 6.583868 6.968995 8.272487 6.705593 5.509125 30 C 7.536222 7.927389 9.399587 7.724842 6.301896 31 C 8.916899 9.250587 10.701079 9.038751 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181561 2.622865 34 H 2.745299 1.089039 2.864444 4.224428 3.066538 35 H 2.166711 4.187896 3.544123 1.090488 2.753589 36 H 2.171135 4.245991 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726463 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749010 3.882313 2.129819 3.624633 4.935219 40 H 5.163142 5.067393 3.424257 5.650326 6.474468 41 H 5.621930 5.709009 3.422468 5.387534 7.021655 42 H 4.986071 2.864565 3.751020 6.271493 5.564694 43 H 4.950589 5.417285 7.179496 5.814157 3.496140 44 H 6.467928 4.457618 4.880124 7.254458 7.021472 45 H 6.339186 6.913957 8.605737 6.862269 4.846731 46 H 4.577666 5.051710 6.142381 4.721078 3.722660 47 H 8.289015 8.733382 10.412809 8.629329 6.866484 48 H 7.050429 7.368130 8.507802 7.059181 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505457 4.151517 6.832462 4.226505 4.784585 22 C 6.653277 7.278623 1.367481 8.008333 8.548318 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767528 1.475717 9.251501 9.140423 25 C 4.677917 4.178456 7.308246 5.290160 4.840806 26 C 9.121721 9.132132 2.510229 10.487129 10.499423 27 C 8.069254 7.525560 2.483456 9.376074 8.903925 28 C 10.310138 10.120154 3.780601 11.668340 11.500415 29 C 9.387507 8.690666 3.763104 10.676170 10.057465 30 C 10.430795 9.924650 4.269820 11.755861 11.302146 31 C 11.778250 11.143851 5.705174 13.088337 12.510933 32 H 2.753040 3.846054 4.310333 3.981410 4.815999 33 H 4.137738 4.473027 3.612493 5.461309 5.725208 34 H 2.924301 4.162970 4.688575 4.204467 5.161128 35 H 4.570971 3.833108 4.107387 5.593190 4.990926 36 H 3.385746 3.000770 5.355821 4.171950 3.851600 37 H 4.564666 4.627196 4.322435 5.532253 5.581772 38 H 3.997834 2.877103 4.909813 5.046635 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405897 4.636677 7.082464 4.054133 5.150395 43 H 7.570231 8.315721 2.212042 8.914961 9.572488 44 H 5.562493 4.717719 8.035620 6.057856 5.271263 45 H 9.260552 9.533795 2.740513 10.626437 10.873823 46 H 7.291193 6.553958 2.671806 8.555925 7.924036 47 H 11.250146 11.155548 4.655326 12.615970 12.533514 48 H 9.712328 8.761008 4.630356 10.947200 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794145 8.841911 0.000000 24 C 7.834520 2.538385 9.781427 0.000000 25 C 2.090525 7.713351 5.337665 8.010224 0.000000 26 C 8.959557 3.032862 11.088845 1.400356 9.212510 27 C 7.902131 3.763362 9.718281 1.400137 7.715884 28 C 9.988540 4.412962 12.186727 2.421562 10.029721 29 C 9.048552 4.946547 10.948250 2.421653 8.669339 30 C 10.029737 5.208995 12.124602 2.794298 9.784491 31 C 11.260961 6.620427 13.396128 4.229675 10.863992 32 H 4.832239 4.221901 4.843603 5.693700 5.970238 33 H 3.240225 3.838557 6.111540 4.607159 3.883934 34 H 2.645197 4.510104 5.149830 5.945730 4.135850 35 H 6.341658 4.878598 5.739964 4.914659 6.512256 36 H 6.020822 5.792179 4.341066 6.411268 6.495003 37 H 6.910523 4.658427 5.957320 5.393467 7.551773 38 H 3.706797 5.654398 5.090495 5.583100 3.187841 39 H 4.603472 7.258908 3.369686 7.386746 4.193906 40 H 4.714024 8.513586 2.161183 9.971234 6.017753 41 H 5.591612 9.418322 2.143918 9.810261 5.318368 42 H 1.080340 6.927825 4.875583 8.203956 3.149902 43 H 7.620477 1.079855 9.811905 2.943063 8.517502 44 H 3.134654 8.551730 5.900659 8.601810 1.080361 45 H 9.176228 2.746013 11.343091 2.161945 9.653961 46 H 7.212800 4.024190 8.803120 2.146125 6.907829 47 H 10.888838 5.076798 13.182741 3.404427 10.992177 48 H 9.315792 5.884818 11.089137 3.404744 8.698385 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804702 6.146852 8.074005 7.525293 8.390099 33 H 5.748110 4.815001 6.820980 6.052641 6.952405 34 H 7.012045 6.349732 8.218327 7.659157 8.504249 35 H 6.209154 4.755870 7.159600 5.936243 7.043514 36 H 7.668898 6.417808 8.736805 7.656023 8.732626 37 H 6.493882 5.651946 7.607623 6.898582 7.785600 38 H 6.942364 5.169695 7.782342 6.244714 7.480569 39 H 8.779724 6.966944 9.660043 8.039438 9.332351 40 H 11.148918 10.203323 12.378843 11.530646 12.554985 41 H 11.191970 9.446559 12.120306 10.521565 11.816803 42 H 9.260745 8.437842 10.372155 9.642103 10.546237 43 H 2.930867 4.299464 4.259556 5.300430 5.284318 44 H 9.807651 8.157072 10.517492 8.991255 10.145421 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266304 3.314917 0.000000 34 H 9.868283 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276904 4.727829 0.000000 36 H 10.020030 2.493837 4.742109 4.532871 1.776047 37 H 9.104514 2.475473 4.896663 4.856704 1.774496 38 H 8.646920 4.034885 2.568281 3.478299 3.477091 39 H 10.482646 4.300058 4.508518 4.619374 3.513607 40 H 13.914142 4.513232 6.141342 4.679414 6.470433 41 H 12.962097 5.791039 6.572839 6.161502 5.545218 42 H 11.825846 4.755013 3.634101 2.541518 6.740111 43 H 6.624511 5.157612 4.669514 5.284473 5.936717 44 H 11.129579 6.907431 4.773922 5.187480 7.119727 45 H 4.583950 6.830172 6.005134 7.066122 6.642486 46 H 4.598457 5.585200 4.269186 5.814555 3.952231 47 H 2.675066 8.948868 7.736528 9.076973 8.160349 48 H 2.675715 8.056735 6.502780 8.162276 6.180806 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139687 4.681546 2.399554 0.000000 40 H 4.982728 6.188870 6.023460 4.948185 0.000000 41 H 4.513170 6.280414 4.739076 2.495003 4.297512 42 H 6.247149 7.042435 4.523532 5.259560 4.309743 43 H 6.831114 5.625382 6.642800 8.316921 9.352786 44 H 7.182423 8.308147 3.712033 4.569593 6.816150 45 H 7.950337 6.657733 7.495648 9.291910 11.200526 46 H 5.623853 5.094843 4.210649 5.939493 9.435422 47 H 9.705734 8.494627 8.828934 10.721145 13.289286 48 H 7.925082 7.345218 6.299310 8.004443 11.858918 41 42 43 44 45 41 H 0.000000 42 H 6.047876 0.000000 43 H 10.461528 7.598402 0.000000 44 H 5.549819 4.165655 9.358840 0.000000 45 H 11.635806 9.355366 2.296821 10.330736 0.000000 46 H 8.422872 7.817651 4.765045 7.319235 4.294303 47 H 13.173602 11.225915 4.717135 11.490033 2.455648 48 H 10.456950 10.003076 6.316375 8.897046 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192479000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771148907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2807. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000400 -0.000003024 -0.000001989 2 9 0.000000293 -0.000001993 -0.000000414 3 9 -0.000000289 0.000001680 0.000000225 4 8 -0.000000227 0.000001445 0.000000465 5 7 0.000000156 -0.000000812 0.000002814 6 7 0.000000041 -0.000000355 -0.000001308 7 7 0.000000039 0.000000510 0.000003399 8 7 0.000000279 -0.000000711 0.000004823 9 7 -0.000000262 0.000001761 -0.000000273 10 6 0.000000032 0.000000127 0.000000134 11 6 0.000000061 -0.000000351 -0.000001522 12 6 0.000000196 -0.000001196 0.000001220 13 6 -0.000000115 0.000000547 0.000000175 14 6 -0.000000194 0.000000989 -0.000002680 15 6 0.000000134 -0.000001048 -0.000001640 16 6 0.000000113 -0.000000536 -0.000000067 17 6 -0.000000361 0.000002057 0.000000352 18 6 0.000000219 -0.000001278 -0.000001477 19 6 -0.000000037 -0.000000170 -0.000000144 20 6 -0.000000364 0.000002432 0.000000463 21 6 0.000000162 -0.000001394 0.000003558 22 6 0.000000424 -0.000002775 -0.000001858 23 6 -0.000000126 0.000001303 0.000000248 24 6 0.000000060 -0.000000689 -0.000001270 25 6 -0.000000098 0.000000476 0.000004873 26 6 0.000000181 -0.000001435 -0.000001648 27 6 -0.000000118 0.000000775 -0.000000616 28 6 0.000000119 -0.000000858 -0.000001387 29 6 -0.000000234 0.000001420 -0.000000339 30 6 -0.000000106 0.000000582 -0.000000725 31 6 -0.000000195 0.000001243 -0.000000477 32 1 0.000000166 -0.000001224 -0.000001911 33 1 0.000000220 -0.000001264 0.000001386 34 1 0.000000340 -0.000002245 0.000000914 35 1 -0.000000322 0.000001886 -0.000002351 36 1 -0.000000279 0.000001502 -0.000002685 37 1 -0.000000146 0.000000615 -0.000003859 38 1 -0.000000194 0.000001585 0.000001649 39 1 -0.000000427 0.000002900 0.000000619 40 1 0.000000178 -0.000001068 -0.000000279 41 1 -0.000000546 0.000003605 0.000000697 42 1 0.000000413 -0.000002508 0.000003183 43 1 0.000000559 -0.000003757 -0.000001930 44 1 -0.000000125 0.000001362 0.000005648 45 1 0.000000377 -0.000002630 -0.000002132 46 1 -0.000000216 0.000001464 -0.000000315 47 1 0.000000211 -0.000001531 -0.000001688 48 1 -0.000000392 0.000002587 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001547 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 0.000000025 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= -4.55D-11 DEPred=-5.53D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.40776483D-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= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 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D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.565048D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707115 2.595527 2 9 0 -3.549905 -0.986239 1.770207 3 9 0 -6.992730 -0.953921 -1.394679 4 8 0 -0.814902 0.232476 -1.269217 5 7 0 -2.113606 2.018087 0.699660 6 7 0 1.554232 -1.055079 0.250586 7 7 0 -1.845297 2.724889 -0.422810 8 7 0 -3.653258 3.571435 0.626040 9 7 0 8.627947 0.999013 -1.668086 10 6 0 -1.513030 -0.224058 -0.137165 11 6 0 -0.879502 -1.583703 0.285869 12 6 0 -1.361788 0.816096 1.000585 13 6 0 -2.998513 -0.432735 -0.467574 14 6 0 -0.817889 -2.562559 -0.891180 15 6 0 0.487907 -1.412390 0.896645 16 6 0 -3.943214 -0.798711 0.489568 17 6 0 -3.470734 -0.253393 -1.767724 18 6 0 2.656783 -0.986621 1.076203 19 6 0 -5.286717 -0.979868 0.211889 20 6 0 -4.810251 -0.424955 -2.099531 21 6 0 -3.197508 2.528926 1.301345 22 6 0 2.414575 -1.304189 2.384060 23 6 0 -5.696304 -0.785243 -1.097854 24 6 0 3.951399 -0.574435 0.500173 25 6 0 -2.795521 3.643936 -0.420704 26 6 0 5.149805 -0.724889 1.208823 27 6 0 3.986524 -0.017578 -0.783985 28 6 0 6.354438 -0.319901 0.656955 29 6 0 5.185950 0.388895 -1.347063 30 6 0 6.375610 0.240345 -0.625632 31 6 0 7.621254 0.659706 -1.202534 32 1 0 -1.532487 -2.000840 1.057475 33 1 0 -0.306861 1.078889 1.099838 34 1 0 -1.726900 0.428201 1.950447 35 1 0 -0.157117 -2.177667 -1.668614 36 1 0 -1.813186 -2.713655 -1.315777 37 1 0 -0.436477 -3.528708 -0.552602 38 1 0 -1.008379 1.180245 -1.368697 39 1 0 -2.756864 0.021739 -2.534259 40 1 0 -5.984098 -1.260586 0.990671 41 1 0 -5.164516 -0.283327 -3.113212 42 1 0 -3.605939 2.119125 2.213695 43 1 0 3.099183 -1.311042 3.219136 44 1 0 -2.864389 4.390463 -1.198608 45 1 0 5.151014 -1.173013 2.196238 46 1 0 3.059610 0.094057 -1.333862 47 1 0 7.278060 -0.441079 1.211274 48 1 0 5.205143 0.821791 -2.340770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602035 4.266568 6.291967 0.000000 5 N 5.072408 3.497856 6.084813 2.958296 0.000000 6 N 2.560201 5.325992 8.704464 3.095221 4.806147 7 N 5.961614 4.635459 6.401113 2.826702 1.353329 8 N 7.156762 4.700233 5.976138 4.774611 2.188342 9 N 9.349084 12.808714 15.744659 9.482303 11.046524 10 C 3.851486 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371219 2.391856 3.829769 12 C 3.662324 2.937445 6.370068 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126945 6.400773 2.820487 5.019161 15 C 1.745602 4.153148 7.837110 3.015601 4.309854 16 C 5.232679 1.352736 3.588040 3.734034 3.365406 17 C 6.249062 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245367 9.960895 4.363460 5.650368 19 C 6.540181 2.333433 2.343548 4.864215 4.392527 20 C 7.397008 4.108330 2.353686 4.133334 4.590841 21 C 5.939797 3.563762 5.813991 4.190261 1.340830 22 C 1.715963 6.004408 10.143911 5.112464 5.863372 23 C 7.495024 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619194 11.113435 5.147764 6.598882 25 C 7.097426 5.177615 6.301229 4.034958 2.088925 26 C 4.707195 8.721720 12.420621 6.529545 7.780764 27 C 4.968479 8.016230 11.036019 4.832356 6.599751 28 C 6.081088 9.988961 13.518805 7.444105 8.784975 29 C 6.286962 9.376754 12.252578 6.003395 7.754151 30 C 6.760400 10.283987 13.443595 7.219261 8.774027 31 C 8.191659 11.676520 14.704056 8.447231 10.011546 32 H 2.776255 2.367989 6.076459 3.303956 4.076457 33 H 3.337244 3.902752 7.419958 2.566504 2.075226 34 H 3.340749 2.314406 6.389766 3.352057 2.059550 35 H 4.386970 4.975539 6.949691 2.530017 5.200088 36 H 4.788836 3.939981 5.470883 3.111017 5.151856 37 H 3.828915 4.642523 7.093876 3.847499 5.928563 38 H 5.213372 4.583200 6.353566 0.972417 2.490303 39 H 6.455410 4.491476 4.493675 2.327221 3.854532 40 H 6.946830 2.570650 2.607926 5.835831 5.080856 41 H 8.349690 5.191227 2.597194 4.752422 5.398384 42 H 5.817881 3.137373 5.825318 4.845618 2.128279 43 H 2.453022 6.812874 11.102321 6.152058 6.678624 44 H 8.044405 6.180025 6.756041 4.636188 3.129739 45 H 4.441316 8.713344 12.665434 7.041089 8.074501 46 H 4.896153 7.381597 10.107003 3.877523 5.882114 47 H 6.782588 10.856077 14.515835 8.491321 9.721760 48 H 7.107832 9.839713 12.362700 6.143000 8.014950 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611705 10.687292 12.755720 0.000000 10 C 3.201412 2.981323 4.423666 10.328555 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.544992 2.429676 3.603195 10.341667 1.548958 13 C 4.650866 3.361920 4.202150 11.775641 1.536027 14 C 3.033658 5.406667 6.925833 10.124831 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508607 4.201125 4.381880 12.881048 2.574649 17 C 5.474172 3.649795 4.515831 12.163738 2.547977 18 C 1.379111 6.024207 7.797124 6.865033 4.409206 19 C 6.841471 5.096218 4.853253 14.179850 3.864428 20 C 6.813717 4.639381 4.973781 13.520318 3.842252 21 C 6.043858 2.199906 1.323092 12.288187 3.533511 22 C 2.313861 6.500654 7.980034 7.767279 4.790546 23 C 7.379795 5.254233 5.111408 14.446207 4.328699 24 C 2.457585 6.733434 8.662269 5.389544 5.512617 25 C 6.438301 1.321959 1.355227 11.791828 4.084918 26 C 3.735691 7.968353 9.812846 4.831762 6.815855 27 C 2.839505 6.454588 8.557772 4.833002 5.541308 28 C 4.873151 8.813189 10.737665 3.509159 7.908025 29 C 4.222194 7.466562 9.599651 3.510363 6.834903 30 C 5.068685 8.590542 10.641478 2.595248 7.917380 31 C 6.469993 9.720522 11.787132 1.159870 9.238571 32 H 3.327667 4.962017 5.977797 10.939023 2.141144 33 H 2.956131 2.719294 4.199482 9.354068 2.163952 34 H 3.981893 3.304716 3.917248 10.983736 2.197568 35 H 2.805752 5.332638 7.109192 9.341769 2.828502 36 H 4.067416 5.511459 6.830730 11.087168 2.770796 37 H 3.275191 6.411638 7.883458 10.193544 3.500324 38 H 3.766394 1.995260 4.085603 9.642679 1.934789 39 H 5.244087 3.549111 4.836460 11.459461 2.711753 40 H 7.577360 5.917061 5.377192 15.022871 4.726188 41 H 7.553298 5.225403 5.578986 13.927126 4.711021 42 H 6.368417 3.227688 2.152230 12.883744 3.923942 43 H 3.356289 7.348496 8.726866 7.732304 5.806789 44 H 7.160887 2.101082 2.149991 11.991503 4.924087 45 H 4.091004 8.426234 10.123760 5.633805 7.124238 46 H 2.469242 5.639983 7.809992 5.651285 4.737332 47 H 5.836277 9.794347 11.659180 3.490956 8.896552 48 H 4.854577 7.550434 9.738263 3.492779 7.147274 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845164 4.491898 17 C 3.563910 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405045 5.888328 4.292728 2.217552 19 C 4.449003 4.387778 2.448857 4.867453 5.831145 20 C 4.741689 4.800294 2.438388 4.687048 6.166245 21 C 4.828878 2.528658 3.455447 6.032659 5.411103 22 C 3.915542 4.546485 6.180030 4.770692 2.436423 23 C 5.074821 5.075014 2.792774 5.196201 6.528079 24 C 4.939853 5.514884 7.018397 5.351131 3.585405 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159703 6.694687 8.324106 6.587898 4.722647 27 C 5.222599 5.699486 7.004514 5.437904 4.124358 28 C 7.352876 7.806966 9.420987 7.672582 5.972199 29 C 6.583868 6.968990 8.272485 6.705594 5.509124 30 C 7.536222 7.927383 9.399586 7.724844 6.301896 31 C 8.916899 9.250581 10.701077 9.038754 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864444 4.224428 3.066536 35 H 2.166711 4.187896 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163144 5.067392 3.424257 5.650329 6.474469 41 H 5.621928 5.709010 3.422468 5.387532 7.021654 42 H 4.986072 2.864565 3.751022 6.271494 5.564692 43 H 4.950589 5.417282 7.179495 5.814158 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021472 45 H 6.339187 6.913952 8.605736 6.862272 4.846731 46 H 4.577665 5.051707 6.142380 4.721078 3.722660 47 H 8.289015 8.733376 10.412807 8.629332 6.866484 48 H 7.050428 7.368125 8.507801 7.059182 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151522 6.832458 4.226505 4.784591 22 C 6.653276 7.278622 1.367481 8.008333 8.548318 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251501 9.140422 25 C 4.677917 4.178462 7.308242 5.290160 4.840813 26 C 9.121720 9.132131 2.510229 10.487129 10.499422 27 C 8.069253 7.525559 2.483456 9.376074 8.903924 28 C 10.310137 10.120153 3.780601 11.668339 11.500414 29 C 9.387505 8.690665 3.763104 10.676169 10.057464 30 C 10.430793 9.924648 4.269820 11.755859 11.302145 31 C 11.778248 11.143850 5.705174 13.088335 12.510932 32 H 2.753041 3.846053 4.310333 3.981411 4.815997 33 H 4.137737 4.473027 3.612489 5.461309 5.725209 34 H 2.924300 4.162971 4.688571 4.204467 5.161129 35 H 4.570974 3.833107 4.107388 5.593193 4.990926 36 H 3.385750 3.000768 5.355822 4.171953 3.851599 37 H 4.564670 4.627194 4.322437 5.532256 5.581771 38 H 3.997833 2.877104 4.909812 5.046634 4.191063 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405897 4.636682 7.082459 4.054134 5.150400 43 H 7.570230 8.315720 2.212042 8.914960 9.572487 44 H 5.562493 4.717727 8.035617 6.057857 5.271270 45 H 9.260551 9.533794 2.740513 10.626437 10.873822 46 H 7.291192 6.553957 2.671806 8.555924 7.924035 47 H 11.250144 11.155546 4.655326 12.615969 12.533513 48 H 9.712326 8.761006 4.630356 10.947199 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 4.794148 8.841910 0.000000 24 C 7.834513 2.538385 9.781427 0.000000 25 C 2.090525 7.713348 5.337668 8.010218 0.000000 26 C 8.959548 3.032862 11.088845 1.400356 9.212502 27 C 7.902126 3.763362 9.718281 1.400137 7.715879 28 C 9.988530 4.412962 12.186726 2.421562 10.029711 29 C 9.048545 4.946547 10.948249 2.421653 8.669332 30 C 10.029728 5.208995 12.124601 2.794298 9.784481 31 C 11.260951 6.620427 13.396126 4.229675 10.863982 32 H 4.832240 4.221901 4.843603 5.693701 5.970239 33 H 3.240224 3.838554 6.111541 4.607153 3.883934 34 H 2.645197 4.510100 5.149831 5.945725 4.135850 35 H 6.341660 4.878598 5.739965 4.914661 6.512259 36 H 6.020825 5.792180 4.341068 6.411270 6.495006 37 H 6.910524 4.658429 5.957322 5.393470 7.551775 38 H 3.706798 5.654397 5.090495 5.583097 3.187843 39 H 4.603479 7.258907 3.369686 7.386745 4.193915 40 H 4.714022 8.513586 2.161183 9.971234 6.017752 41 H 5.591619 9.418321 2.143918 9.810260 5.318377 42 H 1.080340 6.927820 4.875586 8.203949 3.149902 43 H 7.620472 1.079855 9.811904 2.943063 8.517498 44 H 3.134654 8.551726 5.900663 8.601804 1.080361 45 H 9.176219 2.746012 11.343091 2.161945 9.653952 46 H 7.212797 4.024190 8.803119 2.146125 6.907826 47 H 10.888827 5.076798 13.182740 3.404427 10.992167 48 H 9.315785 5.884818 11.089136 3.404744 8.698378 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804703 6.146852 8.074005 7.525293 8.390099 33 H 5.748104 4.814996 6.820973 6.052635 6.952397 34 H 7.012038 6.349728 8.218321 7.659152 8.504242 35 H 6.209156 4.755871 7.159603 5.936244 7.043516 36 H 7.668900 6.417809 8.736808 7.656023 8.732628 37 H 6.493886 5.651947 7.607628 6.898584 7.785604 38 H 6.942361 5.169693 7.782338 6.244711 7.480565 39 H 8.779723 6.966943 9.660042 8.039436 9.332349 40 H 11.148917 10.203322 12.378842 11.530645 12.554984 41 H 11.191969 9.446558 12.120306 10.521564 11.816802 42 H 9.260736 8.437836 10.372146 9.642096 10.546228 43 H 2.930867 4.299465 4.259556 5.300430 5.284318 44 H 9.807642 8.157067 10.517482 8.991248 10.145411 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266296 3.314918 0.000000 34 H 9.868276 2.595271 1.778606 0.000000 35 H 8.292827 3.058508 4.276903 4.727829 0.000000 36 H 10.020032 2.493837 4.742109 4.532871 1.776047 37 H 9.104518 2.475473 4.896663 4.856704 1.774496 38 H 8.646916 4.034885 2.568281 3.478298 3.477091 39 H 10.482645 4.300056 4.508519 4.619376 3.513604 40 H 13.914140 4.513234 6.141342 4.679414 6.470436 41 H 12.962096 5.791037 6.572840 6.161503 5.545217 42 H 11.825836 4.755014 3.634100 2.541518 6.740112 43 H 6.624511 5.157612 4.669511 5.284469 5.936718 44 H 11.129568 6.907432 4.773922 5.187480 7.119730 45 H 4.583950 6.830173 6.005127 7.066116 6.642489 46 H 4.598456 5.585199 4.269183 5.814552 3.952230 47 H 2.675066 8.948869 7.736520 9.076966 8.160352 48 H 2.675715 8.056735 6.502774 8.162271 6.180807 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139683 4.681543 2.399556 0.000000 40 H 4.982732 6.188875 6.023458 4.948185 0.000000 41 H 4.513167 6.280412 4.739077 2.495003 4.297512 42 H 6.247151 7.042436 4.523533 5.259565 4.309742 43 H 6.831114 5.625383 6.642800 8.316920 9.352786 44 H 7.182426 8.308150 3.712035 4.569603 6.816148 45 H 7.950340 6.657738 7.495646 9.291909 11.200526 46 H 5.623852 5.094843 4.210648 5.939492 9.435421 47 H 9.705737 8.494633 8.828930 10.721144 13.289285 48 H 7.925082 7.345220 6.299307 8.004441 11.858917 41 42 43 44 45 41 H 0.000000 42 H 6.047882 0.000000 43 H 10.461527 7.598396 0.000000 44 H 5.549829 4.165655 9.358836 0.000000 45 H 11.635805 9.355357 2.296820 10.330727 0.000000 46 H 8.422871 7.817647 4.765046 7.319233 4.294303 47 H 13.173601 11.225904 4.717135 11.490022 2.455648 48 H 10.456949 10.003069 6.316376 8.897039 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193097397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771767349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000003008 -0.000001988 2 9 0.000000306 -0.000002011 -0.000000435 3 9 -0.000000283 0.000001657 0.000000228 4 8 -0.000000205 0.000001458 0.000000478 5 7 0.000000172 -0.000000794 0.000002836 6 7 0.000000036 -0.000000318 -0.000001353 7 7 0.000000040 0.000000517 0.000003478 8 7 0.000000187 -0.000000743 0.000004767 9 7 -0.000000307 0.000001712 -0.000000258 10 6 -0.000000011 0.000000156 0.000000151 11 6 0.000000050 -0.000000342 -0.000001544 12 6 0.000000204 -0.000001190 0.000001264 13 6 -0.000000080 0.000000544 0.000000161 14 6 -0.000000198 0.000001005 -0.000002678 15 6 0.000000144 -0.000001053 -0.000001597 16 6 0.000000098 -0.000000559 -0.000000055 17 6 -0.000000347 0.000002078 0.000000371 18 6 0.000000206 -0.000001287 -0.000001507 19 6 -0.000000015 -0.000000216 -0.000000143 20 6 -0.000000388 0.000002462 0.000000470 21 6 0.000000211 -0.000001415 0.000003561 22 6 0.000000426 -0.000002793 -0.000001832 23 6 -0.000000133 0.000001314 0.000000234 24 6 0.000000064 -0.000000656 -0.000001248 25 6 -0.000000068 0.000000477 0.000004839 26 6 0.000000165 -0.000001511 -0.000001655 27 6 -0.000000153 0.000000825 -0.000000548 28 6 0.000000118 -0.000000928 -0.000001309 29 6 -0.000000296 0.000001455 -0.000000398 30 6 -0.000000157 0.000000565 -0.000000715 31 6 -0.000000029 0.000001316 -0.000000552 32 1 0.000000156 -0.000001215 -0.000001913 33 1 0.000000208 -0.000001274 0.000001380 34 1 0.000000351 -0.000002229 0.000000912 35 1 -0.000000320 0.000001885 -0.000002362 36 1 -0.000000272 0.000001504 -0.000002683 37 1 -0.000000142 0.000000611 -0.000003856 38 1 -0.000000194 0.000001560 0.000001641 39 1 -0.000000438 0.000002932 0.000000624 40 1 0.000000174 -0.000001088 -0.000000285 41 1 -0.000000543 0.000003620 0.000000696 42 1 0.000000421 -0.000002516 0.000003171 43 1 0.000000553 -0.000003770 -0.000001936 44 1 -0.000000139 0.000001368 0.000005622 45 1 0.000000380 -0.000002613 -0.000002143 46 1 -0.000000216 0.000001459 -0.000000328 47 1 0.000000227 -0.000001527 -0.000001680 48 1 -0.000000381 0.000002577 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001548 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 0.000000047 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.98977310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-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 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 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A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92752 0.00000 0.00000 0.00003 0.00003 -2.92749 D90 0.21575 0.00000 0.00000 0.00003 0.00003 0.21578 D91 0.22900 0.00000 0.00000 0.00003 0.00003 0.22903 D92 -2.91091 -0.00000 0.00000 0.00002 0.00002 -2.91088 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.744615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707100 2.595533 2 9 0 -3.549900 -0.986259 1.770205 3 9 0 -6.992728 -0.953937 -1.394680 4 8 0 -0.814902 0.232483 -1.269213 5 7 0 -2.113617 2.018092 0.699656 6 7 0 1.554234 -1.055068 0.250590 7 7 0 -1.845303 2.724892 -0.422814 8 7 0 -3.653278 3.571430 0.626018 9 7 0 8.627958 0.998986 -1.668093 10 6 0 -1.513031 -0.224052 -0.137161 11 6 0 -0.879499 -1.583695 0.285876 12 6 0 -1.361797 0.816104 1.000588 13 6 0 -2.998513 -0.432736 -0.467572 14 6 0 -0.817885 -2.562554 -0.891171 15 6 0 0.487910 -1.412377 0.896650 16 6 0 -3.943212 -0.798724 0.489568 17 6 0 -3.470736 -0.253384 -1.767720 18 6 0 2.656786 -0.986612 1.076205 19 6 0 -5.286713 -0.979888 0.211888 20 6 0 -4.810252 -0.424950 -2.099527 21 6 0 -3.197527 2.528926 1.301331 22 6 0 2.414579 -1.304177 2.384063 23 6 0 -5.696302 -0.785253 -1.097854 24 6 0 3.951404 -0.574432 0.500174 25 6 0 -2.795533 3.643933 -0.420718 26 6 0 5.149812 -0.724917 1.208812 27 6 0 3.986526 -0.017550 -0.783973 28 6 0 6.354448 -0.319936 0.656942 29 6 0 5.185954 0.388916 -1.347053 30 6 0 6.375618 0.240334 -0.625634 31 6 0 7.621264 0.659687 -1.202539 32 1 0 -1.532483 -2.000831 1.057483 33 1 0 -0.306872 1.078900 1.099845 34 1 0 -1.726912 0.428209 1.950449 35 1 0 -0.157115 -2.177661 -1.668606 36 1 0 -1.813182 -2.713652 -1.315766 37 1 0 -0.436470 -3.528700 -0.552591 38 1 0 -1.008377 1.180252 -1.368691 39 1 0 -2.756868 0.021759 -2.534254 40 1 0 -5.984093 -1.260616 0.990668 41 1 0 -5.164519 -0.283315 -3.113207 42 1 0 -3.605963 2.119126 2.213678 43 1 0 3.099189 -1.311030 3.219138 44 1 0 -2.864399 4.390457 -1.198626 45 1 0 5.151022 -1.173062 2.196217 46 1 0 3.059610 0.094108 -1.333841 47 1 0 7.278072 -0.441139 1.211251 48 1 0 5.205145 0.821831 -2.340752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602034 4.266568 6.291968 0.000000 5 N 5.072413 3.497872 6.084811 2.958294 0.000000 6 N 2.560201 5.325989 8.704465 3.095222 4.806153 7 N 5.961614 4.635475 6.401116 2.826698 1.353329 8 N 7.156769 4.700253 5.976126 4.774604 2.188342 9 N 9.349084 12.808721 15.744666 9.482312 11.046549 10 C 3.851487 2.892722 5.669318 1.406182 2.467423 11 C 2.835114 3.113070 6.371219 2.391856 3.829769 12 C 3.662328 2.937451 6.370066 2.406595 1.449334 13 C 5.013325 2.370245 4.133392 2.419359 2.855174 14 C 3.921579 4.126928 6.400770 2.820488 5.019160 15 C 1.745602 4.153142 7.837111 3.015600 4.309857 16 C 5.232678 1.352736 3.588040 3.734035 3.365414 17 C 6.249066 3.613902 3.610313 2.745547 3.617917 18 C 2.534771 6.245366 9.960897 4.363462 5.650379 19 C 6.540181 2.333433 2.343548 4.864216 4.392533 20 C 7.397011 4.108330 2.353686 4.133335 4.590831 21 C 5.939807 3.563781 5.813979 4.190256 1.340830 22 C 1.715963 6.004408 10.143914 5.112465 5.863382 23 C 7.495026 3.587925 1.340626 4.989310 4.891362 24 C 3.982235 7.619196 11.113438 5.147768 6.598897 25 C 7.097429 5.177634 6.301226 4.034951 2.088925 26 C 4.707195 8.721724 12.420624 6.529551 7.780793 27 C 4.968479 8.016230 11.036023 4.832358 6.599753 28 C 6.081088 9.988966 13.518809 7.444113 8.785005 29 C 6.286961 9.376756 12.252584 6.003399 7.754157 30 C 6.760400 10.283991 13.443600 7.219268 8.774048 31 C 8.191658 11.676526 14.704063 8.447239 10.011569 32 H 2.776254 2.367974 6.076460 3.303956 4.076457 33 H 3.337245 3.902756 7.419957 2.566506 2.075225 34 H 3.340758 2.314411 6.389760 3.352058 2.059551 35 H 4.386970 4.975525 6.949687 2.530018 5.200087 36 H 4.788835 3.939961 5.470880 3.111019 5.151854 37 H 3.828913 4.642503 7.093873 3.847500 5.928562 38 H 5.213368 4.583206 6.353573 0.972417 2.490299 39 H 6.455415 4.491476 4.493675 2.327223 3.854515 40 H 6.946828 2.570650 2.607926 5.835832 5.080866 41 H 8.349695 5.191227 2.597194 4.752423 5.398371 42 H 5.817895 3.137392 5.825301 4.845614 2.128279 43 H 2.453023 6.812875 11.102325 6.152059 6.678636 44 H 8.044407 6.180044 6.756040 4.636180 3.129739 45 H 4.441315 8.713348 12.665435 7.041095 8.074536 46 H 4.896152 7.381593 10.107007 3.877521 5.882100 47 H 6.782587 10.856084 14.515839 8.491331 9.721798 48 H 7.107831 9.839714 12.362707 6.143004 8.014948 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611705 10.687314 12.755751 0.000000 10 C 3.201415 2.981321 4.423662 10.328564 0.000000 11 C 2.490733 4.472018 5.863861 10.043902 1.558509 12 C 3.544999 2.429676 3.603195 10.341688 1.548958 13 C 4.650868 3.361921 4.202142 11.775649 1.536027 14 C 3.033658 5.406666 6.925827 10.124827 2.553497 15 C 1.296962 4.929693 6.485447 8.868650 2.546497 16 C 5.508606 4.201135 4.381887 12.881055 2.574649 17 C 5.474176 3.649785 4.515806 12.163747 2.547978 18 C 1.379111 6.024212 7.797136 6.865032 4.409210 19 C 6.841470 5.096229 4.853257 14.179857 3.864427 20 C 6.813721 4.639375 4.973755 13.520326 3.842253 21 C 6.043866 2.199907 1.323092 12.288218 3.533508 22 C 2.313861 6.500658 7.980048 7.767278 4.790549 23 C 7.379796 5.254236 5.111396 14.446215 4.328699 24 C 2.457585 6.733443 8.662286 5.389544 5.512623 25 C 6.438303 1.321959 1.355227 11.791855 4.084914 26 C 3.735688 7.968377 9.812882 4.831762 6.815863 27 C 2.839508 6.454584 8.557772 4.833002 5.541312 28 C 4.873150 8.813215 10.737703 3.509159 7.908035 29 C 4.222196 7.466563 9.599657 3.510363 6.834908 30 C 5.068685 8.590559 10.641503 2.595248 7.917388 31 C 6.469993 9.720542 11.787161 1.159870 9.238580 32 H 3.327667 4.962016 5.977795 10.939023 2.141144 33 H 2.956141 2.719293 4.199483 9.354093 2.163952 34 H 3.981903 3.304716 3.917249 10.983759 2.197568 35 H 2.805752 5.332636 7.109185 9.341766 2.828501 36 H 4.067415 5.511458 6.830721 11.087165 2.770796 37 H 3.275189 6.411636 7.883453 10.193535 3.500323 38 H 3.766392 1.995255 4.085596 9.642689 1.934790 39 H 5.244094 3.549092 4.836427 11.459471 2.711753 40 H 7.577357 5.917076 5.377205 15.022877 4.726188 41 H 7.553303 5.225392 5.578952 13.927135 4.711022 42 H 6.368427 3.227688 2.152230 12.883777 3.923939 43 H 3.356289 7.348502 8.726883 7.732302 5.806792 44 H 7.160887 2.101082 2.149990 11.991528 4.924083 45 H 4.090999 8.426265 10.123806 5.633806 7.124246 46 H 2.469248 5.639962 7.809973 5.651286 4.737332 47 H 5.836274 9.794381 11.659229 3.490957 8.896563 48 H 4.854581 7.550427 9.738259 3.492779 7.147278 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528623 0.000000 14 C 1.532123 3.910233 3.077451 0.000000 15 C 1.507383 2.897990 3.869877 2.494857 0.000000 16 C 3.169228 3.087477 1.393743 3.845153 4.491896 17 C 3.563915 3.640736 1.394828 3.624669 4.910500 18 C 3.672389 4.405055 5.888331 4.292726 2.217552 19 C 4.448999 4.387779 2.448857 4.867443 5.831143 20 C 4.741694 4.800289 2.438388 4.687054 6.166248 21 C 4.828877 2.528658 3.455440 6.032655 5.411108 22 C 3.915542 4.546494 6.180033 4.770691 2.436423 23 C 5.074821 5.075011 2.792774 5.196198 6.528079 24 C 4.939854 5.514898 7.018401 5.351129 3.585405 25 C 5.612357 3.474525 4.081988 6.530918 6.171120 26 C 6.159700 6.694711 8.324112 6.587886 4.722645 27 C 5.222603 5.699491 7.004517 5.437913 4.124360 28 C 7.352874 7.806991 9.420994 7.672570 5.972198 29 C 6.583872 6.968999 8.272490 6.705600 5.509126 30 C 7.536222 7.927401 9.399593 7.724841 6.301896 31 C 8.916900 9.250601 10.701086 9.038750 7.719117 32 H 1.093512 2.822675 2.633242 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181562 2.622866 34 H 2.745300 1.089040 2.864441 4.224429 3.066543 35 H 2.166711 4.187897 3.544121 1.090488 2.753590 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163874 4.705945 4.019489 1.092498 2.726463 38 H 3.223911 2.423013 2.715582 3.777950 3.753981 39 H 3.749017 3.882308 2.129819 3.624645 4.935224 40 H 5.163138 5.067394 3.424257 5.650315 6.474465 41 H 5.621935 5.709004 3.422469 5.387542 7.021659 42 H 4.986072 2.864566 3.751013 6.271491 5.564699 43 H 4.950589 5.417292 7.179499 5.814156 3.496140 44 H 6.467926 4.457617 4.880124 7.254454 7.021470 45 H 6.339181 6.913981 8.605742 6.862252 4.846727 46 H 4.577672 5.051700 6.142381 4.721099 3.722664 47 H 8.289012 8.733405 10.412815 8.629316 6.866482 48 H 7.050434 7.368128 8.507805 7.059195 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.795003 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505462 4.151502 6.832472 4.226507 4.784569 22 C 6.653277 7.278626 1.367481 8.008334 8.548322 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897808 7.767533 1.475717 9.251503 9.140427 25 C 4.677926 4.178443 7.308250 5.290169 4.840796 26 C 9.121724 9.132137 2.510229 10.487132 10.499427 27 C 8.069255 7.525565 2.483456 9.376076 8.903930 28 C 10.310143 10.120160 3.780600 11.668343 11.500420 29 C 9.387509 8.690672 3.763104 10.676173 10.057471 30 C 10.430799 9.924656 4.269820 11.755864 11.302152 31 C 11.778255 11.143859 5.705174 13.088341 12.510940 32 H 2.753035 3.846059 4.310332 3.981407 4.816003 33 H 4.137739 4.473024 3.612501 5.461309 5.725206 34 H 2.924299 4.162965 4.688585 4.204464 5.161122 35 H 4.570964 3.833112 4.107387 5.593183 4.990929 36 H 3.385736 3.000778 5.355820 4.171940 3.851606 37 H 4.564658 4.627203 4.322432 5.532245 5.581778 38 H 3.997840 2.877107 4.909811 5.046642 4.191068 39 H 3.350239 1.082997 6.584822 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405898 4.636661 7.082478 4.054130 5.150377 43 H 7.570232 8.315725 2.212042 8.914963 9.572491 44 H 5.562503 4.717708 8.035622 6.057867 5.271254 45 H 9.260555 9.533799 2.740512 10.626439 10.873826 46 H 7.291192 6.553962 2.671806 8.555925 7.924041 47 H 11.250151 11.155554 4.655326 12.615974 12.533519 48 H 9.712329 8.761014 4.630356 10.947203 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 4.794137 8.841913 0.000000 24 C 7.834532 2.538385 9.781430 0.000000 25 C 2.090525 7.713356 5.337665 8.010230 0.000000 26 C 8.959583 3.032863 11.088848 1.400356 9.212531 27 C 7.902130 3.763360 9.718285 1.400137 7.715875 28 C 9.988567 4.412963 12.186731 2.421562 10.029743 29 C 9.048554 4.946545 10.948254 2.421653 8.669334 30 C 10.029753 5.208994 12.124606 2.794298 9.784502 31 C 11.260979 6.620426 13.396133 4.229675 10.864006 32 H 4.832239 4.221900 4.843604 5.693700 5.970238 33 H 3.240226 3.838563 6.111539 4.607170 3.883934 34 H 2.645198 4.510114 5.149826 5.945742 4.135851 35 H 6.341656 4.878598 5.739961 4.914659 6.512252 36 H 6.020817 5.792178 4.341064 6.411268 6.494999 37 H 6.910521 4.658425 5.957319 5.393464 7.551770 38 H 3.706793 5.654395 5.090502 5.583099 3.187836 39 H 4.603452 7.258913 3.369686 7.386752 4.193884 40 H 4.714031 8.513585 2.161183 9.971235 6.017768 41 H 5.591592 9.418326 2.143918 9.810266 5.318352 42 H 1.080340 6.927840 4.875570 8.203971 3.149902 43 H 7.620490 1.079855 9.811907 2.943062 8.517508 44 H 3.134654 8.551732 5.900661 8.601814 1.080361 45 H 9.176264 2.746015 11.343093 2.161945 9.653990 46 H 7.212783 4.024187 8.803123 2.146125 6.907803 47 H 10.888874 5.076799 13.182745 3.404427 10.992209 48 H 9.315785 5.884815 11.089142 3.404744 8.698370 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804699 6.146855 8.074002 7.525296 8.390099 33 H 5.748133 4.815001 6.821003 6.052645 6.952419 34 H 7.012065 6.349735 8.218348 7.659162 8.504262 35 H 6.209144 4.755882 7.159592 5.936253 7.043514 36 H 7.668889 6.417818 8.736798 7.656031 8.732626 37 H 6.493866 5.651956 7.607608 6.898590 7.785595 38 H 6.942369 5.169689 7.782348 6.244711 7.480572 39 H 8.779730 6.966950 9.660050 8.039445 9.332358 40 H 11.148919 10.203323 12.378846 11.530647 12.554988 41 H 11.191974 9.446565 12.120312 10.521572 11.816809 42 H 9.260775 8.437843 10.372186 9.642108 10.546256 43 H 2.930870 4.299460 4.259557 5.300425 5.284315 44 H 9.807670 8.157061 10.517513 8.991248 10.145430 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266320 3.314915 0.000000 34 H 9.868298 2.595271 1.778606 0.000000 35 H 8.292824 3.058508 4.276908 4.727831 0.000000 36 H 10.020030 2.493836 4.742110 4.532869 1.776047 37 H 9.104510 2.475473 4.896664 4.856705 1.774496 38 H 8.646924 4.034885 2.568278 3.478297 3.477093 39 H 10.482655 4.300066 4.508514 4.619369 3.513618 40 H 13.914145 4.513227 6.141343 4.679413 6.470424 41 H 12.962104 5.791045 6.572836 6.161495 5.545225 42 H 11.825867 4.755014 3.634103 2.541520 6.740109 43 H 6.624509 5.157612 4.669520 5.284484 5.936717 44 H 11.129591 6.907430 4.773921 5.187481 7.119722 45 H 4.583951 6.830165 6.005162 7.066148 6.642470 46 H 4.598457 5.585205 4.269173 5.814548 3.952255 47 H 2.675066 8.948863 7.736556 9.076999 8.160336 48 H 2.675715 8.056740 6.502778 8.162276 6.180822 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813245 0.000000 39 H 3.139703 4.681560 2.399555 0.000000 40 H 4.982715 6.188859 6.023467 4.948185 0.000000 41 H 4.513180 6.280424 4.739080 2.495003 4.297512 42 H 6.247143 7.042434 4.523528 5.259541 4.309746 43 H 6.831113 5.625379 6.642797 8.316925 9.352787 44 H 7.182419 8.308144 3.712028 4.569571 6.816166 45 H 7.950320 6.657706 7.495656 9.291915 11.200527 46 H 5.623873 5.094867 4.210634 5.939499 9.435421 47 H 9.705722 8.494606 8.828944 10.721152 13.289289 48 H 7.925097 7.345234 6.299304 8.004450 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047853 0.000000 43 H 10.461532 7.598420 0.000000 44 H 5.549803 4.165655 9.358844 0.000000 45 H 11.635808 9.355405 2.296829 10.330764 0.000000 46 H 8.422879 7.817638 4.765039 7.319206 4.294303 47 H 13.173607 11.225954 4.717137 11.490063 2.455648 48 H 10.456958 10.003072 6.316370 8.897027 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627754 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189092676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767762598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.66D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2508 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3442 2642. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000471 -0.000002979 -0.000001939 2 9 0.000000293 -0.000002018 -0.000000313 3 9 -0.000000189 0.000001678 0.000000261 4 8 -0.000000255 0.000001321 0.000000612 5 7 0.000000127 -0.000000786 0.000002858 6 7 -0.000000052 -0.000000362 -0.000001407 7 7 -0.000000176 0.000000429 0.000003560 8 7 0.000000189 -0.000000751 0.000004924 9 7 -0.000000256 0.000001796 -0.000000262 10 6 -0.000000019 0.000000119 -0.000000014 11 6 -0.000000048 -0.000000292 -0.000001545 12 6 0.000000243 -0.000001155 0.000001314 13 6 -0.000000071 0.000000576 0.000000038 14 6 -0.000000175 0.000001005 -0.000002708 15 6 0.000000233 -0.000001077 -0.000001692 16 6 0.000000053 -0.000000460 -0.000000255 17 6 -0.000000224 0.000002002 0.000000550 18 6 0.000000101 -0.000001281 -0.000001465 19 6 0.000000093 -0.000000180 0.000000001 20 6 -0.000000322 0.000002433 0.000000465 21 6 0.000000262 -0.000001458 0.000003519 22 6 0.000000384 -0.000002885 -0.000001742 23 6 -0.000000336 0.000001321 0.000000145 24 6 0.000000131 -0.000000652 -0.000001233 25 6 0.000000062 0.000000615 0.000004709 26 6 0.000000295 -0.000001478 -0.000001584 27 6 -0.000000105 0.000000812 -0.000000737 28 6 0.000000103 -0.000000810 -0.000001462 29 6 -0.000000097 0.000001405 -0.000000320 30 6 -0.000000042 0.000000642 -0.000000778 31 6 -0.000000395 0.000001127 -0.000000397 32 1 0.000000169 -0.000001201 -0.000001915 33 1 0.000000243 -0.000001297 0.000001431 34 1 0.000000349 -0.000002222 0.000000869 35 1 -0.000000316 0.000001886 -0.000002365 36 1 -0.000000243 0.000001507 -0.000002673 37 1 -0.000000137 0.000000607 -0.000003863 38 1 -0.000000275 0.000001547 0.000001608 39 1 -0.000000430 0.000002886 0.000000605 40 1 0.000000137 -0.000001056 -0.000000288 41 1 -0.000000552 0.000003602 0.000000669 42 1 0.000000473 -0.000002491 0.000003122 43 1 0.000000538 -0.000003743 -0.000001944 44 1 -0.000000135 0.000001414 0.000005633 45 1 0.000000367 -0.000002588 -0.000002138 46 1 -0.000000251 0.000001429 -0.000000332 47 1 0.000000189 -0.000001492 -0.000001664 48 1 -0.000000405 0.000002556 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000076 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= 2.32D-11 DEPred=-8.74D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.80464987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00544 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84002 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75445 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 -0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03699 0.00000 0.00000 0.00001 0.00001 3.03700 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 0.00001 0.00001 -1.02912 D11 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0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.244481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707123 2.595522 2 9 0 -3.549907 -0.986235 1.770205 3 9 0 -6.992730 -0.953912 -1.394685 4 8 0 -0.814902 0.232478 -1.269217 5 7 0 -2.113603 2.018084 0.699670 6 7 0 1.554231 -1.055083 0.250583 7 7 0 -1.845302 2.724888 -0.422801 8 7 0 -3.653252 3.571436 0.626066 9 7 0 8.627945 0.999016 -1.668086 10 6 0 -1.513029 -0.224059 -0.137166 11 6 0 -0.879503 -1.583706 0.285863 12 6 0 -1.361785 0.816091 1.000587 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817889 -2.562557 -0.891190 15 6 0 0.487907 -1.412395 0.896639 16 6 0 -3.943216 -0.798706 0.489566 17 6 0 -3.470732 -0.253391 -1.767727 18 6 0 2.656781 -0.986625 1.076200 19 6 0 -5.286718 -0.979861 0.211886 20 6 0 -4.810249 -0.424951 -2.099534 21 6 0 -3.197500 2.528924 1.301365 22 6 0 2.414572 -1.304197 2.384056 23 6 0 -5.696304 -0.785236 -1.097858 24 6 0 3.951398 -0.574437 0.500172 25 6 0 -2.795522 3.643938 -0.420683 26 6 0 5.149798 -0.724848 1.208840 27 6 0 3.986528 -0.017622 -0.784004 28 6 0 6.354431 -0.319859 0.656973 29 6 0 5.185954 0.388852 -1.347083 30 6 0 6.375609 0.240345 -0.625633 31 6 0 7.621253 0.659707 -1.202535 32 1 0 -1.532489 -2.000845 1.057467 33 1 0 -0.306858 1.078883 1.099839 34 1 0 -1.726894 0.428193 1.950449 35 1 0 -0.157118 -2.177661 -1.668623 36 1 0 -1.813187 -2.713651 -1.315788 37 1 0 -0.436477 -3.528707 -0.552617 38 1 0 -1.008382 1.180246 -1.368697 39 1 0 -2.756861 0.021739 -2.534262 40 1 0 -5.984101 -1.260576 0.990667 41 1 0 -5.164513 -0.283323 -3.113216 42 1 0 -3.605925 2.119121 2.213716 43 1 0 3.099179 -1.311053 3.219134 44 1 0 -2.864394 4.390468 -1.198584 45 1 0 5.151004 -1.172936 2.196271 46 1 0 3.059620 0.093981 -1.333896 47 1 0 7.278048 -0.441002 1.211307 48 1 0 5.205151 0.821715 -2.340804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072403 3.497848 6.084814 2.958299 0.000000 6 N 2.560201 5.325995 8.704464 3.095221 4.806146 7 N 5.961613 4.635449 6.401105 2.826704 1.353329 8 N 7.156754 4.700223 5.976146 4.774618 2.188342 9 N 9.349086 12.808714 15.744656 9.482301 11.046521 10 C 3.851484 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371219 2.391855 3.829769 12 C 3.662320 2.937443 6.370070 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419358 2.855176 14 C 3.921582 4.126953 6.400774 2.820485 5.019162 15 C 1.745602 4.153152 7.837110 3.015601 4.309853 16 C 5.232679 1.352736 3.588040 3.734034 3.365402 17 C 6.249059 3.613902 3.610313 2.745544 3.617933 18 C 2.534771 6.245368 9.960894 4.363459 5.650365 19 C 6.540181 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133333 4.590845 21 C 5.939789 3.563754 5.814000 4.190266 1.340830 22 C 1.715963 6.004409 10.143910 5.112463 5.863367 23 C 7.495023 3.587925 1.340626 4.989308 4.891365 24 C 3.982236 7.619196 11.113434 5.147763 6.598879 25 C 7.097423 5.177604 6.301227 4.034964 2.088925 26 C 4.707195 8.721716 12.420620 6.529539 7.780741 27 C 4.968481 8.016237 11.036018 4.832361 6.599772 28 C 6.081089 9.988957 13.518803 7.444099 8.784953 29 C 6.286964 9.376760 12.252577 6.003398 7.754169 30 C 6.760402 10.283988 13.443593 7.219259 8.774025 31 C 8.191660 11.676520 14.704053 8.447229 10.011543 32 H 2.776255 2.367997 6.076459 3.303956 4.076457 33 H 3.337241 3.902752 7.419959 2.566503 2.075226 34 H 3.340742 2.314405 6.389770 3.352057 2.059550 35 H 4.386972 4.975545 6.949691 2.530015 5.200088 36 H 4.788837 3.939990 5.470885 3.111016 5.151858 37 H 3.828917 4.642533 7.093878 3.847497 5.928563 38 H 5.213373 4.583196 6.353560 0.972417 2.490306 39 H 6.455406 4.491477 4.493675 2.327220 3.854541 40 H 6.946831 2.570650 2.607926 5.835830 5.080850 41 H 8.349687 5.191227 2.597194 4.752420 5.398391 42 H 5.817870 3.137367 5.825336 4.845623 2.128278 43 H 2.453021 6.812874 11.102319 6.152057 6.678619 44 H 8.044403 6.180014 6.756035 4.636194 3.129739 45 H 4.441315 8.713338 12.665434 7.041082 8.074462 46 H 4.896156 7.381609 10.107003 3.877535 5.882159 47 H 6.782587 10.856071 14.515832 8.491314 9.721728 48 H 7.107834 9.839722 12.362698 6.143007 8.014983 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687295 12.755716 0.000000 10 C 3.201412 2.981322 4.423670 10.328552 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.544989 2.429677 3.603195 10.341663 1.548958 13 C 4.650866 3.361915 4.202155 11.775639 1.536026 14 C 3.033658 5.406667 6.925837 10.124829 2.553497 15 C 1.296962 4.929696 6.485444 8.868650 2.546496 16 C 5.508608 4.201116 4.381878 12.881046 2.574649 17 C 5.474170 3.649794 4.515845 12.163734 2.547977 18 C 1.379111 6.024209 7.797119 6.865033 4.409205 19 C 6.841472 5.096208 4.853252 14.179849 3.864428 20 C 6.813716 4.639378 4.973796 13.520314 3.842252 21 C 6.043856 2.199906 1.323091 12.288182 3.533514 22 C 2.313861 6.500654 7.980026 7.767281 4.790544 23 C 7.379795 5.254226 5.111415 14.446205 4.328699 24 C 2.457585 6.733436 8.662264 5.389545 5.512616 25 C 6.438304 1.321959 1.355227 11.791830 4.084920 26 C 3.735694 7.968334 9.812817 4.831762 6.815849 27 C 2.839501 6.454617 8.557797 4.833002 5.541313 28 C 4.873154 8.813173 10.737638 3.509159 7.908020 29 C 4.222191 7.466588 9.599674 3.510363 6.834906 30 C 5.068685 8.590546 10.641475 2.595248 7.917379 31 C 6.469993 9.720526 11.787129 1.159870 9.238569 32 H 3.327667 4.962016 5.977797 10.939023 2.141144 33 H 2.956129 2.719297 4.199481 9.354063 2.163952 34 H 3.981888 3.304716 3.917247 10.983730 2.197569 35 H 2.805753 5.332638 7.109196 9.341767 2.828501 36 H 4.067416 5.511458 6.830736 11.087166 2.770797 37 H 3.275190 6.411638 7.883462 10.193542 3.500324 38 H 3.766398 1.995263 4.085609 9.642681 1.934789 39 H 5.244084 3.549116 4.836480 11.459457 2.711752 40 H 7.577362 5.917050 5.377186 15.022870 4.726189 41 H 7.553296 5.225403 5.579006 13.927121 4.711021 42 H 6.368412 3.227688 2.152230 12.883734 3.923946 43 H 3.356289 7.348496 8.726857 7.732309 5.806787 44 H 7.160891 2.101082 2.149991 11.991508 4.924089 45 H 4.091011 8.426201 10.123712 5.633805 7.124229 46 H 2.469233 5.640038 7.810044 5.651285 4.737344 47 H 5.836280 9.794319 11.659138 3.490957 8.896544 48 H 4.854572 7.550477 9.738306 3.492779 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845169 4.491900 17 C 3.563907 3.640743 1.394828 3.624657 4.910494 18 C 3.672389 4.405040 5.888327 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867457 5.831146 20 C 4.741687 4.800296 2.438388 4.687045 6.166243 21 C 4.828880 2.528658 3.455454 6.032663 5.411101 22 C 3.915542 4.546480 6.180028 4.770694 2.436423 23 C 5.074822 5.075015 2.792775 5.196202 6.528078 24 C 4.939853 5.514880 7.018396 5.351132 3.585406 25 C 5.612362 3.474526 4.081992 6.530926 6.171123 26 C 6.159707 6.694668 8.324102 6.587913 4.722650 27 C 5.222595 5.699500 7.004516 5.437887 4.124356 28 C 7.352879 7.806948 9.420983 7.672593 5.972201 29 C 6.583864 6.969001 8.272487 6.705579 5.509122 30 C 7.536221 7.927379 9.399584 7.724843 6.301897 31 C 8.916898 9.250577 10.701075 9.038752 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864446 4.224428 3.066532 35 H 2.166711 4.187894 3.544124 1.090488 2.753590 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423017 2.715574 3.777946 3.753987 39 H 3.749004 3.882318 2.129819 3.624622 4.935214 40 H 5.163147 5.067391 3.424257 5.650335 6.474471 41 H 5.621925 5.709013 3.422468 5.387527 7.021651 42 H 4.986073 2.864565 3.751031 6.271499 5.564688 43 H 4.950588 5.417277 7.179493 5.814159 3.496140 44 H 6.467931 4.457619 4.880126 7.254464 7.021475 45 H 6.339196 6.913921 8.605731 6.862299 4.846737 46 H 4.577656 5.051739 6.142386 4.721044 3.722655 47 H 8.289020 8.733350 10.412801 8.629351 6.866487 48 H 7.050421 7.368146 8.507804 7.059157 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794996 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505457 4.151536 6.832451 4.226508 4.784605 22 C 6.653276 7.278619 1.367481 8.008332 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897806 7.767525 1.475717 9.251501 9.140420 25 C 4.677910 4.178470 7.308242 5.290153 4.840818 26 C 9.121716 9.132128 2.510230 10.487126 10.499420 27 C 8.069257 7.525558 2.483456 9.376076 8.903922 28 C 10.310133 10.120149 3.780601 11.668336 11.500411 29 C 9.387508 8.690663 3.763104 10.676171 10.057462 30 C 10.430793 9.924645 4.269821 11.755859 11.302142 31 C 11.778247 11.143846 5.705175 13.088334 12.510928 32 H 2.753045 3.846050 4.310333 3.981414 4.815995 33 H 4.137737 4.473028 3.612484 5.461309 5.725210 34 H 2.924302 4.162974 4.688564 4.204470 5.161133 35 H 4.570977 3.833102 4.107389 5.593195 4.990922 36 H 3.385756 3.000764 5.355823 4.171959 3.851596 37 H 4.564676 4.627190 4.322438 5.532262 5.581768 38 H 3.997829 2.877100 4.909814 5.046628 4.191058 39 H 3.350238 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405903 4.636699 7.082449 4.054143 5.150420 43 H 7.570229 8.315717 2.212043 8.914959 9.572484 44 H 5.562485 4.717732 8.035618 6.057847 5.271273 45 H 9.260547 9.533791 2.740514 10.626434 10.873821 46 H 7.291200 6.553958 2.671806 8.555929 7.924034 47 H 11.250139 11.155542 4.655327 12.615965 12.533509 48 H 9.712331 8.761006 4.630357 10.947202 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794158 8.841909 0.000000 24 C 7.834507 2.538386 9.781426 0.000000 25 C 2.090525 7.713345 5.337666 8.010218 0.000000 26 C 8.959518 3.032860 11.088843 1.400356 9.212478 27 C 7.902146 3.763367 9.718281 1.400137 7.715908 28 C 9.988503 4.412962 12.186723 2.421563 10.029690 29 C 9.048563 4.946551 10.948248 2.421653 8.669359 30 C 10.029722 5.208997 12.124599 2.794298 9.784483 31 C 11.260945 6.620429 13.396124 4.229676 10.863983 32 H 4.832241 4.221901 4.843603 5.693701 5.970240 33 H 3.240223 3.838549 6.111542 4.607148 3.883935 34 H 2.645196 4.510092 5.149835 5.945719 4.135850 35 H 6.341663 4.878600 5.739965 4.914662 6.512262 36 H 6.020831 5.792180 4.341069 6.411270 6.495009 37 H 6.910527 4.658431 5.957323 5.393470 7.551778 38 H 3.706804 5.654399 5.090489 5.583100 3.187849 39 H 4.603495 7.258903 3.369686 7.386741 4.193929 40 H 4.714020 8.513586 2.161183 9.971235 6.017741 41 H 5.591636 9.418318 2.143918 9.810257 5.318386 42 H 1.080340 6.927806 4.875602 8.203939 3.149902 43 H 7.620461 1.079855 9.811902 2.943066 8.517494 44 H 3.134654 8.551725 5.900658 8.601807 1.080361 45 H 9.176172 2.746007 11.343090 2.161946 9.653912 46 H 7.212842 4.024196 8.803121 2.146125 6.907883 47 H 10.888787 5.076795 13.182737 3.404427 10.992131 48 H 9.315820 5.884823 11.089136 3.404744 8.698425 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525290 8.390099 33 H 5.748079 4.815013 6.820952 6.052648 6.952392 34 H 7.012017 6.349739 8.218302 7.659160 8.504237 35 H 6.209172 4.755852 7.159616 5.936227 7.043515 36 H 7.668914 6.417793 8.736819 7.656009 8.732627 37 H 6.493907 5.651924 7.607644 6.898564 7.785602 38 H 6.942353 5.169709 7.782331 6.244724 7.480567 39 H 8.779719 6.966940 9.660037 8.039433 9.332345 40 H 11.148916 10.203325 12.378840 11.530647 12.554984 41 H 11.191967 9.446554 12.120302 10.521560 11.816798 42 H 9.260703 8.437852 10.372115 9.642109 10.546218 43 H 2.930863 4.299473 4.259554 5.300438 5.284322 44 H 9.807621 8.157100 10.517463 8.991279 10.145416 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266291 3.314919 0.000000 34 H 9.868270 2.595272 1.778606 0.000000 35 H 8.292825 3.058508 4.276901 4.727827 0.000000 36 H 10.020031 2.493837 4.742109 4.532873 1.776047 37 H 9.104517 2.475474 4.896662 4.856704 1.774496 38 H 8.646917 4.034885 2.568283 3.478300 3.477089 39 H 10.482640 4.300052 4.508520 4.619379 3.513596 40 H 13.914140 4.513238 6.141342 4.679416 6.470441 41 H 12.962091 5.791034 6.572842 6.161508 5.545211 42 H 11.825827 4.755015 3.634097 2.541516 6.740116 43 H 6.624515 5.157612 4.669506 5.284460 5.936720 44 H 11.129573 6.907433 4.773923 5.187480 7.119734 45 H 4.583949 6.830182 6.005090 7.066083 6.642517 46 H 4.598456 5.585192 4.269223 5.814579 3.952189 47 H 2.675066 8.948874 7.736490 9.076939 8.160372 48 H 2.675715 8.056729 6.502800 8.162289 6.180778 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139675 4.681534 2.399554 0.000000 40 H 4.982739 6.188883 6.023453 4.948185 0.000000 41 H 4.513162 6.280407 4.739072 2.495003 4.297512 42 H 6.247159 7.042440 4.523538 5.259583 4.309747 43 H 6.831115 5.625385 6.642802 8.316916 9.352785 44 H 7.182429 8.308153 3.712041 4.569617 6.816135 45 H 7.950366 6.657777 7.495632 9.291906 11.200524 46 H 5.623821 5.094797 4.210680 5.939490 9.435428 47 H 9.705756 8.494660 8.828918 10.721139 13.289281 48 H 7.925058 7.345186 6.299329 8.004438 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.461524 7.598380 0.000000 44 H 5.549836 4.165655 9.358835 0.000000 45 H 11.635805 9.355306 2.296805 10.330688 0.000000 46 H 8.422867 7.817687 4.765056 7.319294 4.294304 47 H 13.173598 11.225860 4.717129 11.489988 2.455646 48 H 10.456943 10.003099 6.316385 8.897092 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193198441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771868500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2405 764. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000427 -0.000003109 -0.000002042 2 9 0.000000319 -0.000001957 -0.000000487 3 9 -0.000000338 0.000001684 0.000000221 4 8 -0.000000158 0.000001637 0.000000412 5 7 0.000000098 -0.000000875 0.000002709 6 7 0.000000068 -0.000000328 -0.000001354 7 7 0.000000231 0.000000567 0.000003496 8 7 0.000000199 -0.000000577 0.000004833 9 7 -0.000000224 0.000001757 -0.000000302 10 6 -0.000000040 0.000000186 0.000000231 11 6 0.000000125 -0.000000401 -0.000001528 12 6 0.000000122 -0.000001161 0.000001196 13 6 -0.000000122 0.000000534 0.000000287 14 6 -0.000000200 0.000000993 -0.000002657 15 6 0.000000073 -0.000000992 -0.000001525 16 6 0.000000134 -0.000000599 -0.000000034 17 6 -0.000000399 0.000002061 0.000000295 18 6 0.000000226 -0.000001382 -0.000001533 19 6 -0.000000063 -0.000000172 -0.000000169 20 6 -0.000000403 0.000002439 0.000000443 21 6 0.000000314 -0.000001480 0.000003608 22 6 0.000000402 -0.000002620 -0.000001809 23 6 -0.000000051 0.000001287 0.000000284 24 6 0.000000071 -0.000000683 -0.000001263 25 6 -0.000000174 0.000000315 0.000004773 26 6 0.000000180 -0.000001464 -0.000001630 27 6 -0.000000161 0.000000786 -0.000000565 28 6 0.000000151 -0.000000866 -0.000001384 29 6 -0.000000231 0.000001463 -0.000000360 30 6 -0.000000076 0.000000573 -0.000000738 31 6 -0.000000243 0.000001251 -0.000000448 32 1 0.000000153 -0.000001245 -0.000001930 33 1 0.000000169 -0.000001248 0.000001354 34 1 0.000000367 -0.000002263 0.000000921 35 1 -0.000000327 0.000001875 -0.000002343 36 1 -0.000000286 0.000001504 -0.000002689 37 1 -0.000000157 0.000000613 -0.000003844 38 1 -0.000000134 0.000001540 0.000001658 39 1 -0.000000463 0.000002915 0.000000626 40 1 0.000000185 -0.000001077 -0.000000283 41 1 -0.000000545 0.000003607 0.000000701 42 1 0.000000378 -0.000002522 0.000003195 43 1 0.000000569 -0.000003764 -0.000001938 44 1 -0.000000126 0.000001359 0.000005632 45 1 0.000000370 -0.000002650 -0.000002153 46 1 -0.000000219 0.000001464 -0.000000313 47 1 0.000000205 -0.000001547 -0.000001696 48 1 -0.000000399 0.000002573 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001548 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 0.000000050 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -4.55D-12 DEPred=-3.24D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.40961466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.582377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707116 2.595526 2 9 0 -3.549902 -0.986243 1.770206 3 9 0 -6.992731 -0.953920 -1.394677 4 8 0 -0.814902 0.232478 -1.269217 5 7 0 -2.113607 2.018087 0.699660 6 7 0 1.554232 -1.055078 0.250586 7 7 0 -1.845298 2.724889 -0.422810 8 7 0 -3.653259 3.571434 0.626040 9 7 0 8.627949 0.999011 -1.668085 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583703 0.285868 12 6 0 -1.361789 0.816096 1.000585 13 6 0 -2.998514 -0.432735 -0.467574 14 6 0 -0.817888 -2.562558 -0.891182 15 6 0 0.487908 -1.412389 0.896643 16 6 0 -3.943213 -0.798713 0.489568 17 6 0 -3.470735 -0.253390 -1.767724 18 6 0 2.656783 -0.986621 1.076202 19 6 0 -5.286716 -0.979870 0.211890 20 6 0 -4.810253 -0.424952 -2.099529 21 6 0 -3.197509 2.528926 1.301346 22 6 0 2.414574 -1.304189 2.384059 23 6 0 -5.696305 -0.785242 -1.097853 24 6 0 3.951400 -0.574435 0.500173 25 6 0 -2.795523 3.643934 -0.420704 26 6 0 5.149804 -0.724884 1.208826 27 6 0 3.986526 -0.017584 -0.783987 28 6 0 6.354438 -0.319897 0.656958 29 6 0 5.185952 0.388889 -1.347065 30 6 0 6.375611 0.240343 -0.625631 31 6 0 7.621256 0.659704 -1.202533 32 1 0 -1.532487 -2.000840 1.057473 33 1 0 -0.306862 1.078889 1.099838 34 1 0 -1.726900 0.428200 1.950447 35 1 0 -0.157116 -2.177665 -1.668615 36 1 0 -1.813185 -2.713653 -1.315779 37 1 0 -0.436477 -3.528707 -0.552604 38 1 0 -1.008378 1.180247 -1.368695 39 1 0 -2.756867 0.021744 -2.534259 40 1 0 -5.984097 -1.260589 0.990672 41 1 0 -5.164519 -0.283322 -3.113210 42 1 0 -3.605939 2.119125 2.213696 43 1 0 3.099182 -1.311042 3.219136 44 1 0 -2.864392 4.390461 -1.198608 45 1 0 5.151013 -1.173003 2.196243 46 1 0 3.059613 0.094047 -1.333866 47 1 0 7.278059 -0.441070 1.211279 48 1 0 5.205146 0.821780 -2.340774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602035 4.266568 6.291968 0.000000 5 N 5.072408 3.497858 6.084811 2.958295 0.000000 6 N 2.560201 5.325990 8.704465 3.095222 4.806147 7 N 5.961614 4.635460 6.401111 2.826700 1.353329 8 N 7.156762 4.700236 5.976136 4.774610 2.188342 9 N 9.349085 12.808713 15.744661 9.482304 11.046526 10 C 3.851486 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113079 6.371220 2.391856 3.829768 12 C 3.662324 2.937445 6.370067 2.406595 1.449333 13 C 5.013323 2.370245 4.133392 2.419359 2.855175 14 C 3.921580 4.126943 6.400775 2.820487 5.019160 15 C 1.745602 4.153146 7.837111 3.015602 4.309854 16 C 5.232677 1.352736 3.588040 3.734035 3.365406 17 C 6.249063 3.613902 3.610313 2.745547 3.617926 18 C 2.534771 6.245365 9.960896 4.363461 5.650369 19 C 6.540180 2.333433 2.343548 4.864215 4.392526 20 C 7.397008 4.108330 2.353686 4.133335 4.590838 21 C 5.939798 3.563765 5.813989 4.190261 1.340830 22 C 1.715963 6.004406 10.143911 5.112464 5.863372 23 C 7.495023 3.587925 1.340626 4.989310 4.891363 24 C 3.982236 7.619193 11.113437 5.147765 6.598884 25 C 7.097426 5.177617 6.301226 4.034956 2.088925 26 C 4.707195 8.721717 12.420622 6.529545 7.780763 27 C 4.968480 8.016230 11.036021 4.832358 6.599756 28 C 6.081088 9.988959 13.518807 7.444106 8.784974 29 C 6.286962 9.376754 12.252581 6.003397 7.754155 30 C 6.760401 10.283986 13.443597 7.219262 8.774029 31 C 8.191659 11.676519 14.704058 8.447232 10.011548 32 H 2.776255 2.367986 6.076459 3.303956 4.076457 33 H 3.337244 3.902752 7.419957 2.566504 2.075225 34 H 3.340749 2.314406 6.389764 3.352057 2.059551 35 H 4.386970 4.975538 6.949693 2.530018 5.200088 36 H 4.788836 3.939979 5.470885 3.111017 5.151855 37 H 3.828915 4.642519 7.093877 3.847500 5.928562 38 H 5.213371 4.583201 6.353569 0.972417 2.490301 39 H 6.455411 4.491476 4.493675 2.327223 3.854530 40 H 6.946828 2.570650 2.607926 5.835831 5.080856 41 H 8.349691 5.191227 2.597194 4.752423 5.398382 42 H 5.817882 3.137377 5.825317 4.845618 2.128279 43 H 2.453022 6.812871 11.102321 6.152058 6.678624 44 H 8.044405 6.180027 6.756038 4.636186 3.129739 45 H 4.441316 8.713341 12.665434 7.041089 8.074498 46 H 4.896153 7.381598 10.107006 3.877526 5.882122 47 H 6.782587 10.856075 14.515836 8.491322 9.721759 48 H 7.107832 9.839714 12.362703 6.143003 8.014957 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687295 12.755722 0.000000 10 C 3.201413 2.981321 4.423666 10.328556 0.000000 11 C 2.490732 4.472018 5.863863 10.043901 1.558509 12 C 3.544992 2.429676 3.603195 10.341669 1.548958 13 C 4.650867 3.361919 4.202149 11.775642 1.536027 14 C 3.033658 5.406666 6.925833 10.124830 2.553498 15 C 1.296962 4.929693 6.485444 8.868650 2.546497 16 C 5.508606 4.201125 4.381881 12.881048 2.574649 17 C 5.474174 3.649792 4.515827 12.163741 2.547978 18 C 1.379111 6.024208 7.797124 6.865033 4.409207 19 C 6.841471 5.096218 4.853254 14.179851 3.864428 20 C 6.813719 4.639379 4.973777 13.520321 3.842253 21 C 6.043858 2.199907 1.323091 12.288190 3.533511 22 C 2.313861 6.500653 7.980033 7.767279 4.790546 23 C 7.379796 5.254232 5.111406 14.446209 4.328699 24 C 2.457585 6.733435 8.662270 5.389544 5.512618 25 C 6.438301 1.321959 1.355227 11.791831 4.084916 26 C 3.735691 7.968352 9.812845 4.831762 6.815855 27 C 2.839505 6.454593 8.557777 4.833002 5.541310 28 C 4.873152 8.813189 10.737664 3.509159 7.908026 29 C 4.222193 7.466567 9.599656 3.510363 6.834904 30 C 5.068685 8.590545 10.641480 2.595248 7.917381 31 C 6.469993 9.720525 11.787135 1.159870 9.238572 32 H 3.327667 4.962016 5.977796 10.939023 2.141144 33 H 2.956132 2.719294 4.199481 9.354070 2.163952 34 H 3.981893 3.304716 3.917249 10.983738 2.197568 35 H 2.805752 5.332638 7.109192 9.341768 2.828502 36 H 4.067416 5.511457 6.830729 11.087167 2.770796 37 H 3.275191 6.411637 7.883457 10.193544 3.500324 38 H 3.766394 1.995257 4.085602 9.642680 1.934789 39 H 5.244090 3.549107 4.836456 11.459465 2.711753 40 H 7.577359 5.917062 5.377193 15.022871 4.726188 41 H 7.553301 5.225400 5.578982 13.927129 4.711022 42 H 6.368417 3.227688 2.152230 12.883746 3.923942 43 H 3.356289 7.348496 8.726866 7.732305 5.806789 44 H 7.160887 2.101082 2.149991 11.991507 4.924086 45 H 4.091005 8.426231 10.123756 5.633805 7.124237 46 H 2.469240 5.639992 7.810001 5.651285 4.737335 47 H 5.836277 9.794345 11.659178 3.490956 8.896552 48 H 4.854577 7.550442 9.738271 3.492778 7.147276 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845163 4.491898 17 C 3.563911 3.640740 1.394828 3.624663 4.910497 18 C 3.672389 4.405045 5.888329 4.292728 2.217552 19 C 4.449003 4.387777 2.448857 4.867452 5.831144 20 C 4.741690 4.800293 2.438388 4.687050 6.166246 21 C 4.828878 2.528658 3.455447 6.032660 5.411103 22 C 3.915542 4.546485 6.180030 4.770693 2.436423 23 C 5.074822 5.075013 2.792775 5.196202 6.528079 24 C 4.939854 5.514885 7.018398 5.351131 3.585405 25 C 5.612359 3.474525 4.081989 6.530922 6.171120 26 C 6.159704 6.694686 8.324107 6.587900 4.722648 27 C 5.222599 5.699490 7.004516 5.437902 4.124358 28 C 7.352877 7.806966 9.420988 7.672583 5.972200 29 C 6.583867 6.968994 8.272487 6.705592 5.509124 30 C 7.536222 7.927385 9.399587 7.724844 6.301897 31 C 8.916899 9.250582 10.701079 9.038753 7.719117 32 H 1.093512 2.822676 2.633241 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622864 34 H 2.745298 1.089040 2.864444 4.224428 3.066536 35 H 2.166711 4.187896 3.544125 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726464 38 H 3.223912 2.423014 2.715579 3.777949 3.753983 39 H 3.749010 3.882314 2.129819 3.624633 4.935219 40 H 5.163143 5.067391 3.424257 5.650328 6.474467 41 H 5.621930 5.709009 3.422469 5.387535 7.021655 42 H 4.986072 2.864565 3.751022 6.271495 5.564692 43 H 4.950589 5.417282 7.179495 5.814159 3.496140 44 H 6.467928 4.457618 4.880125 7.254459 7.021471 45 H 6.339188 6.913949 8.605736 6.862276 4.846732 46 H 4.577664 5.051714 6.142382 4.721073 3.722659 47 H 8.289016 8.733374 10.412808 8.629334 6.866485 48 H 7.050427 7.368130 8.507803 7.059178 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.795000 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505458 4.151520 6.832458 4.226506 4.784589 22 C 6.653275 7.278623 1.367481 8.008331 8.548318 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767529 1.475717 9.251501 9.140424 25 C 4.677917 4.178458 7.308243 5.290160 4.840808 26 C 9.121719 9.132133 2.510229 10.487128 10.499424 27 C 8.069254 7.525562 2.483456 9.376075 8.903927 28 C 10.310136 10.120155 3.780601 11.668339 11.500417 29 C 9.387507 8.690668 3.763104 10.676171 10.057467 30 C 10.430794 9.924651 4.269820 11.755860 11.302148 31 C 11.778248 11.143852 5.705175 13.088336 12.510934 32 H 2.753040 3.846053 4.310333 3.981410 4.815998 33 H 4.137737 4.473027 3.612490 5.461308 5.725209 34 H 2.924299 4.162970 4.688571 4.204466 5.161128 35 H 4.570973 3.833110 4.107388 5.593193 4.990929 36 H 3.385749 3.000770 5.355822 4.171953 3.851601 37 H 4.564668 4.627196 4.322438 5.532255 5.581773 38 H 3.997835 2.877107 4.909811 5.046636 4.191066 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405899 4.636681 7.082460 4.054135 5.150399 43 H 7.570228 8.315721 2.212042 8.914959 9.572487 44 H 5.562493 4.717722 8.035617 6.057856 5.271265 45 H 9.260550 9.533796 2.740513 10.626436 10.873824 46 H 7.291194 6.553960 2.671806 8.555926 7.924038 47 H 11.250144 11.155548 4.655327 12.615968 12.533515 48 H 9.712328 8.761010 4.630356 10.947201 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 4.794147 8.841910 0.000000 24 C 7.834515 2.538385 9.781428 0.000000 25 C 2.090525 7.713347 5.337665 8.010220 0.000000 26 C 8.959546 3.032862 11.088845 1.400356 9.212501 27 C 7.902131 3.763363 9.718283 1.400137 7.715885 28 C 9.988529 4.412962 12.186727 2.421563 10.029711 29 C 9.048550 4.946548 10.948251 2.421653 8.669337 30 C 10.029730 5.208995 12.124602 2.794298 9.784484 31 C 11.260953 6.620427 13.396128 4.229675 10.863985 32 H 4.832240 4.221901 4.843603 5.693701 5.970238 33 H 3.240224 3.838554 6.111540 4.607155 3.883933 34 H 2.645198 4.510099 5.149830 5.945726 4.135851 35 H 6.341660 4.878598 5.739967 4.914661 6.512257 36 H 6.020824 5.792180 4.341069 6.411270 6.495003 37 H 6.910524 4.658430 5.957322 5.393470 7.551774 38 H 3.706798 5.654395 5.090498 5.583097 3.187841 39 H 4.603476 7.258909 3.369686 7.386748 4.193909 40 H 4.714023 8.513584 2.161183 9.971233 6.017752 41 H 5.591616 9.418322 2.143918 9.810263 5.318371 42 H 1.080340 6.927819 4.875585 8.203950 3.149902 43 H 7.620471 1.079855 9.811903 2.943064 8.517498 44 H 3.134654 8.551726 5.900660 8.601806 1.080361 45 H 9.176215 2.746012 11.343091 2.161945 9.653949 46 H 7.212805 4.024190 8.803122 2.146125 6.907835 47 H 10.888825 5.076797 13.182741 3.404427 10.992165 48 H 9.315792 5.884818 11.089139 3.404743 8.698386 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804703 6.146851 8.074006 7.525293 8.390099 33 H 5.748103 4.815000 6.820973 6.052639 6.952399 34 H 7.012037 6.349731 8.218320 7.659155 8.504244 35 H 6.209158 4.755868 7.159604 5.936242 7.043515 36 H 7.668902 6.417806 8.736809 7.656022 8.732628 37 H 6.493889 5.651944 7.607630 6.898582 7.785604 38 H 6.942359 5.169695 7.782337 6.244713 7.480565 39 H 8.779726 6.966946 9.660045 8.039440 9.332353 40 H 11.148916 10.203323 12.378841 11.530645 12.554984 41 H 11.191972 9.446561 12.120309 10.521568 11.816805 42 H 9.260734 8.437841 10.372144 9.642100 10.546229 43 H 2.930867 4.299466 4.259556 5.300431 5.284318 44 H 9.807642 8.157073 10.517482 8.991254 10.145415 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266298 3.314918 0.000000 34 H 9.868277 2.595271 1.778606 0.000000 35 H 8.292826 3.058508 4.276903 4.727829 0.000000 36 H 10.020032 2.493837 4.742108 4.532871 1.776047 37 H 9.104518 2.475473 4.896663 4.856703 1.774496 38 H 8.646916 4.034885 2.568279 3.478298 3.477093 39 H 10.482648 4.300057 4.508519 4.619375 3.513609 40 H 13.914140 4.513232 6.141341 4.679413 6.470436 41 H 12.962100 5.791038 6.572840 6.161502 5.545221 42 H 11.825838 4.755015 3.634100 2.541519 6.740113 43 H 6.624511 5.157612 4.669511 5.284468 5.936718 44 H 11.129572 6.907431 4.773921 5.187480 7.119728 45 H 4.583950 6.830174 6.005125 7.066113 6.642492 46 H 4.598456 5.585198 4.269190 5.814557 3.952224 47 H 2.675066 8.948869 7.736519 9.076965 8.160354 48 H 2.675715 8.056734 6.502780 8.162276 6.180803 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813245 0.000000 39 H 3.139686 4.681546 2.399559 0.000000 40 H 4.982732 6.188873 6.023461 4.948185 0.000000 41 H 4.513170 6.280415 4.739080 2.495003 4.297512 42 H 6.247152 7.042437 4.523532 5.259563 4.309743 43 H 6.831115 5.625384 6.642798 8.316921 9.352783 44 H 7.182423 8.308148 3.712033 4.569597 6.816149 45 H 7.950343 6.657743 7.495643 9.291912 11.200524 46 H 5.623848 5.094837 4.210652 5.939496 9.435423 47 H 9.705740 8.494637 8.828928 10.721147 13.289284 48 H 7.925079 7.345216 6.299310 8.004445 11.858919 41 42 43 44 45 41 H 0.000000 42 H 6.047879 0.000000 43 H 10.461528 7.598395 0.000000 44 H 5.549823 4.165655 9.358836 0.000000 45 H 11.635808 9.355353 2.296818 10.330724 0.000000 46 H 8.422875 7.817655 4.765047 7.319242 4.294303 47 H 13.173604 11.225901 4.717134 11.490020 2.455648 48 H 10.456953 10.003076 6.316377 8.897048 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193091240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771761199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1371 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000456 -0.000002869 -0.000001954 2 9 0.000000299 -0.000002029 -0.000000269 3 9 -0.000000246 0.000001655 0.000000244 4 8 -0.000000305 0.000001276 0.000000559 5 7 0.000000030 -0.000000547 0.000002975 6 7 -0.000000103 -0.000000332 -0.000001424 7 7 -0.000000295 0.000000292 0.000003532 8 7 0.000000043 -0.000000784 0.000004898 9 7 -0.000000350 0.000001739 -0.000000230 10 6 -0.000000048 0.000000115 0.000000049 11 6 -0.000000038 -0.000000276 -0.000001594 12 6 0.000000221 -0.000001166 0.000001312 13 6 -0.000000028 0.000000533 -0.000000020 14 6 -0.000000195 0.000001029 -0.000002702 15 6 0.000000262 -0.000001165 -0.000001643 16 6 0.000000143 -0.000000455 -0.000000307 17 6 -0.000000205 0.000002017 0.000000590 18 6 0.000000112 -0.000001196 -0.000001447 19 6 -0.000000012 -0.000000213 -0.000000040 20 6 -0.000000319 0.000002459 0.000000459 21 6 0.000000398 -0.000001617 0.000003508 22 6 0.000000400 -0.000002984 -0.000001742 23 6 -0.000000249 0.000001337 0.000000187 24 6 0.000000166 -0.000000638 -0.000001200 25 6 0.000000281 0.000000714 0.000004725 26 6 0.000000268 -0.000001506 -0.000001603 27 6 -0.000000145 0.000000841 -0.000000700 28 6 0.000000050 -0.000000849 -0.000001383 29 6 -0.000000145 0.000001408 -0.000000377 30 6 -0.000000098 0.000000609 -0.000000756 31 6 -0.000000143 0.000001239 -0.000000505 32 1 0.000000186 -0.000001199 -0.000001903 33 1 0.000000247 -0.000001311 0.000001413 34 1 0.000000363 -0.000002181 0.000000892 35 1 -0.000000323 0.000001878 -0.000002366 36 1 -0.000000246 0.000001505 -0.000002676 37 1 -0.000000132 0.000000596 -0.000003862 38 1 -0.000000251 0.000001531 0.000001613 39 1 -0.000000427 0.000002909 0.000000620 40 1 0.000000148 -0.000001066 -0.000000275 41 1 -0.000000549 0.000003600 0.000000675 42 1 0.000000471 -0.000002454 0.000003097 43 1 0.000000552 -0.000003768 -0.000001955 44 1 -0.000000170 0.000001425 0.000005605 45 1 0.000000362 -0.000002567 -0.000002127 46 1 -0.000000244 0.000001407 -0.000000357 47 1 0.000000209 -0.000001474 -0.000001642 48 1 -0.000000398 0.000002534 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000078 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= -2.73D-12 DEPred=-9.58D-12 R= 2.85D-01 Trust test= 2.85D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.08538190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 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-0.00000 0.00000 -0.00001 -0.00001 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.799460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707133 2.595514 2 9 0 -3.549909 -0.986236 1.770201 3 9 0 -6.992732 -0.953897 -1.394688 4 8 0 -0.814902 0.232481 -1.269219 5 7 0 -2.113600 2.018078 0.699681 6 7 0 1.554231 -1.055089 0.250577 7 7 0 -1.845306 2.724886 -0.422790 8 7 0 -3.653242 3.571439 0.626098 9 7 0 8.627943 0.999023 -1.668084 10 6 0 -1.513029 -0.224060 -0.137169 11 6 0 -0.879504 -1.583711 0.285853 12 6 0 -1.361782 0.816084 1.000590 13 6 0 -2.998513 -0.432732 -0.467579 14 6 0 -0.817891 -2.562556 -0.891206 15 6 0 0.487905 -1.412403 0.896631 16 6 0 -3.943217 -0.798704 0.489562 17 6 0 -3.470732 -0.253386 -1.767729 18 6 0 2.656779 -0.986631 1.076196 19 6 0 -5.286720 -0.979854 0.211882 20 6 0 -4.810249 -0.424941 -2.099537 21 6 0 -3.197488 2.528921 1.301388 22 6 0 2.414568 -1.304205 2.384051 23 6 0 -5.696305 -0.785225 -1.097861 24 6 0 3.951397 -0.574440 0.500169 25 6 0 -2.795521 3.643941 -0.420659 26 6 0 5.149789 -0.724792 1.208863 27 6 0 3.986535 -0.017681 -0.784030 28 6 0 6.354422 -0.319801 0.656997 29 6 0 5.185961 0.388793 -1.347108 30 6 0 6.375608 0.240345 -0.625633 31 6 0 7.621251 0.659711 -1.202534 32 1 0 -1.532490 -2.000853 1.057454 33 1 0 -0.306854 1.078874 1.099839 34 1 0 -1.726888 0.428181 1.950450 35 1 0 -0.157119 -2.177656 -1.668636 36 1 0 -1.813188 -2.713646 -1.315805 37 1 0 -0.436479 -3.528708 -0.552637 38 1 0 -1.008383 1.180249 -1.368694 39 1 0 -2.756861 0.021744 -2.534263 40 1 0 -5.984104 -1.260568 0.990664 41 1 0 -5.164513 -0.283311 -3.113218 42 1 0 -3.605907 2.119117 2.213742 43 1 0 3.099173 -1.311065 3.219130 44 1 0 -2.864397 4.390474 -1.198557 45 1 0 5.150990 -1.172833 2.196316 46 1 0 3.059633 0.093877 -1.333942 47 1 0 7.278032 -0.440897 1.211352 48 1 0 5.205164 0.821612 -2.340849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602032 4.266568 6.291965 0.000000 5 N 5.072395 3.497842 6.084813 2.958300 0.000000 6 N 2.560200 5.325996 8.704465 3.095223 4.806146 7 N 5.961609 4.635440 6.401096 2.826705 1.353329 8 N 7.156744 4.700218 5.976155 4.774624 2.188342 9 N 9.349087 12.808713 15.744654 9.482299 11.046517 10 C 3.851481 2.892723 5.669317 1.406182 2.467426 11 C 2.835114 3.113090 6.371220 2.391855 3.829769 12 C 3.662313 2.937441 6.370070 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419358 2.855177 14 C 3.921585 4.126959 6.400777 2.820484 5.019162 15 C 1.745602 4.153154 7.837111 3.015602 4.309852 16 C 5.232677 1.352736 3.588040 3.734033 3.365398 17 C 6.249056 3.613902 3.610313 2.745544 3.617937 18 C 2.534771 6.245368 9.960894 4.363459 5.650359 19 C 6.540179 2.333433 2.343548 4.864213 4.392520 20 C 7.397002 4.108330 2.353686 4.133332 4.590847 21 C 5.939777 3.563750 5.814011 4.190272 1.340830 22 C 1.715963 6.004407 10.143909 5.112461 5.863359 23 C 7.495021 3.587925 1.340626 4.989307 4.891364 24 C 3.982237 7.619195 11.113434 5.147762 6.598874 25 C 7.097416 5.177597 6.301224 4.034968 2.088925 26 C 4.707195 8.721708 12.420620 6.529533 7.780709 27 C 4.968484 8.016245 11.036019 4.832369 6.599801 28 C 6.081089 9.988950 13.518802 7.444093 8.784925 29 C 6.286967 9.376766 12.252578 6.003404 7.754193 30 C 6.760403 10.283988 13.443593 7.219259 8.774021 31 C 8.191662 11.676519 14.704053 8.447227 10.011539 32 H 2.776255 2.368002 6.076460 3.303955 4.076457 33 H 3.337236 3.902751 7.419959 2.566501 2.075226 34 H 3.340731 2.314405 6.389774 3.352057 2.059550 35 H 4.386974 4.975550 6.949694 2.530014 5.200089 36 H 4.788840 3.939997 5.470888 3.111014 5.151858 37 H 3.828923 4.642541 7.093881 3.847497 5.928564 38 H 5.213371 4.583194 6.353557 0.972417 2.490309 39 H 6.455403 4.491477 4.493675 2.327220 3.854547 40 H 6.946830 2.570650 2.607926 5.835830 5.080845 41 H 8.349684 5.191227 2.597194 4.752420 5.398394 42 H 5.817855 3.137368 5.825355 4.845629 2.128278 43 H 2.453020 6.812870 11.102317 6.152056 6.678610 44 H 8.044398 6.180005 6.756029 4.636198 3.129739 45 H 4.441314 8.713325 12.665435 7.041073 8.074411 46 H 4.896160 7.381625 10.107006 3.877553 5.882220 47 H 6.782586 10.856059 14.515831 8.491305 9.721684 48 H 7.107837 9.839733 12.362699 6.143018 8.015028 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611704 10.687297 12.755709 0.000000 10 C 3.201412 2.981320 4.423675 10.328551 0.000000 11 C 2.490732 4.472019 5.863869 10.043900 1.558509 12 C 3.544987 2.429677 3.603195 10.341658 1.548958 13 C 4.650866 3.361910 4.202163 11.775637 1.536026 14 C 3.033658 5.406666 6.925844 10.124829 2.553497 15 C 1.296961 4.929696 6.485443 8.868650 2.546496 16 C 5.508609 4.201107 4.381880 12.881045 2.574649 17 C 5.474170 3.649791 4.515861 12.163733 2.547976 18 C 1.379111 6.024208 7.797112 6.865034 4.409203 19 C 6.841474 5.096198 4.853256 14.179848 3.864428 20 C 6.813716 4.639373 4.973812 13.520312 3.842252 21 C 6.043854 2.199906 1.323091 12.288172 3.533519 22 C 2.313861 6.500650 7.980014 7.767283 4.790541 23 C 7.379796 5.254217 5.111425 14.446203 4.328699 24 C 2.457585 6.733436 8.662257 5.389545 5.512614 25 C 6.438306 1.321959 1.355227 11.791828 4.084922 26 C 3.735699 7.968307 9.812776 4.831762 6.815841 27 C 2.839495 6.454653 8.557829 4.833002 5.541321 28 C 4.873157 8.813149 10.737599 3.509159 7.908012 29 C 4.222187 7.466620 9.599702 3.510362 6.834912 30 C 5.068686 8.590548 10.641468 2.595248 7.917378 31 C 6.469993 9.720527 11.787122 1.159870 9.238568 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956126 2.719299 4.199479 9.354057 2.163951 34 H 3.981884 3.304716 3.917247 10.983723 2.197569 35 H 2.805753 5.332637 7.109203 9.341766 2.828501 36 H 4.067416 5.511455 6.830745 11.087165 2.770797 37 H 3.275190 6.411637 7.883467 10.193543 3.500324 38 H 3.766400 1.995264 4.085616 9.642680 1.934788 39 H 5.244084 3.549117 4.836498 11.459455 2.711752 40 H 7.577363 5.917038 5.377185 15.022869 4.726189 41 H 7.553296 5.225399 5.579025 13.927119 4.711020 42 H 6.368408 3.227688 2.152230 12.883721 3.923952 43 H 3.356289 7.348493 8.726842 7.732314 5.806784 44 H 7.160895 2.101082 2.149991 11.991509 4.924091 45 H 4.091020 8.426155 10.123646 5.633804 7.124218 46 H 2.469222 5.640109 7.810114 5.651285 4.737361 47 H 5.836285 9.794279 11.659079 3.490957 8.896533 48 H 4.854566 7.550532 9.738361 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528626 0.000000 14 C 1.532123 3.910231 3.077454 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169238 3.087474 1.393743 3.845173 4.491901 17 C 3.563906 3.640745 1.394828 3.624655 4.910493 18 C 3.672390 4.405034 5.888326 4.292731 2.217553 19 C 4.449008 4.387778 2.448857 4.867462 5.831147 20 C 4.741686 4.800297 2.438388 4.687045 6.166242 21 C 4.828883 2.528658 3.455463 6.032669 5.411099 22 C 3.915542 4.546472 6.180025 4.770696 2.436423 23 C 5.074822 5.075016 2.792775 5.196204 6.528079 24 C 4.939854 5.514874 7.018395 5.351133 3.585406 25 C 5.612364 3.474527 4.081993 6.530929 6.171123 26 C 6.159713 6.694642 8.324097 6.587933 4.722654 27 C 5.222589 5.699520 7.004521 5.437866 4.124353 28 C 7.352883 7.806926 9.420978 7.672610 5.972204 29 C 6.583859 6.969017 8.272491 6.705561 5.509120 30 C 7.536221 7.927375 9.399583 7.724843 6.301897 31 C 8.916898 9.250572 10.701074 9.038752 7.719117 32 H 1.093512 2.822678 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745296 1.089039 2.864449 4.224428 3.066528 35 H 2.166711 4.187893 3.544125 1.090488 2.753590 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726464 38 H 3.223912 2.423017 2.715572 3.777945 3.753988 39 H 3.749001 3.882320 2.129819 3.624617 4.935212 40 H 5.163150 5.067390 3.424257 5.650342 6.474473 41 H 5.621924 5.709015 3.422468 5.387525 7.021650 42 H 4.986077 2.864565 3.751045 6.271506 5.564685 43 H 4.950588 5.417269 7.179490 5.814162 3.496140 44 H 6.467933 4.457619 4.880126 7.254466 7.021477 45 H 6.339207 6.913881 8.605724 6.862336 4.846745 46 H 4.577645 5.051784 6.142397 4.721000 3.722649 47 H 8.289027 8.733316 10.412793 8.629377 6.866491 48 H 7.050413 7.368176 8.507811 7.059125 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794995 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505462 4.151551 6.832442 4.226514 4.784621 22 C 6.653273 7.278616 1.367481 8.008330 8.548313 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897805 7.767524 1.475717 9.251501 9.140419 25 C 4.677906 4.178476 7.308239 5.290148 4.840823 26 C 9.121711 9.132125 2.510231 10.487123 10.499418 27 C 8.069263 7.525560 2.483457 9.376080 8.903923 28 C 10.310128 10.120146 3.780602 11.668332 11.500409 29 C 9.387513 8.690665 3.763105 10.676174 10.057462 30 C 10.430792 9.924644 4.269822 11.755859 11.302141 31 C 11.778246 11.143845 5.705176 13.088333 12.510927 32 H 2.753047 3.846048 4.310334 3.981416 4.815994 33 H 4.137737 4.473028 3.612477 5.461309 5.725210 34 H 2.924304 4.162978 4.688555 4.204472 5.161137 35 H 4.570981 3.833101 4.107392 5.593200 4.990922 36 H 3.385761 3.000761 5.355825 4.171964 3.851595 37 H 4.564680 4.627188 4.322442 5.532267 5.581767 38 H 3.997827 2.877099 4.909814 5.046626 4.191056 39 H 3.350238 1.082997 6.584811 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405914 4.636718 7.082437 4.054158 5.150441 43 H 7.570225 8.315714 2.212043 8.914956 9.572481 44 H 5.562479 4.717736 8.035618 6.057839 5.271274 45 H 9.260539 9.533789 2.740516 10.626430 10.873821 46 H 7.291212 6.553963 2.671807 8.555938 7.924037 47 H 11.250130 11.155537 4.655327 12.615959 12.533507 48 H 9.712339 8.761008 4.630357 10.947208 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881874 0.000000 23 C 4.794169 8.841907 0.000000 24 C 7.834498 2.538387 9.781425 0.000000 25 C 2.090525 7.713338 5.337665 8.010216 0.000000 26 C 8.959478 3.032857 11.088841 1.400356 9.212444 27 C 7.902174 3.763372 9.718283 1.400137 7.715945 28 C 9.988466 4.412960 12.186721 2.421563 10.029659 29 C 9.048586 4.946556 10.948250 2.421653 8.669392 30 C 10.029714 5.208999 12.124598 2.794299 9.784482 31 C 11.260937 6.620431 13.396123 4.229676 10.863982 32 H 4.832244 4.221901 4.843604 5.693701 5.970241 33 H 3.240220 3.838542 6.111541 4.607141 3.883934 34 H 2.645195 4.510080 5.149838 5.945711 4.135850 35 H 6.341668 4.878603 5.739968 4.914663 6.512265 36 H 6.020839 5.792183 4.341072 6.411271 6.495012 37 H 6.910532 4.658436 5.957326 5.393473 7.551780 38 H 3.706809 5.654397 5.090486 5.583100 3.187854 39 H 4.603511 7.258900 3.369686 7.386740 4.193940 40 H 4.714022 8.513584 2.161183 9.971235 6.017732 41 H 5.591653 9.418316 2.143918 9.810257 5.318393 42 H 1.080340 6.927789 4.875621 8.203927 3.149902 43 H 7.620445 1.079855 9.811899 2.943068 8.517486 44 H 3.134654 8.551721 5.900654 8.601807 1.080361 45 H 9.176109 2.745999 11.343089 2.161946 9.653855 46 H 7.212903 4.024203 8.803125 2.146125 6.907957 47 H 10.888731 5.076791 13.182734 3.404427 10.992081 48 H 9.315866 5.884829 11.089138 3.404744 8.698485 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074013 7.525286 8.390099 33 H 5.748048 4.815038 6.820924 6.052667 6.952387 34 H 7.011988 6.349754 8.218276 7.659173 8.504230 35 H 6.209194 4.755827 7.159634 5.936206 7.043515 36 H 7.668933 6.417773 8.736835 7.655991 8.732627 37 H 6.493937 5.651895 7.607670 6.898539 7.785604 38 H 6.942339 5.169727 7.782318 6.244740 7.480567 39 H 8.779717 6.966941 9.660035 8.039433 9.332344 40 H 11.148912 10.203330 12.378836 11.530651 12.554984 41 H 11.191967 9.446553 12.120302 10.521558 11.816797 42 H 9.260659 8.437874 10.372074 9.642127 10.546206 43 H 2.930856 4.299483 4.259551 5.300447 5.284327 44 H 9.807589 8.157141 10.517433 8.991318 10.145418 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266285 3.314921 0.000000 34 H 9.868263 2.595273 1.778606 0.000000 35 H 8.292825 3.058508 4.276898 4.727826 0.000000 36 H 10.020031 2.493837 4.742108 4.532874 1.776046 37 H 9.104518 2.475474 4.896661 4.856703 1.774496 38 H 8.646916 4.034885 2.568282 3.478301 3.477088 39 H 10.482639 4.300049 4.508520 4.619382 3.513592 40 H 13.914139 4.513241 6.141341 4.679418 6.470446 41 H 12.962090 5.791032 6.572842 6.161512 5.545210 42 H 11.825814 4.755020 3.634093 2.541515 6.740122 43 H 6.624520 5.157611 4.669500 5.284448 5.936722 44 H 11.129575 6.907433 4.773923 5.187480 7.119737 45 H 4.583949 6.830193 6.005041 7.066039 6.642555 46 H 4.598456 5.585182 4.269279 5.814617 3.952135 47 H 2.675067 8.948880 7.736449 9.076902 8.160400 48 H 2.675714 8.056722 6.502835 8.162315 6.180741 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813242 0.000000 39 H 3.139668 4.681529 2.399554 0.000000 40 H 4.982747 6.188891 6.023450 4.948185 0.000000 41 H 4.513159 6.280404 4.739070 2.495002 4.297512 42 H 6.247170 7.042446 4.523544 5.259601 4.309758 43 H 6.831117 5.625389 6.642801 8.316913 9.352782 44 H 7.182431 8.308155 3.712045 4.569626 6.816123 45 H 7.950401 6.657830 7.495610 9.291905 11.200518 46 H 5.623780 5.094738 4.210721 5.939493 9.435438 47 H 9.705782 8.494700 8.828898 10.721136 13.289274 48 H 7.925026 7.345143 6.299356 8.004439 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047927 0.000000 43 H 10.461521 7.598359 0.000000 44 H 5.549841 4.165655 9.358829 0.000000 45 H 11.635807 9.355239 2.296783 10.330633 0.000000 46 H 8.422866 7.817741 4.765070 7.319372 4.294304 47 H 13.173598 11.225800 4.717121 11.489939 2.455645 48 H 10.456941 10.003139 6.316398 8.897159 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627754 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193220034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771890287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2025 91. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2700 1512. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000436 -0.000003191 -0.000002049 2 9 0.000000310 -0.000001976 -0.000000570 3 9 -0.000000305 0.000001679 0.000000230 4 8 -0.000000128 0.000001669 0.000000413 5 7 0.000000182 -0.000000997 0.000002559 6 7 0.000000163 -0.000000356 -0.000001351 7 7 0.000000289 0.000000671 0.000003676 8 7 0.000000167 -0.000000460 0.000004813 9 7 -0.000000148 0.000001777 -0.000000337 10 6 -0.000000053 0.000000211 0.000000238 11 6 0.000000132 -0.000000457 -0.000001474 12 6 0.000000115 -0.000001065 0.000001211 13 6 -0.000000169 0.000000555 0.000000321 14 6 -0.000000177 0.000000980 -0.000002648 15 6 -0.000000016 -0.000000928 -0.000001511 16 6 0.000000063 -0.000000573 0.000000027 17 6 -0.000000406 0.000002060 0.000000291 18 6 0.000000235 -0.000001427 -0.000001559 19 6 0.000000076 -0.000000178 -0.000000103 20 6 -0.000000403 0.000002442 0.000000438 21 6 0.000000333 -0.000001516 0.000003623 22 6 0.000000396 -0.000002526 -0.000001823 23 6 -0.000000119 0.000001272 0.000000256 24 6 0.000000022 -0.000000679 -0.000001293 25 6 -0.000000253 0.000000186 0.000004659 26 6 0.000000185 -0.000001449 -0.000001620 27 6 -0.000000129 0.000000770 -0.000000555 28 6 0.000000212 -0.000000884 -0.000001397 29 6 -0.000000268 0.000001482 -0.000000346 30 6 -0.000000088 0.000000567 -0.000000732 31 6 -0.000000352 0.000001208 -0.000000407 32 1 0.000000141 -0.000001239 -0.000001944 33 1 0.000000162 -0.000001259 0.000001371 34 1 0.000000365 -0.000002280 0.000000879 35 1 -0.000000319 0.000001878 -0.000002346 36 1 -0.000000281 0.000001507 -0.000002678 37 1 -0.000000164 0.000000623 -0.000003834 38 1 -0.000000164 0.000001546 0.000001645 39 1 -0.000000454 0.000002912 0.000000613 40 1 0.000000171 -0.000001079 -0.000000294 41 1 -0.000000551 0.000003608 0.000000695 42 1 0.000000358 -0.000002543 0.000003229 43 1 0.000000563 -0.000003748 -0.000001932 44 1 -0.000000108 0.000001360 0.000005651 45 1 0.000000380 -0.000002665 -0.000002174 46 1 -0.000000209 0.000001489 -0.000000289 47 1 0.000000199 -0.000001561 -0.000001724 48 1 -0.000000392 0.000002588 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000081 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.00D-11 DEPred=-4.80D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.11343241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51669 0.48331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 -0.00000 0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 -0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 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-0.00000 2.10711 A73 2.07713 -0.00000 -0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 0.00000 -0.00000 2.09487 A78 2.08885 0.00000 -0.00000 0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 0.00000 2.09678 A82 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D3 -0.00544 -0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 0.00000 -0.00000 3.12243 D5 -2.84004 -0.00000 0.00001 0.00000 0.00001 -2.84003 D6 -0.75447 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0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.325995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595520 2 9 0 -3.549905 -0.986242 1.770203 3 9 0 -6.992732 -0.953909 -1.394683 4 8 0 -0.814902 0.232481 -1.269217 5 7 0 -2.113604 2.018082 0.699671 6 7 0 1.554232 -1.055083 0.250581 7 7 0 -1.845301 2.724888 -0.422798 8 7 0 -3.653251 3.571437 0.626069 9 7 0 8.627946 0.999016 -1.668086 10 6 0 -1.513030 -0.224058 -0.137167 11 6 0 -0.879502 -1.583706 0.285860 12 6 0 -1.361786 0.816090 1.000588 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817889 -2.562556 -0.891194 15 6 0 0.487907 -1.412396 0.896637 16 6 0 -3.943215 -0.798710 0.489565 17 6 0 -3.470734 -0.253386 -1.767726 18 6 0 2.656781 -0.986626 1.076199 19 6 0 -5.286718 -0.979864 0.211886 20 6 0 -4.810251 -0.424945 -2.099533 21 6 0 -3.197500 2.528923 1.301367 22 6 0 2.414571 -1.304196 2.384055 23 6 0 -5.696305 -0.785234 -1.097857 24 6 0 3.951398 -0.574438 0.500171 25 6 0 -2.795522 3.643938 -0.420680 26 6 0 5.149797 -0.724836 1.208845 27 6 0 3.986531 -0.017635 -0.784010 28 6 0 6.354430 -0.319847 0.656978 29 6 0 5.185957 0.388838 -1.347088 30 6 0 6.375610 0.240344 -0.625633 31 6 0 7.621254 0.659707 -1.202534 32 1 0 -1.532488 -2.000847 1.057464 33 1 0 -0.306859 1.078881 1.099840 34 1 0 -1.726895 0.428190 1.950449 35 1 0 -0.157117 -2.177660 -1.668625 36 1 0 -1.813186 -2.713649 -1.315792 37 1 0 -0.436478 -3.528707 -0.552621 38 1 0 -1.008380 1.180249 -1.368693 39 1 0 -2.756864 0.021746 -2.534261 40 1 0 -5.984100 -1.260582 0.990667 41 1 0 -5.164516 -0.283314 -3.113214 42 1 0 -3.605925 2.119120 2.213718 43 1 0 3.099178 -1.311053 3.219133 44 1 0 -2.864393 4.390469 -1.198581 45 1 0 5.151001 -1.172914 2.196281 46 1 0 3.059624 0.093957 -1.333906 47 1 0 7.278046 -0.440980 1.211317 48 1 0 5.205156 0.821691 -2.340814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602034 4.266568 6.291967 0.000000 5 N 5.072401 3.497851 6.084812 2.958298 0.000000 6 N 2.560201 5.325993 8.704465 3.095223 4.806147 7 N 5.961610 4.635452 6.401105 2.826702 1.353329 8 N 7.156753 4.700229 5.976146 4.774617 2.188342 9 N 9.349086 12.808714 15.744658 9.482302 11.046523 10 C 3.851484 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662319 2.937443 6.370068 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921582 4.126949 6.400776 2.820486 5.019161 15 C 1.745602 4.153149 7.837111 3.015602 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249060 3.613902 3.610313 2.745546 3.617930 18 C 2.534771 6.245366 9.960895 4.363460 5.650365 19 C 6.540180 2.333433 2.343548 4.864214 4.392524 20 C 7.397005 4.108330 2.353686 4.133334 4.590842 21 C 5.939788 3.563760 5.814000 4.190266 1.340830 22 C 1.715963 6.004406 10.143910 5.112462 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619194 11.113436 5.147764 6.598880 25 C 7.097420 5.177609 6.301226 4.034961 2.088925 26 C 4.707195 8.721713 12.420621 6.529539 7.780736 27 C 4.968482 8.016239 11.036020 4.832364 6.599781 28 C 6.081089 9.988955 13.518805 7.444100 8.784950 29 C 6.286965 9.376761 12.252580 6.003401 7.754177 30 C 6.760402 10.283988 13.443595 7.219261 8.774027 31 C 8.191661 11.676520 14.704056 8.447230 10.011545 32 H 2.776255 2.367993 6.076460 3.303956 4.076457 33 H 3.337239 3.902752 7.419958 2.566502 2.075225 34 H 3.340741 2.314405 6.389768 3.352057 2.059550 35 H 4.386972 4.975543 6.949694 2.530017 5.200089 36 H 4.788838 3.939986 5.470887 3.111016 5.151856 37 H 3.828919 4.642528 7.093879 3.847499 5.928563 38 H 5.213370 4.583198 6.353564 0.972417 2.490304 39 H 6.455407 4.491476 4.493675 2.327222 3.854537 40 H 6.946829 2.570650 2.607926 5.835831 5.080852 41 H 8.349688 5.191227 2.597194 4.752422 5.398387 42 H 5.817869 3.137375 5.825335 4.845623 2.128279 43 H 2.453021 6.812871 11.102319 6.152057 6.678617 44 H 8.044401 6.180018 6.756035 4.636191 3.129739 45 H 4.441315 8.713333 12.665435 7.041080 8.074453 46 H 4.896157 7.381612 10.107006 3.877541 5.882175 47 H 6.782587 10.856067 14.515833 8.491313 9.721721 48 H 7.107835 9.839725 12.362702 6.143011 8.014996 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687296 12.755717 0.000000 10 C 3.201413 2.981321 4.423670 10.328554 0.000000 11 C 2.490732 4.472019 5.863866 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341665 1.548958 13 C 4.650867 3.361915 4.202156 11.775640 1.536026 14 C 3.033658 5.406666 6.925838 10.124829 2.553498 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201117 4.381882 12.881047 2.574649 17 C 5.474172 3.649792 4.515843 12.163737 2.547977 18 C 1.379111 6.024207 7.797118 6.865033 4.409205 19 C 6.841473 5.096210 4.853256 14.179850 3.864428 20 C 6.813718 4.639377 4.973794 13.520317 3.842252 21 C 6.043857 2.199906 1.323091 12.288183 3.533515 22 C 2.313861 6.500651 7.980023 7.767282 4.790544 23 C 7.379796 5.254226 5.111416 14.446207 4.328699 24 C 2.457585 6.733435 8.662264 5.389545 5.512617 25 C 6.438303 1.321959 1.355227 11.791830 4.084919 26 C 3.735696 7.968328 9.812810 4.831762 6.815848 27 C 2.839500 6.454625 8.557806 4.833001 5.541317 28 C 4.873155 8.813168 10.737631 3.509159 7.908019 29 C 4.222190 7.466595 9.599682 3.510362 6.834909 30 C 5.068685 8.590547 10.641475 2.595248 7.917380 31 C 6.469993 9.720526 11.787130 1.159870 9.238571 32 H 3.327667 4.962015 5.977799 10.939023 2.141144 33 H 2.956130 2.719296 4.199480 9.354066 2.163952 34 H 3.981889 3.304716 3.917248 10.983733 2.197568 35 H 2.805752 5.332638 7.109197 9.341767 2.828502 36 H 4.067416 5.511456 6.830737 11.087166 2.770796 37 H 3.275191 6.411637 7.883462 10.193543 3.500324 38 H 3.766396 1.995260 4.085608 9.642679 1.934789 39 H 5.244088 3.549112 4.836475 11.459460 2.711752 40 H 7.577361 5.917052 5.377191 15.022871 4.726188 41 H 7.553299 5.225400 5.579002 13.927124 4.711021 42 H 6.368414 3.227688 2.152230 12.883736 3.923947 43 H 3.356289 7.348493 8.726854 7.732309 5.806786 44 H 7.160891 2.101082 2.149991 11.991508 4.924088 45 H 4.091013 8.426191 10.123699 5.633805 7.124228 46 H 2.469231 5.640054 7.810061 5.651285 4.737350 47 H 5.836282 9.794310 11.659127 3.490957 8.896543 48 H 4.854571 7.550490 9.738320 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845167 4.491899 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405041 5.888328 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867456 5.831145 20 C 4.741689 4.800295 2.438388 4.687048 6.166244 21 C 4.828881 2.528658 3.455455 6.032664 5.411102 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075014 2.792775 5.196203 6.528079 24 C 4.939854 5.514881 7.018397 5.351132 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159708 6.694665 8.324102 6.587917 4.722651 27 C 5.222594 5.699508 7.004519 5.437882 4.124355 28 C 7.352880 7.806946 9.420983 7.672597 5.972202 29 C 6.583863 6.969008 8.272490 6.705575 5.509122 30 C 7.536222 7.927382 9.399586 7.724843 6.301897 31 C 8.916898 9.250579 10.701077 9.038752 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864446 4.224428 3.066533 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753985 39 H 3.749006 3.882316 2.129819 3.624626 4.935216 40 H 5.163146 5.067391 3.424257 5.650334 6.474470 41 H 5.621928 5.709012 3.422468 5.387531 7.021653 42 H 4.986075 2.864565 3.751033 6.271501 5.564689 43 H 4.950588 5.417276 7.179492 5.814160 3.496140 44 H 6.467931 4.457618 4.880126 7.254462 7.021473 45 H 6.339198 6.913915 8.605731 6.862307 4.846739 46 H 4.577654 5.051753 6.142390 4.721034 3.722654 47 H 8.289022 8.733345 10.412801 8.629357 6.866488 48 H 7.050420 7.368156 8.507808 7.059150 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151535 6.832451 4.226510 4.784603 22 C 6.653274 7.278620 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767527 1.475717 9.251501 9.140422 25 C 4.677913 4.178467 7.308240 5.290155 4.840816 26 C 9.121715 9.132130 2.510230 10.487126 10.499422 27 C 8.069259 7.525562 2.483456 9.376078 8.903925 28 C 10.310133 10.120151 3.780601 11.668336 11.500413 29 C 9.387511 8.690667 3.763104 10.676173 10.057465 30 C 10.430793 9.924648 4.269821 11.755860 11.302145 31 C 11.778248 11.143849 5.705175 13.088335 12.510931 32 H 2.753043 3.846051 4.310333 3.981413 4.815997 33 H 4.137737 4.473028 3.612484 5.461308 5.725209 34 H 2.924301 4.162973 4.688564 4.204468 5.161131 35 H 4.570977 3.833107 4.107389 5.593196 4.990927 36 H 3.385754 3.000766 5.355823 4.171958 3.851598 37 H 4.564673 4.627193 4.322440 5.532260 5.581771 38 H 3.997832 2.877104 4.909812 5.046632 4.191062 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405907 4.636698 7.082450 4.054146 5.150418 43 H 7.570227 8.315718 2.212043 8.914957 9.572484 44 H 5.562487 4.717729 8.035617 6.057850 5.271271 45 H 9.260544 9.533792 2.740515 10.626433 10.873823 46 H 7.291204 6.553962 2.671806 8.555933 7.924038 47 H 11.250137 11.155543 4.655327 12.615964 12.533511 48 H 9.712334 8.761009 4.630357 10.947205 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794158 8.841909 0.000000 24 C 7.834507 2.538386 9.781427 0.000000 25 C 2.090525 7.713342 5.337666 8.010218 0.000000 26 C 8.959512 3.032859 11.088844 1.400356 9.212471 27 C 7.902155 3.763368 9.718283 1.400137 7.715917 28 C 9.988498 4.412961 12.186724 2.421563 10.029684 29 C 9.048571 4.946552 10.948251 2.421653 8.669367 30 C 10.029724 5.208997 12.124601 2.794299 9.784484 31 C 11.260947 6.620429 13.396126 4.229676 10.863984 32 H 4.832243 4.221901 4.843603 5.693701 5.970240 33 H 3.240222 3.838548 6.111541 4.607149 3.883933 34 H 2.645197 4.510091 5.149833 5.945720 4.135850 35 H 6.341664 4.878600 5.739968 4.914661 6.512262 36 H 6.020831 5.792181 4.341070 6.411270 6.495008 37 H 6.910528 4.658433 5.957324 5.393472 7.551777 38 H 3.706803 5.654395 5.090493 5.583098 3.187847 39 H 4.603492 7.258905 3.369686 7.386745 4.193923 40 H 4.714024 8.513584 2.161183 9.971234 6.017744 41 H 5.591633 9.418319 2.143918 9.810260 5.318382 42 H 1.080340 6.927805 4.875602 8.203941 3.149902 43 H 7.620458 1.079855 9.811901 2.943066 8.517491 44 H 3.134654 8.551722 5.900659 8.601806 1.080361 45 H 9.176161 2.746005 11.343090 2.161946 9.653900 46 H 7.212858 4.024197 8.803124 2.146125 6.907900 47 H 10.888778 5.076794 13.182738 3.404427 10.992121 48 H 9.315833 5.884824 11.089139 3.404744 8.698439 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390099 33 H 5.748076 4.815023 6.820949 6.052657 6.952395 34 H 7.012014 6.349746 8.218300 7.659167 8.504239 35 H 6.209176 4.755846 7.159619 5.936223 7.043514 36 H 7.668918 6.417788 8.736823 7.656005 8.732627 37 H 6.493914 5.651918 7.607651 6.898559 7.785603 38 H 6.942348 5.169712 7.782327 6.244727 7.480566 39 H 8.779722 6.966944 9.660040 8.039437 9.332349 40 H 11.148914 10.203327 12.378839 11.530649 12.554985 41 H 11.191970 9.446558 12.120306 10.521563 11.816802 42 H 9.260698 8.437861 10.372111 9.642117 10.546220 43 H 2.930861 4.299475 4.259554 5.300439 5.284323 44 H 9.807613 8.157108 10.517456 8.991287 10.145416 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266294 3.314919 0.000000 34 H 9.868272 2.595272 1.778606 0.000000 35 H 8.292825 3.058508 4.276901 4.727828 0.000000 36 H 10.020031 2.493837 4.742108 4.532872 1.776047 37 H 9.104518 2.475473 4.896662 4.856703 1.774496 38 H 8.646916 4.034885 2.568280 3.478299 3.477091 39 H 10.482644 4.300054 4.508519 4.619378 3.513602 40 H 13.914140 4.513236 6.141341 4.679415 6.470440 41 H 12.962095 5.791036 6.572841 6.161506 5.545217 42 H 11.825829 4.755018 3.634097 2.541517 6.740118 43 H 6.624516 5.157612 4.669505 5.284459 5.936720 44 H 11.129573 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830184 6.005082 7.066076 6.642525 46 H 4.598456 5.585190 4.269239 5.814591 3.952177 47 H 2.675067 8.948875 7.736484 9.076934 8.160378 48 H 2.675714 8.056728 6.502812 8.162299 6.180770 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139678 4.681539 2.399557 0.000000 40 H 4.982738 6.188880 6.023456 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247161 7.042441 4.523538 5.259581 4.309751 43 H 6.831116 5.625387 6.642798 8.316918 9.352783 44 H 7.182427 8.308151 3.712039 4.569610 6.816139 45 H 7.950373 6.657789 7.495625 9.291909 11.200521 46 H 5.623812 5.094785 4.210688 5.939495 9.435431 47 H 9.705761 8.494670 8.828912 10.721142 13.289279 48 H 7.925050 7.345177 6.299334 8.004442 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461525 7.598378 0.000000 44 H 5.549832 4.165655 9.358831 0.000000 45 H 11.635808 9.355296 2.296800 10.330676 0.000000 46 H 8.422871 7.817702 4.765059 7.319310 4.294303 47 H 13.173601 11.225852 4.717127 11.489977 2.455646 48 H 10.456947 10.003112 6.316388 8.897106 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192508603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771178741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1510 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3293 556. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000002981 -0.000001935 2 9 0.000000330 -0.000002005 -0.000000337 3 9 -0.000000177 0.000001675 0.000000266 4 8 -0.000000203 0.000001359 0.000000517 5 7 0.000000235 -0.000000924 0.000002923 6 7 0.000000066 -0.000000305 -0.000001384 7 7 0.000000031 0.000000580 0.000003205 8 7 0.000000377 -0.000000876 0.000004807 9 7 -0.000000390 0.000001716 -0.000000217 10 6 0.000000076 0.000000162 0.000000035 11 6 0.000000033 -0.000000354 -0.000001577 12 6 0.000000268 -0.000001315 0.000001283 13 6 0.000000071 0.000000597 0.000000145 14 6 -0.000000184 0.000001015 -0.000002686 15 6 0.000000169 -0.000001079 -0.000001592 16 6 -0.000000065 -0.000000577 0.000000004 17 6 -0.000000424 0.000002043 0.000000247 18 6 0.000000176 -0.000001270 -0.000001525 19 6 -0.000000036 -0.000000184 -0.000000158 20 6 -0.000000404 0.000002425 0.000000531 21 6 -0.000000093 -0.000001096 0.000003530 22 6 0.000000402 -0.000002818 -0.000001826 23 6 -0.000000193 0.000001328 0.000000175 24 6 0.000000121 -0.000000651 -0.000001210 25 6 -0.000000165 0.000000551 0.000004987 26 6 0.000000109 -0.000001474 -0.000001635 27 6 -0.000000178 0.000000741 -0.000000550 28 6 0.000000065 -0.000000933 -0.000001130 29 6 -0.000000389 0.000001417 -0.000000503 30 6 -0.000000223 0.000000564 -0.000000708 31 6 0.000000224 0.000001371 -0.000000676 32 1 0.000000132 -0.000001212 -0.000001892 33 1 0.000000256 -0.000001260 0.000001390 34 1 0.000000325 -0.000002240 0.000000946 35 1 -0.000000319 0.000001886 -0.000002358 36 1 -0.000000278 0.000001503 -0.000002682 37 1 -0.000000146 0.000000614 -0.000003846 38 1 -0.000000254 0.000001574 0.000001650 39 1 -0.000000410 0.000002912 0.000000616 40 1 0.000000177 -0.000001063 -0.000000285 41 1 -0.000000526 0.000003602 0.000000707 42 1 0.000000475 -0.000002533 0.000003156 43 1 0.000000543 -0.000003760 -0.000001951 44 1 -0.000000113 0.000001346 0.000005631 45 1 0.000000382 -0.000002544 -0.000002148 46 1 -0.000000205 0.000001398 -0.000000359 47 1 0.000000258 -0.000001453 -0.000001650 48 1 -0.000000361 0.000002530 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000091 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= -2.82D-11 DEPred=-3.33D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.66761484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40324 0.59676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 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 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.361628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707127 2.595516 2 9 0 -3.549904 -0.986247 1.770200 3 9 0 -6.992733 -0.953903 -1.394682 4 8 0 -0.814902 0.232485 -1.269218 5 7 0 -2.113605 2.018080 0.699677 6 7 0 1.554232 -1.055085 0.250578 7 7 0 -1.845305 2.724888 -0.422792 8 7 0 -3.653251 3.571435 0.626083 9 7 0 8.627948 0.999013 -1.668086 10 6 0 -1.513030 -0.224058 -0.137169 11 6 0 -0.879502 -1.583707 0.285855 12 6 0 -1.361785 0.816087 1.000589 13 6 0 -2.998514 -0.432732 -0.467578 14 6 0 -0.817888 -2.562553 -0.891203 15 6 0 0.487907 -1.412398 0.896633 16 6 0 -3.943215 -0.798710 0.489563 17 6 0 -3.470735 -0.253381 -1.767727 18 6 0 2.656781 -0.986627 1.076198 19 6 0 -5.286718 -0.979863 0.211885 20 6 0 -4.810253 -0.424939 -2.099533 21 6 0 -3.197498 2.528920 1.301378 22 6 0 2.414569 -1.304197 2.384053 23 6 0 -5.696306 -0.785230 -1.097858 24 6 0 3.951399 -0.574439 0.500170 25 6 0 -2.795525 3.643938 -0.420669 26 6 0 5.149793 -0.724808 1.208858 27 6 0 3.986536 -0.017666 -0.784024 28 6 0 6.354427 -0.319820 0.656991 29 6 0 5.185963 0.388806 -1.347102 30 6 0 6.375611 0.240341 -0.625633 31 6 0 7.621255 0.659704 -1.202534 32 1 0 -1.532488 -2.000850 1.057456 33 1 0 -0.306859 1.078879 1.099841 34 1 0 -1.726893 0.428184 1.950450 35 1 0 -0.157115 -2.177655 -1.668632 36 1 0 -1.813185 -2.713644 -1.315802 37 1 0 -0.436478 -3.528705 -0.552632 38 1 0 -1.008381 1.180254 -1.368690 39 1 0 -2.756866 0.021753 -2.534261 40 1 0 -5.984100 -1.260582 0.990666 41 1 0 -5.164519 -0.283305 -3.113213 42 1 0 -3.605921 2.119116 2.213730 43 1 0 3.099174 -1.311055 3.219132 44 1 0 -2.864399 4.390470 -1.198568 45 1 0 5.150995 -1.172862 2.196304 46 1 0 3.059632 0.093904 -1.333929 47 1 0 7.278039 -0.440930 1.211340 48 1 0 5.205165 0.821636 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602033 4.266568 6.291967 0.000000 5 N 5.072397 3.497850 6.084810 2.958297 0.000000 6 N 2.560200 5.325993 8.704467 3.095225 4.806148 7 N 5.961608 4.635449 6.401100 2.826701 1.353329 8 N 7.156747 4.700228 5.976146 4.774618 2.188342 9 N 9.349087 12.808714 15.744660 9.482304 11.046527 10 C 3.851482 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113084 6.371221 2.391856 3.829769 12 C 3.662314 2.937443 6.370068 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126950 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232674 1.352736 3.588040 3.734034 3.365402 17 C 6.249059 3.613902 3.610313 2.745546 3.617930 18 C 2.534771 6.245365 9.960896 4.363461 5.650364 19 C 6.540177 2.333433 2.343548 4.864215 4.392522 20 C 7.397004 4.108330 2.353686 4.133335 4.590842 21 C 5.939782 3.563760 5.814001 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112462 5.863361 23 C 7.495020 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619193 11.113437 5.147765 6.598881 25 C 7.097417 5.177606 6.301222 4.034962 2.088925 26 C 4.707195 8.721708 12.420622 6.529537 7.780723 27 C 4.968483 8.016243 11.036023 4.832370 6.599799 28 C 6.081089 9.988951 13.518806 7.444098 8.784939 29 C 6.286966 9.376765 12.252582 6.003406 7.754194 30 C 6.760403 10.283987 13.443597 7.219262 8.774029 31 C 8.191662 11.676520 14.704058 8.447232 10.011548 32 H 2.776255 2.367993 6.076460 3.303956 4.076457 33 H 3.337237 3.902752 7.419957 2.566502 2.075225 34 H 3.340735 2.314405 6.389768 3.352057 2.059550 35 H 4.386973 4.975544 6.949697 2.530017 5.200089 36 H 4.788839 3.939988 5.470889 3.111015 5.151856 37 H 3.828922 4.642529 7.093881 3.847499 5.928563 38 H 5.213369 4.583198 6.353564 0.972417 2.490304 39 H 6.455407 4.491476 4.493675 2.327223 3.854538 40 H 6.946826 2.570650 2.607926 5.835831 5.080849 41 H 8.349687 5.191227 2.597194 4.752423 5.398387 42 H 5.817862 3.137377 5.825339 4.845625 2.128279 43 H 2.453020 6.812866 11.102317 6.152056 6.678612 44 H 8.044397 6.180015 6.756029 4.636191 3.129738 45 H 4.441315 8.713325 12.665436 7.041077 8.074429 46 H 4.896158 7.381621 10.107010 3.877552 5.882209 47 H 6.782586 10.856060 14.515834 8.491310 9.721702 48 H 7.107836 9.839731 12.362705 6.143019 8.015023 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611705 10.687302 12.755721 0.000000 10 C 3.201414 2.981320 4.423671 10.328555 0.000000 11 C 2.490733 4.472018 5.863866 10.043900 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650868 3.361913 4.202157 11.775641 1.536027 14 C 3.033658 5.406665 6.925840 10.124827 2.553498 15 C 1.296961 4.929695 6.485443 8.868650 2.546496 16 C 5.508609 4.201114 4.381882 12.881048 2.574649 17 C 5.474174 3.649789 4.515845 12.163739 2.547977 18 C 1.379111 6.024208 7.797117 6.865034 4.409205 19 C 6.841473 5.096206 4.853256 14.179851 3.864428 20 C 6.813720 4.639373 4.973796 13.520319 3.842253 21 C 6.043858 2.199907 1.323091 12.288185 3.533516 22 C 2.313861 6.500648 7.980018 7.767283 4.790542 23 C 7.379797 5.254222 5.111416 14.446208 4.328699 24 C 2.457585 6.733438 8.662264 5.389545 5.512617 25 C 6.438306 1.321959 1.355227 11.791837 4.084919 26 C 3.735698 7.968317 9.812793 4.831762 6.815845 27 C 2.839497 6.454647 8.557827 4.833002 5.541322 28 C 4.873156 8.813159 10.737617 3.509159 7.908017 29 C 4.222188 7.466616 9.599702 3.510363 6.834914 30 C 5.068685 8.590552 10.641478 2.595248 7.917381 31 C 6.469993 9.720532 11.787133 1.159870 9.238572 32 H 3.327667 4.962015 5.977799 10.939023 2.141144 33 H 2.956131 2.719296 4.199479 9.354067 2.163952 34 H 3.981888 3.304716 3.917248 10.983733 2.197568 35 H 2.805752 5.332638 7.109199 9.341764 2.828502 36 H 4.067415 5.511454 6.830738 11.087163 2.770796 37 H 3.275190 6.411636 7.883463 10.193542 3.500324 38 H 3.766398 1.995259 4.085610 9.642682 1.934789 39 H 5.244090 3.549110 4.836479 11.459463 2.711753 40 H 7.577362 5.917048 5.377190 15.022872 4.726189 41 H 7.553301 5.225396 5.579004 13.927127 4.711021 42 H 6.368414 3.227688 2.152230 12.883736 3.923949 43 H 3.356289 7.348491 8.726847 7.732312 5.806784 44 H 7.160894 2.101082 2.149990 11.991516 4.924087 45 H 4.091017 8.426169 10.123669 5.633804 7.124223 46 H 2.469225 5.640093 7.810100 5.651285 4.737360 47 H 5.836284 9.794294 11.659103 3.490958 8.896539 48 H 4.854568 7.550523 9.738354 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845169 4.491899 17 C 3.563910 3.640742 1.394828 3.624661 4.910496 18 C 3.672390 4.405039 5.888328 4.292730 2.217553 19 C 4.449006 4.387777 2.448857 4.867459 5.831145 20 C 4.741689 4.800295 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455457 6.032666 5.411101 22 C 3.915542 4.546474 6.180026 4.770696 2.436423 23 C 5.074823 5.075014 2.792775 5.196205 6.528079 24 C 4.939854 5.514881 7.018397 5.351132 3.585406 25 C 5.612361 3.474526 4.081990 6.530925 6.171121 26 C 6.159711 6.694654 8.324101 6.587927 4.722653 27 C 5.222591 5.699520 7.004523 5.437870 4.124353 28 C 7.352882 7.806938 9.420982 7.672604 5.972203 29 C 6.583861 6.969019 8.272493 6.705564 5.509121 30 C 7.536221 7.927383 9.399587 7.724842 6.301897 31 C 8.916898 9.250580 10.701078 9.038751 7.719118 32 H 1.093512 2.822677 2.633241 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181559 2.622862 34 H 2.745297 1.089040 2.864446 4.224427 3.066531 35 H 2.166711 4.187895 3.544127 1.090488 2.753590 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423014 2.715577 3.777948 3.753985 39 H 3.749007 3.882317 2.129819 3.624626 4.935217 40 H 5.163147 5.067390 3.424257 5.650336 6.474470 41 H 5.621928 5.709012 3.422469 5.387532 7.021654 42 H 4.986076 2.864566 3.751037 6.271503 5.564688 43 H 4.950588 5.417271 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880124 7.254462 7.021474 45 H 6.339204 6.913896 8.605728 6.862325 4.846743 46 H 4.577648 5.051778 6.142397 4.721011 3.722651 47 H 8.289025 8.733331 10.412798 8.629369 6.866490 48 H 7.050416 7.368175 8.507813 7.059132 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505462 4.151538 6.832449 4.226511 4.784606 22 C 6.653272 7.278619 1.367481 8.008329 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251501 9.140424 25 C 4.677910 4.178465 7.308241 5.290151 4.840813 26 C 9.121713 9.132130 2.510230 10.487124 10.499423 27 C 8.069263 7.525565 2.483457 9.376081 8.903928 28 C 10.310130 10.120152 3.780602 11.668334 11.500415 29 C 9.387514 8.690670 3.763104 10.676176 10.057468 30 C 10.430794 9.924650 4.269822 11.755861 11.302147 31 C 11.778249 11.143851 5.705176 13.088336 12.510933 32 H 2.753043 3.846051 4.310334 3.981413 4.815996 33 H 4.137737 4.473028 3.612483 5.461308 5.725209 34 H 2.924301 4.162974 4.688561 4.204468 5.161132 35 H 4.570979 3.833109 4.107390 5.593199 4.990929 36 H 3.385756 3.000766 5.355824 4.171961 3.851600 37 H 4.564674 4.627193 4.322442 5.532261 5.581772 38 H 3.997832 2.877104 4.909812 5.046632 4.191063 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405910 4.636703 7.082446 4.054150 5.150424 43 H 7.570224 8.315717 2.212043 8.914955 9.572483 44 H 5.562484 4.717726 8.035618 6.057845 5.271266 45 H 9.260540 9.533793 2.740515 10.626430 10.873824 46 H 7.291211 6.553967 2.671806 8.555938 7.924042 47 H 11.250133 11.155544 4.655327 12.615961 12.533512 48 H 9.712340 8.761014 4.630357 10.947210 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794159 8.841907 0.000000 24 C 7.834507 2.538387 9.781428 0.000000 25 C 2.090524 7.713338 5.337662 8.010221 0.000000 26 C 8.959496 3.032858 11.088844 1.400356 9.212458 27 C 7.902173 3.763370 9.718286 1.400137 7.715940 28 C 9.988484 4.412961 12.186725 2.421563 10.029673 29 C 9.048588 4.946554 10.948254 2.421653 8.669389 30 C 10.029725 5.208999 12.124602 2.794299 9.784489 31 C 11.260949 6.620431 13.396128 4.229676 10.863990 32 H 4.832243 4.221901 4.843603 5.693701 5.970239 33 H 3.240221 3.838544 6.111540 4.607149 3.883934 34 H 2.645197 4.510085 5.149833 5.945718 4.135850 35 H 6.341666 4.878601 5.739971 4.914661 6.512262 36 H 6.020833 5.792183 4.341072 6.411270 6.495006 37 H 6.910529 4.658436 5.957325 5.393472 7.551777 38 H 3.706804 5.654393 5.090493 5.583099 3.187847 39 H 4.603495 7.258905 3.369686 7.386747 4.193923 40 H 4.714024 8.513581 2.161183 9.971234 6.017740 41 H 5.591636 9.418319 2.143918 9.810263 5.318380 42 H 1.080340 6.927797 4.875607 8.203938 3.149902 43 H 7.620451 1.079855 9.811899 2.943067 8.517487 44 H 3.134654 8.551720 5.900653 8.601810 1.080361 45 H 9.176132 2.746001 11.343090 2.161946 9.653874 46 H 7.212893 4.024201 8.803128 2.146125 6.907941 47 H 10.888755 5.076793 13.182737 3.404427 10.992101 48 H 9.315862 5.884827 11.089143 3.404744 8.698475 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146845 8.074012 7.525287 8.390099 33 H 5.748062 4.815039 6.820938 6.052670 6.952396 34 H 7.012002 6.349756 8.218289 7.659176 8.504239 35 H 6.209186 4.755831 7.159627 5.936210 7.043513 36 H 7.668927 6.417776 8.736830 7.655994 8.732626 37 H 6.493929 5.651902 7.607662 6.898544 7.785602 38 H 6.942342 5.169724 7.782322 6.244738 7.480569 39 H 8.779724 6.966948 9.660042 8.039440 9.332351 40 H 11.148912 10.203330 12.378837 11.530652 12.554985 41 H 11.191973 9.446560 12.120308 10.521566 11.816804 42 H 9.260680 8.437877 10.372095 9.642132 10.546220 43 H 2.930858 4.299479 4.259552 5.300444 5.284325 44 H 9.807601 8.157133 10.517446 8.991312 10.145423 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266295 3.314920 0.000000 34 H 9.868272 2.595272 1.778606 0.000000 35 H 8.292822 3.058508 4.276900 4.727827 0.000000 36 H 10.020029 2.493837 4.742107 4.532872 1.776047 37 H 9.104516 2.475473 4.896662 4.856703 1.774496 38 H 8.646918 4.034885 2.568279 3.478298 3.477092 39 H 10.482646 4.300053 4.508519 4.619379 3.513604 40 H 13.914141 4.513236 6.141341 4.679415 6.470443 41 H 12.962098 5.791036 6.572840 6.161507 5.545220 42 H 11.825829 4.755019 3.634095 2.541517 6.740121 43 H 6.624519 5.157611 4.669501 5.284452 5.936721 44 H 11.129581 6.907431 4.773922 5.187480 7.119733 45 H 4.583949 6.830189 6.005059 7.066055 6.642543 46 H 4.598456 5.585185 4.269271 5.814612 3.952148 47 H 2.675067 8.948878 7.736467 9.076918 8.160390 48 H 2.675714 8.056724 6.502834 8.162315 6.180749 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139677 4.681539 2.399558 0.000000 40 H 4.982741 6.188882 6.023456 4.948185 0.000000 41 H 4.513166 6.280412 4.739077 2.495003 4.297512 42 H 6.247164 7.042443 4.523539 5.259585 4.309754 43 H 6.831117 5.625390 6.642796 8.316918 9.352779 44 H 7.182425 8.308151 3.712039 4.569609 6.816133 45 H 7.950390 6.657815 7.495615 9.291911 11.200517 46 H 5.623790 5.094754 4.210712 5.939499 9.435437 47 H 9.705773 8.494688 8.828904 10.721143 13.289276 48 H 7.925033 7.345154 6.299351 8.004446 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047906 0.000000 43 H 10.461524 7.598368 0.000000 44 H 5.549828 4.165655 9.358828 0.000000 45 H 11.635811 9.355265 2.296790 10.330651 0.000000 46 H 8.422874 7.817734 4.765065 7.319354 4.294304 47 H 13.173604 11.225827 4.717124 11.489957 2.455645 48 H 10.456950 10.003138 6.316394 8.897146 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192372926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771043115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000415 -0.000002896 -0.000001959 2 9 0.000000275 -0.000001986 -0.000000449 3 9 -0.000000261 0.000001654 0.000000238 4 8 -0.000000243 0.000001305 0.000000489 5 7 0.000000303 -0.000000760 0.000002802 6 7 0.000000095 -0.000000308 -0.000001394 7 7 -0.000000309 0.000000332 0.000003759 8 7 -0.000000007 -0.000000608 0.000004663 9 7 -0.000000265 0.000001751 -0.000000277 10 6 -0.000000045 0.000000181 0.000000184 11 6 0.000000039 -0.000000362 -0.000001578 12 6 0.000000144 -0.000001015 0.000001352 13 6 -0.000000109 0.000000488 0.000000103 14 6 -0.000000185 0.000001019 -0.000002671 15 6 0.000000072 -0.000001177 -0.000001571 16 6 0.000000104 -0.000000526 -0.000000125 17 6 -0.000000236 0.000002032 0.000000505 18 6 0.000000215 -0.000001242 -0.000001458 19 6 0.000000126 -0.000000201 -0.000000037 20 6 -0.000000354 0.000002458 0.000000432 21 6 0.000000464 -0.000001658 0.000003502 22 6 0.000000421 -0.000002866 -0.000001892 23 6 -0.000000250 0.000001318 0.000000232 24 6 0.000000020 -0.000000620 -0.000001258 25 6 0.000000166 0.000000683 0.000004753 26 6 0.000000199 -0.000001526 -0.000001661 27 6 -0.000000088 0.000000841 -0.000000578 28 6 0.000000150 -0.000000886 -0.000001398 29 6 -0.000000277 0.000001450 -0.000000374 30 6 -0.000000135 0.000000583 -0.000000716 31 6 -0.000000203 0.000001226 -0.000000479 32 1 0.000000179 -0.000001184 -0.000001925 33 1 0.000000204 -0.000001322 0.000001402 34 1 0.000000371 -0.000002207 0.000000864 35 1 -0.000000313 0.000001879 -0.000002378 36 1 -0.000000264 0.000001502 -0.000002683 37 1 -0.000000141 0.000000606 -0.000003857 38 1 -0.000000257 0.000001559 0.000001598 39 1 -0.000000415 0.000002933 0.000000602 40 1 0.000000145 -0.000001075 -0.000000290 41 1 -0.000000547 0.000003607 0.000000671 42 1 0.000000421 -0.000002514 0.000003180 43 1 0.000000555 -0.000003760 -0.000001932 44 1 -0.000000164 0.000001408 0.000005616 45 1 0.000000384 -0.000002645 -0.000002131 46 1 -0.000000218 0.000001476 -0.000000328 47 1 0.000000210 -0.000001542 -0.000001687 48 1 -0.000000389 0.000002593 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000052 Search for a local minimum. Step number 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=-3.36D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.52809835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66548 0.33452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 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2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 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1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 -0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 -0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 -0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07713 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3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D102 0.02467 0.00000 0.00000 -0.00000 0.00000 0.02467 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.318123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707124 2.595518 2 9 0 -3.549907 -0.986245 1.770201 3 9 0 -6.992732 -0.953905 -1.394686 4 8 0 -0.814902 0.232482 -1.269217 5 7 0 -2.113604 2.018081 0.699676 6 7 0 1.554232 -1.055085 0.250580 7 7 0 -1.845302 2.724889 -0.422792 8 7 0 -3.653250 3.571437 0.626079 9 7 0 8.627946 0.999015 -1.668088 10 6 0 -1.513030 -0.224059 -0.137167 11 6 0 -0.879502 -1.583708 0.285858 12 6 0 -1.361786 0.816087 1.000590 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817889 -2.562555 -0.891199 15 6 0 0.487906 -1.412398 0.896635 16 6 0 -3.943216 -0.798710 0.489563 17 6 0 -3.470733 -0.253384 -1.767727 18 6 0 2.656781 -0.986626 1.076198 19 6 0 -5.286718 -0.979863 0.211883 20 6 0 -4.810251 -0.424942 -2.099534 21 6 0 -3.197498 2.528921 1.301374 22 6 0 2.414570 -1.304197 2.384054 23 6 0 -5.696305 -0.785231 -1.097859 24 6 0 3.951398 -0.574438 0.500170 25 6 0 -2.795520 3.643941 -0.420671 26 6 0 5.149794 -0.724816 1.208853 27 6 0 3.986534 -0.017656 -0.784020 28 6 0 6.354427 -0.319828 0.656986 29 6 0 5.185960 0.388817 -1.347098 30 6 0 6.375610 0.240342 -0.625634 31 6 0 7.621254 0.659706 -1.202536 32 1 0 -1.532488 -2.000850 1.057460 33 1 0 -0.306859 1.078878 1.099843 34 1 0 -1.726895 0.428185 1.950450 35 1 0 -0.157117 -2.177657 -1.668629 36 1 0 -1.813186 -2.713646 -1.315798 37 1 0 -0.436478 -3.528706 -0.552628 38 1 0 -1.008381 1.180251 -1.368691 39 1 0 -2.756863 0.021750 -2.534260 40 1 0 -5.984101 -1.260582 0.990664 41 1 0 -5.164515 -0.283308 -3.113215 42 1 0 -3.605924 2.119116 2.213724 43 1 0 3.099176 -1.311055 3.219132 44 1 0 -2.864391 4.390473 -1.198569 45 1 0 5.150997 -1.172878 2.196296 46 1 0 3.059629 0.093922 -1.333922 47 1 0 7.278041 -0.440945 1.211332 48 1 0 5.205161 0.821654 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602032 4.266568 6.291966 0.000000 5 N 5.072397 3.497851 6.084812 2.958298 0.000000 6 N 2.560201 5.325994 8.704466 3.095223 4.806148 7 N 5.961607 4.635451 6.401104 2.826703 1.353329 8 N 7.156748 4.700230 5.976148 4.774618 2.188342 9 N 9.349087 12.808715 15.744657 9.482302 11.046524 10 C 3.851482 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113085 6.371220 2.391856 3.829769 12 C 3.662315 2.937443 6.370068 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419358 2.855177 14 C 3.921584 4.126951 6.400776 2.820485 5.019162 15 C 1.745602 4.153151 7.837111 3.015601 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365403 17 C 6.249058 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245367 9.960895 4.363460 5.650363 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397005 4.108330 2.353686 4.133333 4.590843 21 C 5.939783 3.563760 5.814002 4.190267 1.340830 22 C 1.715963 6.004406 10.143910 5.112461 5.863362 23 C 7.495022 3.587925 1.340626 4.989308 4.891364 24 C 3.982237 7.619195 11.113436 5.147763 6.598879 25 C 7.097416 5.177609 6.301228 4.034963 2.088925 26 C 4.707195 8.721711 12.420621 6.529537 7.780726 27 C 4.968483 8.016242 11.036020 4.832367 6.599792 28 C 6.081088 9.988953 13.518804 7.444097 8.784941 29 C 6.286965 9.376765 12.252579 6.003403 7.754187 30 C 6.760403 10.283989 13.443594 7.219261 8.774027 31 C 8.191661 11.676521 14.704055 8.447230 10.011546 32 H 2.776256 2.367995 6.076460 3.303956 4.076458 33 H 3.337235 3.902752 7.419958 2.566503 2.075226 34 H 3.340737 2.314406 6.389769 3.352057 2.059550 35 H 4.386973 4.975544 6.949694 2.530016 5.200089 36 H 4.788840 3.939987 5.470887 3.111015 5.151857 37 H 3.828922 4.642530 7.093879 3.847498 5.928563 38 H 5.213369 4.583198 6.353562 0.972417 2.490305 39 H 6.455406 4.491476 4.493675 2.327221 3.854538 40 H 6.946829 2.570650 2.607926 5.835830 5.080851 41 H 8.349687 5.191227 2.597194 4.752421 5.398388 42 H 5.817865 3.137375 5.825337 4.845624 2.128279 43 H 2.453021 6.812870 11.102318 6.152056 6.678613 44 H 8.044397 6.180018 6.756037 4.636193 3.129739 45 H 4.441315 8.713329 12.665435 7.041077 8.074436 46 H 4.896158 7.381619 10.107007 3.877548 5.882197 47 H 6.782586 10.856064 14.515833 8.491310 9.721707 48 H 7.107836 9.839730 12.362701 6.143015 8.015013 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611705 10.687297 12.755717 0.000000 10 C 3.201413 2.981322 4.423672 10.328554 0.000000 11 C 2.490732 4.472019 5.863867 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341666 1.548958 13 C 4.650867 3.361916 4.202159 11.775640 1.536026 14 C 3.033658 5.406667 6.925840 10.124828 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201117 4.381884 12.881048 2.574649 17 C 5.474172 3.649792 4.515846 12.163736 2.547977 18 C 1.379111 6.024206 7.797117 6.865034 4.409205 19 C 6.841473 5.096209 4.853258 14.179850 3.864428 20 C 6.813718 4.639377 4.973797 13.520316 3.842252 21 C 6.043857 2.199906 1.323091 12.288184 3.533516 22 C 2.313861 6.500648 7.980020 7.767283 4.790542 23 C 7.379796 5.254225 5.111418 14.446206 4.328699 24 C 2.457585 6.733435 8.662263 5.389545 5.512616 25 C 6.438304 1.321959 1.355227 11.791831 4.084921 26 C 3.735697 7.968318 9.812797 4.831762 6.815846 27 C 2.839498 6.454637 8.557818 4.833002 5.541319 28 C 4.873156 8.813159 10.737620 3.509159 7.908017 29 C 4.222189 7.466607 9.599694 3.510363 6.834912 30 C 5.068685 8.590547 10.641475 2.595248 7.917380 31 C 6.469993 9.720528 11.787130 1.159870 9.238571 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956130 2.719296 4.199480 9.354067 2.163952 34 H 3.981890 3.304716 3.917248 10.983734 2.197569 35 H 2.805752 5.332638 7.109199 9.341765 2.828502 36 H 4.067415 5.511457 6.830739 11.087164 2.770796 37 H 3.275190 6.411637 7.883464 10.193542 3.500324 38 H 3.766397 1.995261 4.085610 9.642680 1.934789 39 H 5.244087 3.549113 4.836479 11.459458 2.711752 40 H 7.577362 5.917051 5.377192 15.022871 4.726189 41 H 7.553298 5.225400 5.579006 13.927123 4.711021 42 H 6.368414 3.227688 2.152230 12.883737 3.923948 43 H 3.356289 7.348490 8.726849 7.732311 5.806785 44 H 7.160892 2.101082 2.149990 11.991508 4.924090 45 H 4.091015 8.426174 10.123678 5.633805 7.124224 46 H 2.469227 5.640079 7.810086 5.651285 4.737356 47 H 5.836283 9.794296 11.659109 3.490958 8.896539 48 H 4.854569 7.550510 9.738341 3.492778 7.147289 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845168 4.491900 17 C 3.563909 3.640742 1.394828 3.624659 4.910495 18 C 3.672389 4.405039 5.888327 4.292730 2.217553 19 C 4.449006 4.387778 2.448857 4.867457 5.831146 20 C 4.741689 4.800295 2.438388 4.687048 6.166244 21 C 4.828881 2.528658 3.455456 6.032665 5.411102 22 C 3.915542 4.546476 6.180026 4.770696 2.436423 23 C 5.074823 5.075014 2.792774 5.196204 6.528079 24 C 4.939854 5.514881 7.018396 5.351132 3.585406 25 C 5.612363 3.474526 4.081994 6.530927 6.171122 26 C 6.159710 6.694657 8.324100 6.587924 4.722652 27 C 5.222592 5.699516 7.004521 5.437874 4.124354 28 C 7.352882 7.806940 9.420982 7.672602 5.972203 29 C 6.583861 6.969016 8.272491 6.705568 5.509121 30 C 7.536221 7.927382 9.399585 7.724842 6.301897 31 C 8.916898 9.250580 10.701077 9.038751 7.719118 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864446 4.224428 3.066532 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715576 3.777947 3.753985 39 H 3.749006 3.882316 2.129819 3.624625 4.935216 40 H 5.163147 5.067391 3.424257 5.650335 6.474471 41 H 5.621928 5.709012 3.422468 5.387530 7.021653 42 H 4.986076 2.864565 3.751035 6.271502 5.564689 43 H 4.950588 5.417273 7.179491 5.814161 3.496140 44 H 6.467932 4.457618 4.880129 7.254464 7.021474 45 H 6.339202 6.913902 8.605728 6.862319 4.846741 46 H 4.577650 5.051770 6.142394 4.721018 3.722652 47 H 8.289024 8.733335 10.412798 8.629365 6.866489 48 H 7.050417 7.368169 8.507810 7.059138 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505462 4.151537 6.832449 4.226512 4.784606 22 C 6.653274 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767526 1.475717 9.251501 9.140421 25 C 4.677914 4.178470 7.308239 5.290157 4.840819 26 C 9.121714 9.132128 2.510230 10.487125 10.499421 27 C 8.069262 7.525562 2.483456 9.376080 8.903925 28 C 10.310131 10.120149 3.780601 11.668335 11.500412 29 C 9.387513 8.690667 3.763104 10.676174 10.057464 30 C 10.430794 9.924647 4.269821 11.755860 11.302144 31 C 11.778248 11.143848 5.705176 13.088335 12.510930 32 H 2.753044 3.846051 4.310334 3.981414 4.815997 33 H 4.137737 4.473028 3.612483 5.461308 5.725209 34 H 2.924302 4.162973 4.688563 4.204469 5.161132 35 H 4.570977 3.833106 4.107390 5.593197 4.990926 36 H 3.385754 3.000766 5.355824 4.171959 3.851598 37 H 4.564674 4.627192 4.322441 5.532261 5.581770 38 H 3.997831 2.877102 4.909812 5.046631 4.191060 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405908 4.636700 7.082448 4.054148 5.150421 43 H 7.570226 8.315716 2.212043 8.914957 9.572483 44 H 5.562489 4.717732 8.035615 6.057851 5.271273 45 H 9.260542 9.533791 2.740515 10.626432 10.873823 46 H 7.291208 6.553963 2.671807 8.555936 7.924038 47 H 11.250135 11.155542 4.655327 12.615962 12.533510 48 H 9.712338 8.761010 4.630357 10.947207 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881882 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834506 2.538387 9.781427 0.000000 25 C 2.090525 7.713338 5.337668 8.010217 0.000000 26 C 8.959501 3.032858 11.088843 1.400356 9.212459 27 C 7.902167 3.763369 9.718283 1.400137 7.715929 28 C 9.988488 4.412961 12.186724 2.421563 10.029673 29 C 9.048582 4.946554 10.948251 2.421653 8.669379 30 C 10.029724 5.208998 12.124600 2.794299 9.784484 31 C 11.260947 6.620430 13.396125 4.229676 10.863984 32 H 4.832244 4.221901 4.843604 5.693701 5.970241 33 H 3.240222 3.838544 6.111541 4.607148 3.883934 34 H 2.645197 4.510088 5.149834 5.945720 4.135850 35 H 6.341665 4.878601 5.739968 4.914661 6.512263 36 H 6.020833 5.792182 4.341070 6.411270 6.495009 37 H 6.910529 4.658435 5.957324 5.393472 7.551779 38 H 3.706804 5.654394 5.090491 5.583098 3.187849 39 H 4.603494 7.258903 3.369686 7.386743 4.193927 40 H 4.714025 8.513584 2.161183 9.971235 6.017745 41 H 5.591636 9.418318 2.143918 9.810259 5.318385 42 H 1.080340 6.927801 4.875604 8.203939 3.149902 43 H 7.620454 1.079855 9.811901 2.943067 8.517487 44 H 3.134654 8.551719 5.900661 8.601805 1.080361 45 H 9.176142 2.746002 11.343090 2.161946 9.653879 46 H 7.212881 4.024200 8.803125 2.146125 6.907925 47 H 10.888762 5.076793 13.182736 3.404427 10.992104 48 H 9.315852 5.884826 11.089139 3.404744 8.698460 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748066 4.815033 6.820941 6.052666 6.952396 34 H 7.012007 6.349754 8.218294 7.659174 8.504240 35 H 6.209183 4.755836 7.159624 5.936214 7.043513 36 H 7.668924 6.417780 8.736827 7.655998 8.732626 37 H 6.493924 5.651907 7.607658 6.898549 7.785603 38 H 6.942343 5.169719 7.782323 6.244733 7.480567 39 H 8.779720 6.966943 9.660038 8.039436 9.332347 40 H 11.148913 10.203329 12.378838 11.530651 12.554985 41 H 11.191969 9.446556 12.120305 10.521562 11.816800 42 H 9.260687 8.437872 10.372101 9.642127 10.546221 43 H 2.930859 4.299478 4.259552 5.300442 5.284324 44 H 9.807601 8.157121 10.517445 8.991300 10.145416 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266295 3.314919 0.000000 34 H 9.868273 2.595272 1.778606 0.000000 35 H 8.292823 3.058508 4.276901 4.727828 0.000000 36 H 10.020030 2.493837 4.742108 4.532872 1.776047 37 H 9.104517 2.475473 4.896662 4.856704 1.774496 38 H 8.646917 4.034885 2.568281 3.478299 3.477090 39 H 10.482642 4.300054 4.508519 4.619378 3.513601 40 H 13.914141 4.513238 6.141341 4.679415 6.470441 41 H 12.962093 5.791036 6.572841 6.161506 5.545216 42 H 11.825829 4.755019 3.634096 2.541517 6.740119 43 H 6.624518 5.157611 4.669501 5.284456 5.936721 44 H 11.129573 6.907434 4.773922 5.187480 7.119735 45 H 4.583949 6.830187 6.005065 7.066063 6.642537 46 H 4.598456 5.585187 4.269261 5.814606 3.952158 47 H 2.675067 8.948877 7.736472 9.076924 8.160387 48 H 2.675715 8.056725 6.502827 8.162311 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139677 4.681538 2.399555 0.000000 40 H 4.982739 6.188882 6.023455 4.948185 0.000000 41 H 4.513165 6.280410 4.739074 2.495003 4.297512 42 H 6.247162 7.042442 4.523538 5.259583 4.309752 43 H 6.831117 5.625389 6.642797 8.316916 9.352782 44 H 7.182429 8.308153 3.712041 4.569614 6.816139 45 H 7.950385 6.657807 7.495618 9.291908 11.200520 46 H 5.623797 5.094764 4.210703 5.939495 9.435435 47 H 9.705769 8.494682 8.828906 10.721140 13.289278 48 H 7.925039 7.345161 6.299345 8.004441 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.461524 7.598374 0.000000 44 H 5.549835 4.165655 9.358827 0.000000 45 H 11.635808 9.355276 2.296792 10.330655 0.000000 46 H 8.422869 7.817723 4.765063 7.319337 4.294304 47 H 13.173601 11.225836 4.717125 11.489959 2.455646 48 H 10.456945 10.003129 6.316392 8.897129 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191967853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770638055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2609 2155. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003118 -0.000002029 2 9 0.000000301 -0.000002007 -0.000000485 3 9 -0.000000300 0.000001669 0.000000236 4 8 -0.000000178 0.000001578 0.000000530 5 7 0.000000109 -0.000000763 0.000002543 6 7 0.000000111 -0.000000354 -0.000001387 7 7 0.000000006 0.000000408 0.000003883 8 7 0.000000064 -0.000000445 0.000004876 9 7 -0.000000262 0.000001749 -0.000000270 10 6 -0.000000139 0.000000152 0.000000175 11 6 0.000000040 -0.000000337 -0.000001533 12 6 0.000000103 -0.000000984 0.000001261 13 6 -0.000000204 0.000000526 0.000000168 14 6 -0.000000194 0.000000989 -0.000002672 15 6 0.000000026 -0.000001001 -0.000001528 16 6 0.000000158 -0.000000496 -0.000000183 17 6 -0.000000222 0.000002043 0.000000548 18 6 0.000000261 -0.000001349 -0.000001474 19 6 0.000000116 -0.000000202 -0.000000026 20 6 -0.000000363 0.000002463 0.000000412 21 6 0.000000599 -0.000001742 0.000003620 22 6 0.000000399 -0.000002669 -0.000001842 23 6 -0.000000227 0.000001291 0.000000232 24 6 0.000000001 -0.000000658 -0.000001301 25 6 -0.000000035 0.000000318 0.000004516 26 6 0.000000177 -0.000001429 -0.000001619 27 6 -0.000000114 0.000000732 -0.000000577 28 6 0.000000156 -0.000000843 -0.000001308 29 6 -0.000000302 0.000001393 -0.000000407 30 6 -0.000000148 0.000000570 -0.000000719 31 6 -0.000000132 0.000001258 -0.000000518 32 1 0.000000175 -0.000001218 -0.000001934 33 1 0.000000173 -0.000001288 0.000001385 34 1 0.000000390 -0.000002243 0.000000853 35 1 -0.000000314 0.000001881 -0.000002360 36 1 -0.000000252 0.000001505 -0.000002675 37 1 -0.000000143 0.000000604 -0.000003849 38 1 -0.000000177 0.000001522 0.000001624 39 1 -0.000000486 0.000002895 0.000000607 40 1 0.000000144 -0.000001080 -0.000000292 41 1 -0.000000562 0.000003614 0.000000671 42 1 0.000000388 -0.000002485 0.000003190 43 1 0.000000544 -0.000003744 -0.000001931 44 1 -0.000000162 0.000001403 0.000005613 45 1 0.000000379 -0.000002576 -0.000002122 46 1 -0.000000203 0.000001417 -0.000000340 47 1 0.000000210 -0.000001477 -0.000001673 48 1 -0.000000372 0.000002531 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001544 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 0.000000070 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.86D-11 DEPred=-7.32D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.25282829D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37781 0.62219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 -0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 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0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.595531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707123 2.595517 2 9 0 -3.549904 -0.986251 1.770200 3 9 0 -6.992733 -0.953905 -1.394683 4 8 0 -0.814903 0.232485 -1.269217 5 7 0 -2.113606 2.018081 0.699677 6 7 0 1.554233 -1.055084 0.250579 7 7 0 -1.845306 2.724888 -0.422792 8 7 0 -3.653253 3.571435 0.626081 9 7 0 8.627950 0.999008 -1.668087 10 6 0 -1.513030 -0.224057 -0.137167 11 6 0 -0.879502 -1.583706 0.285856 12 6 0 -1.361787 0.816088 1.000590 13 6 0 -2.998514 -0.432732 -0.467577 14 6 0 -0.817887 -2.562552 -0.891202 15 6 0 0.487907 -1.412396 0.896634 16 6 0 -3.943215 -0.798713 0.489563 17 6 0 -3.470735 -0.253380 -1.767726 18 6 0 2.656782 -0.986625 1.076198 19 6 0 -5.286718 -0.979867 0.211884 20 6 0 -4.810253 -0.424938 -2.099532 21 6 0 -3.197500 2.528921 1.301376 22 6 0 2.414570 -1.304195 2.384054 23 6 0 -5.696306 -0.785231 -1.097858 24 6 0 3.951399 -0.574438 0.500170 25 6 0 -2.795526 3.643939 -0.420671 26 6 0 5.149794 -0.724811 1.208856 27 6 0 3.986537 -0.017663 -0.784022 28 6 0 6.354428 -0.319824 0.656989 29 6 0 5.185964 0.388808 -1.347101 30 6 0 6.375613 0.240339 -0.625634 31 6 0 7.621257 0.659700 -1.202536 32 1 0 -1.532487 -2.000849 1.057458 33 1 0 -0.306860 1.078880 1.099843 34 1 0 -1.726896 0.428185 1.950450 35 1 0 -0.157115 -2.177653 -1.668632 36 1 0 -1.813184 -2.713643 -1.315801 37 1 0 -0.436476 -3.528704 -0.552632 38 1 0 -1.008382 1.180254 -1.368690 39 1 0 -2.756866 0.021757 -2.534260 40 1 0 -5.984099 -1.260589 0.990664 41 1 0 -5.164519 -0.283302 -3.113213 42 1 0 -3.605924 2.119116 2.213727 43 1 0 3.099175 -1.311053 3.219132 44 1 0 -2.864399 4.390470 -1.198570 45 1 0 5.150996 -1.172867 2.196302 46 1 0 3.059633 0.093911 -1.333927 47 1 0 7.278040 -0.440938 1.211337 48 1 0 5.205166 0.821640 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602032 4.266568 6.291967 0.000000 5 N 5.072397 3.497854 6.084811 2.958298 0.000000 6 N 2.560200 5.325993 8.704467 3.095225 4.806149 7 N 5.961606 4.635453 6.401101 2.826701 1.353329 8 N 7.156748 4.700233 5.976145 4.774618 2.188342 9 N 9.349087 12.808716 15.744661 9.482306 11.046531 10 C 3.851481 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371221 2.391856 3.829769 12 C 3.662314 2.937445 6.370067 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126948 6.400778 2.820485 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232674 1.352736 3.588040 3.734034 3.365404 17 C 6.249058 3.613901 3.610314 2.745545 3.617929 18 C 2.534771 6.245365 9.960896 4.363461 5.650365 19 C 6.540177 2.333433 2.343549 4.864214 4.392524 20 C 7.397004 4.108330 2.353686 4.133334 4.590840 21 C 5.939782 3.563764 5.814001 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112462 5.863362 23 C 7.495020 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619194 11.113437 5.147766 6.598883 25 C 7.097416 5.177611 6.301223 4.034962 2.088925 26 C 4.707195 8.721709 12.420622 6.529538 7.780726 27 C 4.968483 8.016243 11.036023 4.832371 6.599800 28 C 6.081088 9.988952 13.518806 7.444100 8.784943 29 C 6.286966 9.376766 12.252583 6.003408 7.754196 30 C 6.760403 10.283989 13.443597 7.219264 8.774033 31 C 8.191662 11.676521 14.704058 8.447234 10.011552 32 H 2.776255 2.367991 6.076460 3.303956 4.076458 33 H 3.337235 3.902753 7.419957 2.566503 2.075225 34 H 3.340736 2.314407 6.389768 3.352057 2.059550 35 H 4.386974 4.975542 6.949696 2.530016 5.200089 36 H 4.788840 3.939985 5.470888 3.111014 5.151856 37 H 3.828923 4.642526 7.093880 3.847498 5.928563 38 H 5.213368 4.583199 6.353563 0.972417 2.490305 39 H 6.455407 4.491476 4.493675 2.327221 3.854535 40 H 6.946826 2.570650 2.607926 5.835831 5.080852 41 H 8.349687 5.191227 2.597194 4.752422 5.398385 42 H 5.817863 3.137381 5.825338 4.845625 2.128279 43 H 2.453020 6.812867 11.102317 6.152056 6.678613 44 H 8.044396 6.180020 6.756031 4.636191 3.129739 45 H 4.441314 8.713326 12.665435 7.041078 8.074433 46 H 4.896158 7.381621 10.107010 3.877553 5.882208 47 H 6.782586 10.856062 14.515834 8.491312 9.721707 48 H 7.107836 9.839732 12.362706 6.143020 8.015024 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611705 10.687306 12.755726 0.000000 10 C 3.201415 2.981320 4.423671 10.328557 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544993 2.429676 3.603195 10.341670 1.548958 13 C 4.650868 3.361913 4.202158 11.775643 1.536026 14 C 3.033657 5.406665 6.925839 10.124826 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201117 4.381885 12.881049 2.574649 17 C 5.474174 3.649787 4.515842 12.163740 2.547977 18 C 1.379111 6.024209 7.797119 6.865034 4.409206 19 C 6.841473 5.096208 4.853258 14.179852 3.864427 20 C 6.813720 4.639372 4.973792 13.520320 3.842252 21 C 6.043859 2.199906 1.323092 12.288190 3.533516 22 C 2.313861 6.500649 7.980020 7.767283 4.790542 23 C 7.379797 5.254222 5.111416 14.446209 4.328699 24 C 2.457585 6.733439 8.662267 5.389545 5.512618 25 C 6.438306 1.321959 1.355227 11.791841 4.084919 26 C 3.735697 7.968320 9.812798 4.831762 6.815846 27 C 2.839497 6.454647 8.557827 4.833002 5.541323 28 C 4.873156 8.813163 10.737623 3.509159 7.908019 29 C 4.222188 7.466617 9.599704 3.510363 6.834915 30 C 5.068685 8.590555 10.641482 2.595248 7.917383 31 C 6.469993 9.720536 11.787138 1.159870 9.238574 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956132 2.719297 4.199479 9.354071 2.163952 34 H 3.981891 3.304716 3.917248 10.983737 2.197568 35 H 2.805751 5.332637 7.109198 9.341763 2.828502 36 H 4.067415 5.511454 6.830737 11.087162 2.770796 37 H 3.275189 6.411636 7.883463 10.193539 3.500324 38 H 3.766399 1.995259 4.085609 9.642685 1.934789 39 H 5.244090 3.549106 4.836473 11.459464 2.711753 40 H 7.577361 5.917051 5.377194 15.022873 4.726188 41 H 7.553301 5.225394 5.578999 13.927128 4.711021 42 H 6.368416 3.227688 2.152230 12.883742 3.923949 43 H 3.356289 7.348491 8.726849 7.732312 5.806785 44 H 7.160894 2.101082 2.149991 11.991520 4.924088 45 H 4.091016 8.426173 10.123675 5.633805 7.124224 46 H 2.469226 5.640091 7.810099 5.651285 4.737361 47 H 5.836284 9.794298 11.659110 3.490958 8.896540 48 H 4.854568 7.550523 9.738355 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845167 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910496 18 C 3.672390 4.405041 5.888328 4.292730 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831145 20 C 4.741690 4.800294 2.438388 4.687050 6.166245 21 C 4.828882 2.528658 3.455457 6.032665 5.411102 22 C 3.915542 4.546476 6.180026 4.770696 2.436423 23 C 5.074823 5.075013 2.792774 5.196205 6.528079 24 C 4.939854 5.514883 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171122 26 C 6.159711 6.694657 8.324101 6.587925 4.722652 27 C 5.222591 5.699522 7.004524 5.437871 4.124354 28 C 7.352882 7.806941 9.420983 7.672602 5.972203 29 C 6.583861 6.969022 8.272494 6.705565 5.509121 30 C 7.536222 7.927386 9.399588 7.724841 6.301897 31 C 8.916898 9.250584 10.701080 9.038750 7.719118 32 H 1.093512 2.822678 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181559 2.622862 34 H 2.745298 1.089039 2.864446 4.224428 3.066532 35 H 2.166711 4.187895 3.544126 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777947 3.753985 39 H 3.749008 3.882315 2.129819 3.624629 4.935218 40 H 5.163146 5.067391 3.424257 5.650334 6.474469 41 H 5.621929 5.709010 3.422469 5.387534 7.021655 42 H 4.986077 2.864565 3.751036 6.271503 5.564689 43 H 4.950588 5.417272 7.179491 5.814161 3.496140 44 H 6.467930 4.457618 4.880125 7.254461 7.021474 45 H 6.339203 6.913900 8.605728 6.862322 4.846742 46 H 4.577649 5.051778 6.142398 4.721013 3.722652 47 H 8.289024 8.733335 10.412799 8.629366 6.866490 48 H 7.050417 7.368177 8.507814 7.059133 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628680 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505464 4.151535 6.832451 4.226513 4.784603 22 C 6.653272 7.278619 1.367481 8.008329 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767529 1.475717 9.251502 9.140424 25 C 4.677913 4.178463 7.308241 5.290155 4.840812 26 C 9.121713 9.132130 2.510230 10.487124 10.499423 27 C 8.069264 7.525566 2.483457 9.376082 8.903928 28 C 10.310131 10.120152 3.780602 11.668335 11.500415 29 C 9.387515 8.690671 3.763104 10.676177 10.057469 30 C 10.430795 9.924651 4.269821 11.755862 11.302148 31 C 11.778250 11.143852 5.705176 13.088337 12.510934 32 H 2.753042 3.846052 4.310334 3.981413 4.815997 33 H 4.137737 4.473027 3.612485 5.461308 5.725208 34 H 2.924302 4.162972 4.688564 4.204468 5.161131 35 H 4.570977 3.833109 4.107390 5.593197 4.990929 36 H 3.385753 3.000768 5.355824 4.171958 3.851600 37 H 4.564672 4.627194 4.322441 5.532259 5.581773 38 H 3.997832 2.877103 4.909813 5.046632 4.191061 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405912 4.636700 7.082449 4.054151 5.150420 43 H 7.570224 8.315717 2.212043 8.914955 9.572484 44 H 5.562487 4.717725 8.035618 6.057849 5.271265 45 H 9.260540 9.533793 2.740515 10.626430 10.873824 46 H 7.291211 6.553968 2.671807 8.555939 7.924042 47 H 11.250134 11.155544 4.655327 12.615962 12.533513 48 H 9.712341 8.761015 4.630357 10.947211 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881882 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834509 2.538387 9.781428 0.000000 25 C 2.090525 7.713339 5.337664 8.010222 0.000000 26 C 8.959501 3.032858 11.088844 1.400356 9.212461 27 C 7.902174 3.763370 9.718286 1.400137 7.715940 28 C 9.988489 4.412960 12.186725 2.421563 10.029677 29 C 9.048590 4.946554 10.948254 2.421653 8.669390 30 C 10.029729 5.208998 12.124603 2.794299 9.784492 31 C 11.260953 6.620430 13.396129 4.229676 10.863994 32 H 4.832244 4.221901 4.843604 5.693701 5.970240 33 H 3.240221 3.838545 6.111540 4.607152 3.883934 34 H 2.645196 4.510088 5.149833 5.945721 4.135850 35 H 6.341666 4.878601 5.739970 4.914660 6.512261 36 H 6.020833 5.792183 4.341072 6.411269 6.495006 37 H 6.910529 4.658436 5.957325 5.393471 7.551777 38 H 3.706804 5.654394 5.090492 5.583101 3.187847 39 H 4.603491 7.258905 3.369686 7.386747 4.193919 40 H 4.714027 8.513582 2.161183 9.971234 6.017745 41 H 5.591632 9.418319 2.143918 9.810263 5.318376 42 H 1.080340 6.927800 4.875605 8.203941 3.149902 43 H 7.620453 1.079855 9.811900 2.943067 8.517488 44 H 3.134654 8.551720 5.900655 8.601811 1.080361 45 H 9.176138 2.746001 11.343090 2.161946 9.653878 46 H 7.212892 4.024200 8.803129 2.146125 6.907939 47 H 10.888761 5.076793 13.182738 3.404427 10.992106 48 H 9.315863 5.884826 11.089144 3.404744 8.698475 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748066 4.815040 6.820943 6.052673 6.952400 34 H 7.012006 6.349759 8.218294 7.659179 8.504242 35 H 6.209184 4.755832 7.159625 5.936210 7.043512 36 H 7.668925 6.417777 8.736828 7.655995 8.732625 37 H 6.493925 5.651902 7.607659 6.898544 7.785600 38 H 6.942344 5.169725 7.782325 6.244739 7.480571 39 H 8.779724 6.966948 9.660043 8.039441 9.332352 40 H 11.148912 10.203331 12.378838 11.530653 12.554986 41 H 11.191973 9.446560 12.120309 10.521567 11.816805 42 H 9.260685 8.437878 10.372101 9.642134 10.546224 43 H 2.930858 4.299479 4.259552 5.300443 5.284325 44 H 9.807604 8.157132 10.517450 8.991313 10.145426 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266299 3.314920 0.000000 34 H 9.868277 2.595273 1.778606 0.000000 35 H 8.292821 3.058508 4.276901 4.727828 0.000000 36 H 10.020028 2.493837 4.742107 4.532872 1.776047 37 H 9.104514 2.475473 4.896662 4.856704 1.774496 38 H 8.646921 4.034885 2.568280 3.478299 3.477091 39 H 10.482647 4.300055 4.508518 4.619377 3.513605 40 H 13.914142 4.513236 6.141341 4.679415 6.470441 41 H 12.962098 5.791037 6.572839 6.161505 5.545221 42 H 11.825834 4.755020 3.634096 2.541517 6.740120 43 H 6.624518 5.157611 4.669502 5.284455 5.936721 44 H 11.129584 6.907432 4.773922 5.187480 7.119732 45 H 4.583949 6.830188 6.005063 7.066060 6.642540 46 H 4.598456 5.585186 4.269271 5.814614 3.952151 47 H 2.675067 8.948877 7.736472 9.076923 8.160388 48 H 2.675715 8.056725 6.502836 8.162317 6.180750 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139680 4.681541 2.399555 0.000000 40 H 4.982738 6.188879 6.023456 4.948185 0.000000 41 H 4.513168 6.280413 4.739075 2.495003 4.297512 42 H 6.247164 7.042444 4.523539 5.259581 4.309757 43 H 6.831117 5.625390 6.642797 8.316918 9.352780 44 H 7.182425 8.308150 3.712038 4.569604 6.816138 45 H 7.950387 6.657811 7.495617 9.291911 11.200517 46 H 5.623792 5.094756 4.210711 5.939500 9.435437 47 H 9.705771 8.494684 8.828907 10.721144 13.289276 48 H 7.925034 7.345154 6.299353 8.004447 11.858930 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461525 7.598372 0.000000 44 H 5.549824 4.165655 9.358829 0.000000 45 H 11.635811 9.355271 2.296790 10.330655 0.000000 46 H 8.422874 7.817734 4.765065 7.319351 4.294304 47 H 13.173604 11.225834 4.717124 11.489962 2.455645 48 H 10.456951 10.003139 6.316393 8.897145 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191662752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770332962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2305 1754. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003011 -0.000001967 2 9 0.000000269 -0.000001931 -0.000000383 3 9 -0.000000243 0.000001667 0.000000231 4 8 -0.000000204 0.000001441 0.000000545 5 7 0.000000072 -0.000000691 0.000002590 6 7 0.000000035 -0.000000338 -0.000001398 7 7 -0.000000057 0.000000371 0.000003847 8 7 0.000000026 -0.000000567 0.000004902 9 7 -0.000000398 0.000001775 -0.000000232 10 6 -0.000000089 0.000000173 0.000000129 11 6 0.000000031 -0.000000337 -0.000001550 12 6 0.000000110 -0.000001009 0.000001268 13 6 -0.000000135 0.000000542 0.000000119 14 6 -0.000000194 0.000000992 -0.000002684 15 6 0.000000116 -0.000001067 -0.000001579 16 6 0.000000134 -0.000000487 -0.000000197 17 6 -0.000000223 0.000001978 0.000000519 18 6 0.000000225 -0.000001307 -0.000001487 19 6 0.000000073 -0.000000125 -0.000000011 20 6 -0.000000334 0.000002386 0.000000420 21 6 0.000000462 -0.000001781 0.000003551 22 6 0.000000404 -0.000002792 -0.000001824 23 6 -0.000000265 0.000001307 0.000000208 24 6 0.000000099 -0.000000665 -0.000001256 25 6 0.000000186 0.000000516 0.000004593 26 6 0.000000148 -0.000001614 -0.000001690 27 6 -0.000000157 0.000000880 -0.000000514 28 6 0.000000119 -0.000001045 -0.000001246 29 6 -0.000000426 0.000001569 -0.000000405 30 6 -0.000000235 0.000000565 -0.000000683 31 6 0.000000200 0.000001321 -0.000000647 32 1 0.000000172 -0.000001212 -0.000001912 33 1 0.000000203 -0.000001310 0.000001398 34 1 0.000000373 -0.000002238 0.000000871 35 1 -0.000000322 0.000001873 -0.000002356 36 1 -0.000000255 0.000001502 -0.000002671 37 1 -0.000000142 0.000000608 -0.000003845 38 1 -0.000000220 0.000001534 0.000001612 39 1 -0.000000454 0.000002862 0.000000599 40 1 0.000000136 -0.000001040 -0.000000285 41 1 -0.000000548 0.000003572 0.000000669 42 1 0.000000389 -0.000002482 0.000003135 43 1 0.000000547 -0.000003747 -0.000001942 44 1 -0.000000142 0.000001441 0.000005628 45 1 0.000000399 -0.000002673 -0.000002193 46 1 -0.000000226 0.000001511 -0.000000304 47 1 0.000000263 -0.000001570 -0.000001709 48 1 -0.000000378 0.000002654 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000132 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.59D-11 DEPred=-8.60D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.34627400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33399 0.66601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 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0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.079897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707132 2.595517 2 9 0 -3.549908 -0.986236 1.770202 3 9 0 -6.992732 -0.953902 -1.394686 4 8 0 -0.814901 0.232481 -1.269216 5 7 0 -2.113600 2.018080 0.699676 6 7 0 1.554231 -1.055088 0.250580 7 7 0 -1.845298 2.724887 -0.422792 8 7 0 -3.653244 3.571438 0.626080 9 7 0 8.627941 0.999027 -1.668086 10 6 0 -1.513029 -0.224060 -0.137167 11 6 0 -0.879504 -1.583709 0.285858 12 6 0 -1.361784 0.816086 1.000590 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817891 -2.562557 -0.891199 15 6 0 0.487905 -1.412401 0.896635 16 6 0 -3.943216 -0.798705 0.489564 17 6 0 -3.470732 -0.253387 -1.767728 18 6 0 2.656780 -0.986630 1.076198 19 6 0 -5.286719 -0.979857 0.211884 20 6 0 -4.810249 -0.424945 -2.099535 21 6 0 -3.197493 2.528922 1.301375 22 6 0 2.414570 -1.304202 2.384054 23 6 0 -5.696305 -0.785229 -1.097860 24 6 0 3.951397 -0.574440 0.500170 25 6 0 -2.795516 3.643940 -0.420671 26 6 0 5.149793 -0.724815 1.208853 27 6 0 3.986531 -0.017658 -0.784020 28 6 0 6.354425 -0.319823 0.656986 29 6 0 5.185956 0.388817 -1.347098 30 6 0 6.375607 0.240347 -0.625634 31 6 0 7.621250 0.659714 -1.202535 32 1 0 -1.532490 -2.000851 1.057460 33 1 0 -0.306856 1.078876 1.099842 34 1 0 -1.726893 0.428185 1.950451 35 1 0 -0.157118 -2.177659 -1.668629 36 1 0 -1.813188 -2.713647 -1.315798 37 1 0 -0.436481 -3.528709 -0.552628 38 1 0 -1.008379 1.180249 -1.368691 39 1 0 -2.756861 0.021743 -2.534262 40 1 0 -5.984103 -1.260571 0.990665 41 1 0 -5.164513 -0.283315 -3.113217 42 1 0 -3.605919 2.119118 2.213726 43 1 0 3.099176 -1.311061 3.219132 44 1 0 -2.864387 4.390472 -1.198570 45 1 0 5.150996 -1.172876 2.196297 46 1 0 3.059626 0.093917 -1.333923 47 1 0 7.278039 -0.440937 1.211333 48 1 0 5.205156 0.821654 -2.340831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497845 6.084814 2.958297 0.000000 6 N 2.560200 5.325995 8.704465 3.095221 4.806145 7 N 5.961609 4.635446 6.401105 2.826702 1.353328 8 N 7.156751 4.700222 5.976150 4.774618 2.188342 9 N 9.349087 12.808712 15.744653 9.482296 11.046514 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113087 6.371220 2.391856 3.829768 12 C 3.662317 2.937441 6.370069 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126955 6.400776 2.820486 5.019161 15 C 1.745602 4.153152 7.837111 3.015601 4.309852 16 C 5.232678 1.352736 3.588040 3.734034 3.365400 17 C 6.249058 3.613901 3.610314 2.745546 3.617935 18 C 2.534771 6.245368 9.960894 4.363458 5.650361 19 C 6.540181 2.333433 2.343549 4.864214 4.392522 20 C 7.397004 4.108330 2.353686 4.133334 4.590847 21 C 5.939785 3.563752 5.814004 4.190266 1.340830 22 C 1.715963 6.004408 10.143910 5.112460 5.863361 23 C 7.495022 3.587925 1.340626 4.989309 4.891365 24 C 3.982237 7.619195 11.113434 5.147760 6.598875 25 C 7.097419 5.177602 6.301228 4.034962 2.088925 26 C 4.707195 8.721711 12.420620 6.529533 7.780720 27 C 4.968483 8.016240 11.036017 4.832363 6.599787 28 C 6.081089 9.988953 13.518802 7.444093 8.784934 29 C 6.286965 9.376762 12.252575 6.003398 7.754180 30 C 6.760403 10.283987 13.443591 7.219256 8.774019 31 C 8.191662 11.676519 14.704051 8.447225 10.011537 32 H 2.776256 2.367999 6.076459 3.303956 4.076457 33 H 3.337238 3.902750 7.419959 2.566502 2.075225 34 H 3.340739 2.314403 6.389770 3.352057 2.059550 35 H 4.386972 4.975548 6.949693 2.530016 5.200089 36 H 4.788839 3.939993 5.470886 3.111016 5.151857 37 H 3.828920 4.642535 7.093879 3.847498 5.928563 38 H 5.213371 4.583196 6.353562 0.972417 2.490305 39 H 6.455405 4.491476 4.493675 2.327222 3.854544 40 H 6.946831 2.570650 2.607926 5.835830 5.080848 41 H 8.349686 5.191226 2.597194 4.752422 5.398393 42 H 5.817866 3.137367 5.825341 4.845624 2.128279 43 H 2.453020 6.812872 11.102318 6.152055 6.678612 44 H 8.044399 6.180011 6.756036 4.636192 3.129739 45 H 4.441315 8.713331 12.665435 7.041075 8.074431 46 H 4.896157 7.381616 10.107003 3.877543 5.882193 47 H 6.782587 10.856064 14.515831 8.491306 9.721699 48 H 7.107836 9.839726 12.362696 6.143010 8.015006 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687286 12.755705 0.000000 10 C 3.201412 2.981321 4.423671 10.328549 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.544989 2.429676 3.603195 10.341658 1.548958 13 C 4.650866 3.361915 4.202158 11.775635 1.536026 14 C 3.033658 5.406666 6.925839 10.124829 2.553498 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508609 4.201114 4.381879 12.881044 2.574649 17 C 5.474170 3.649796 4.515851 12.163731 2.547977 18 C 1.379111 6.024204 7.797114 6.865034 4.409204 19 C 6.841473 5.096207 4.853254 14.179846 3.864427 20 C 6.813716 4.639380 4.973802 13.520310 3.842252 21 C 6.043855 2.199906 1.323092 12.288172 3.533515 22 C 2.313861 6.500647 7.980019 7.767283 4.790542 23 C 7.379795 5.254226 5.111420 14.446202 4.328699 24 C 2.457585 6.733430 8.662258 5.389546 5.512614 25 C 6.438302 1.321959 1.355227 11.791818 4.084919 26 C 3.735697 7.968312 9.812791 4.831762 6.815844 27 C 2.839497 6.454632 8.557812 4.833002 5.541316 28 C 4.873156 8.813151 10.737612 3.509160 7.908014 29 C 4.222188 7.466599 9.599686 3.510363 6.834908 30 C 5.068685 8.590539 10.641466 2.595248 7.917377 31 C 6.469993 9.720517 11.787119 1.159870 9.238567 32 H 3.327667 4.962015 5.977799 10.939023 2.141144 33 H 2.956128 2.719296 4.199479 9.354058 2.163951 34 H 3.981888 3.304715 3.917247 10.983726 2.197568 35 H 2.805752 5.332638 7.109198 9.341766 2.828502 36 H 4.067415 5.511456 6.830738 11.087165 2.770796 37 H 3.275191 6.411637 7.883463 10.193546 3.500324 38 H 3.766396 1.995261 4.085609 9.642673 1.934789 39 H 5.244084 3.549119 4.836486 11.459453 2.711752 40 H 7.577362 5.917047 5.377186 15.022868 4.726188 41 H 7.553296 5.225405 5.579014 13.927117 4.711021 42 H 6.368412 3.227688 2.152230 12.883726 3.923947 43 H 3.356289 7.348490 8.726848 7.732312 5.806784 44 H 7.160890 2.101082 2.149991 11.991495 4.924088 45 H 4.091016 8.426168 10.123672 5.633805 7.124222 46 H 2.469226 5.640075 7.810082 5.651285 4.737353 47 H 5.836283 9.794288 11.659100 3.490958 8.896537 48 H 4.854568 7.550501 9.738333 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169237 3.087473 1.393743 3.845171 4.491900 17 C 3.563907 3.640744 1.394828 3.624656 4.910494 18 C 3.672389 4.405038 5.888326 4.292730 2.217553 19 C 4.449007 4.387777 2.448857 4.867459 5.831146 20 C 4.741687 4.800297 2.438388 4.687045 6.166243 21 C 4.828881 2.528657 3.455456 6.032665 5.411100 22 C 3.915542 4.546475 6.180026 4.770695 2.436423 23 C 5.074822 5.075015 2.792775 5.196203 6.528079 24 C 4.939853 5.514877 7.018395 5.351132 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694653 8.324099 6.587925 4.722653 27 C 5.222590 5.699512 7.004518 5.437873 4.124353 28 C 7.352882 7.806935 9.420979 7.672604 5.972203 29 C 6.583860 6.969010 8.272487 6.705567 5.509121 30 C 7.536221 7.927376 9.399582 7.724843 6.301897 31 C 8.916898 9.250573 10.701073 9.038753 7.719118 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622861 34 H 2.745297 1.089039 2.864447 4.224428 3.066531 35 H 2.166711 4.187895 3.544125 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753986 39 H 3.749003 3.882319 2.129819 3.624619 4.935213 40 H 5.163149 5.067390 3.424257 5.650338 6.474472 41 H 5.621925 5.709015 3.422469 5.387526 7.021651 42 H 4.986075 2.864565 3.751035 6.271502 5.564688 43 H 4.950588 5.417272 7.179491 5.814161 3.496140 44 H 6.467931 4.457618 4.880126 7.254463 7.021473 45 H 6.339203 6.913898 8.605727 6.862322 4.846742 46 H 4.577648 5.051766 6.142391 4.721016 3.722651 47 H 8.289025 8.733330 10.412796 8.629367 6.866490 48 H 7.050415 7.368163 8.507806 7.059137 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794995 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505459 4.151541 6.832447 4.226509 4.784611 22 C 6.653274 7.278617 1.367481 8.008331 8.548314 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897805 7.767524 1.475717 9.251500 9.140419 25 C 4.677909 4.178473 7.308237 5.290152 4.840822 26 C 9.121713 9.132125 2.510230 10.487124 10.499418 27 C 8.069259 7.525558 2.483456 9.376077 8.903921 28 C 10.310130 10.120146 3.780602 11.668333 11.500409 29 C 9.387509 8.690662 3.763104 10.676171 10.057459 30 C 10.430791 9.924643 4.269821 11.755857 11.302140 31 C 11.778245 11.143843 5.705176 13.088332 12.510925 32 H 2.753046 3.846049 4.310334 3.981415 4.815995 33 H 4.137736 4.473029 3.612480 5.461308 5.725211 34 H 2.924301 4.162975 4.688561 4.204469 5.161134 35 H 4.570979 3.833103 4.107390 5.593198 4.990923 36 H 3.385758 3.000762 5.355824 4.171961 3.851594 37 H 4.564677 4.627189 4.322442 5.532263 5.581767 38 H 3.997830 2.877104 4.909811 5.046630 4.191062 39 H 3.350238 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900476 3.399471 1.083103 42 H 3.405906 4.636705 7.082446 4.054147 5.150426 43 H 7.570227 8.315715 2.212043 8.914957 9.572482 44 H 5.562483 4.717735 8.035613 6.057846 5.271276 45 H 9.260542 9.533790 2.740515 10.626432 10.873821 46 H 7.291205 6.553959 2.671806 8.555933 7.924034 47 H 11.250134 11.155538 4.655327 12.615961 12.533507 48 H 9.712333 8.761004 4.630357 10.947203 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881881 0.000000 23 C 4.794161 8.841908 0.000000 24 C 7.834501 2.538387 9.781425 0.000000 25 C 2.090525 7.713338 5.337668 8.010212 0.000000 26 C 8.959495 3.032858 11.088841 1.400356 9.212453 27 C 7.902161 3.763369 9.718280 1.400137 7.715924 28 C 9.988480 4.412961 12.186721 2.421563 10.029665 29 C 9.048574 4.946554 10.948247 2.421653 8.669371 30 C 10.029715 5.208998 12.124597 2.794299 9.784475 31 C 11.260937 6.620431 13.396121 4.229676 10.863973 32 H 4.832243 4.221901 4.843603 5.693701 5.970240 33 H 3.240221 3.838544 6.111541 4.607144 3.883933 34 H 2.645196 4.510087 5.149835 5.945716 4.135850 35 H 6.341665 4.878601 5.739968 4.914661 6.512262 36 H 6.020833 5.792182 4.341070 6.411270 6.495008 37 H 6.910528 4.658435 5.957324 5.393473 7.551777 38 H 3.706804 5.654394 5.090492 5.583095 3.187847 39 H 4.603501 7.258902 3.369686 7.386740 4.193933 40 H 4.714021 8.513585 2.161183 9.971234 6.017739 41 H 5.591643 9.418317 2.143918 9.810256 5.318391 42 H 1.080340 6.927800 4.875607 8.203934 3.149902 43 H 7.620452 1.079855 9.811900 2.943067 8.517487 44 H 3.134654 8.551718 5.900659 8.601801 1.080361 45 H 9.176136 2.746003 11.343090 2.161946 9.653874 46 H 7.212876 4.024200 8.803121 2.146125 6.907921 47 H 10.888753 5.076793 13.182735 3.404427 10.992095 48 H 9.315844 5.884826 11.089135 3.404744 8.698452 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454009 2.454575 1.435378 32 H 6.804711 6.146844 8.074012 7.525286 8.390099 33 H 5.748061 4.815028 6.820935 6.052659 6.952389 34 H 7.012002 6.349749 8.218288 7.659168 8.504233 35 H 6.209184 4.755835 7.159625 5.936213 7.043514 36 H 7.668926 6.417779 8.736829 7.655997 8.732627 37 H 6.493927 5.651907 7.607662 6.898550 7.785605 38 H 6.942340 5.169715 7.782318 6.244727 7.480561 39 H 8.779717 6.966939 9.660034 8.039431 9.332342 40 H 11.148913 10.203327 12.378837 11.530648 12.554983 41 H 11.191966 9.446552 12.120301 10.521556 11.816795 42 H 9.260680 8.437866 10.372093 9.642120 10.546212 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807595 8.157116 10.517436 8.991292 10.145407 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266287 3.314919 0.000000 34 H 9.868267 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276900 4.727827 0.000000 36 H 10.020030 2.493837 4.742108 4.532873 1.776047 37 H 9.104520 2.475473 4.896662 4.856703 1.774496 38 H 8.646910 4.034885 2.568281 3.478299 3.477091 39 H 10.482637 4.300051 4.508522 4.619381 3.513595 40 H 13.914138 4.513239 6.141340 4.679415 6.470444 41 H 12.962088 5.791033 6.572843 6.161509 5.545212 42 H 11.825819 4.755018 3.634096 2.541517 6.740119 43 H 6.624519 5.157612 4.669501 5.284454 5.936720 44 H 11.129562 6.907433 4.773922 5.187480 7.119733 45 H 4.583950 6.830189 6.005061 7.066059 6.642539 46 H 4.598456 5.585185 4.269257 5.814602 3.952155 47 H 2.675067 8.948878 7.736465 9.076919 8.160388 48 H 2.675715 8.056724 6.502821 8.162305 6.180754 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139670 4.681532 2.399559 0.000000 40 H 4.982743 6.188886 6.023454 4.948185 0.000000 41 H 4.513160 6.280405 4.739076 2.495003 4.297512 42 H 6.247163 7.042442 4.523538 5.259589 4.309749 43 H 6.831117 5.625389 6.642797 8.316915 9.352783 44 H 7.182428 8.308152 3.712039 4.569620 6.816133 45 H 7.950387 6.657810 7.495615 9.291905 11.200521 46 H 5.623794 5.094762 4.210700 5.939490 9.435432 47 H 9.705772 8.494687 8.828901 10.721136 13.289277 48 H 7.925037 7.345162 6.299339 8.004436 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047911 0.000000 43 H 10.461522 7.598372 0.000000 44 H 5.549841 4.165655 9.358827 0.000000 45 H 11.635806 9.355270 2.296793 10.330650 0.000000 46 H 8.422865 7.817719 4.765064 7.319333 4.294304 47 H 13.173597 11.225827 4.717125 11.489950 2.455646 48 H 10.456939 10.003122 6.316393 8.897120 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194644324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773314462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 376. 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 376. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3422 3117. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000415 -0.000002913 -0.000001976 2 9 0.000000321 -0.000002032 -0.000000381 3 9 -0.000000243 0.000001667 0.000000251 4 8 -0.000000241 0.000001386 0.000000440 5 7 0.000000193 -0.000000746 0.000002897 6 7 -0.000000021 -0.000000313 -0.000001386 7 7 0.000000006 0.000000512 0.000003296 8 7 0.000000205 -0.000000820 0.000004762 9 7 -0.000000170 0.000001721 -0.000000313 10 6 0.000000066 0.000000152 0.000000111 11 6 0.000000061 -0.000000365 -0.000001572 12 6 0.000000230 -0.000001252 0.000001271 13 6 -0.000000001 0.000000552 0.000000116 14 6 -0.000000192 0.000001005 -0.000002686 15 6 0.000000210 -0.000001122 -0.000001587 16 6 0.000000048 -0.000000591 -0.000000012 17 6 -0.000000391 0.000002094 0.000000324 18 6 0.000000105 -0.000001282 -0.000001496 19 6 -0.000000050 -0.000000243 -0.000000165 20 6 -0.000000395 0.000002477 0.000000503 21 6 0.000000092 -0.000001328 0.000003564 22 6 0.000000411 -0.000002828 -0.000001757 23 6 -0.000000136 0.000001311 0.000000204 24 6 0.000000128 -0.000000649 -0.000001216 25 6 -0.000000047 0.000000569 0.000004947 26 6 0.000000273 -0.000001451 -0.000001616 27 6 -0.000000123 0.000000843 -0.000000685 28 6 0.000000116 -0.000000801 -0.000001556 29 6 -0.000000013 0.000001419 -0.000000283 30 6 0.000000036 0.000000618 -0.000000808 31 6 -0.000000596 0.000001153 -0.000000308 32 1 0.000000153 -0.000001219 -0.000001905 33 1 0.000000234 -0.000001269 0.000001381 34 1 0.000000341 -0.000002234 0.000000945 35 1 -0.000000326 0.000001884 -0.000002343 36 1 -0.000000280 0.000001500 -0.000002681 37 1 -0.000000147 0.000000616 -0.000003845 38 1 -0.000000222 0.000001554 0.000001663 39 1 -0.000000419 0.000002963 0.000000631 40 1 0.000000182 -0.000001101 -0.000000285 41 1 -0.000000540 0.000003631 0.000000715 42 1 0.000000436 -0.000002500 0.000003139 43 1 0.000000560 -0.000003764 -0.000001937 44 1 -0.000000133 0.000001348 0.000005631 45 1 0.000000360 -0.000002621 -0.000002132 46 1 -0.000000254 0.000001459 -0.000000326 47 1 0.000000177 -0.000001538 -0.000001685 48 1 -0.000000415 0.000002547 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001548 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 0.000000059 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= 2.46D-11 DEPred=-2.08D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.48551908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98585 0.01415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 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0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 -0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 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0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 -0.00000 0.00000 0.00001 0.00001 -2.84002 D6 -0.75446 0.00000 0.00000 0.00001 0.00001 -0.75445 D7 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1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93038 -0.00000 -0.00000 -0.00001 -0.00001 1.93038 D64 -1.22046 -0.00000 -0.00000 -0.00001 -0.00001 -1.22047 D65 -2.17190 -0.00000 -0.00000 -0.00001 -0.00001 -2.17190 D66 0.96045 -0.00000 -0.00000 -0.00001 -0.00001 0.96044 D67 -0.10448 -0.00000 -0.00000 -0.00001 -0.00001 -0.10449 D68 3.02786 -0.00000 -0.00000 -0.00001 -0.00001 3.02785 D69 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D70 3.13170 0.00000 -0.00000 -0.00000 -0.00000 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D74 0.01548 -0.00000 0.00000 0.00000 0.00000 0.01549 D75 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 0.00000 -0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92759 0.00000 -0.00000 0.00001 0.00001 -2.92758 D90 0.21569 0.00000 -0.00000 0.00001 0.00001 0.21569 D91 0.22893 -0.00000 -0.00000 0.00001 0.00001 0.22894 D92 -2.91098 -0.00000 -0.00000 0.00000 0.00000 -2.91097 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 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=-1.539620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707106 2.595521 2 9 0 -3.549900 -0.986283 1.770194 3 9 0 -6.992732 -0.953914 -1.394685 4 8 0 -0.814904 0.232490 -1.269213 5 7 0 -2.113616 2.018082 0.699676 6 7 0 1.554235 -1.055077 0.250581 7 7 0 -1.845308 2.724890 -0.422791 8 7 0 -3.653263 3.571436 0.626069 9 7 0 8.627959 0.998982 -1.668095 10 6 0 -1.513032 -0.224055 -0.137165 11 6 0 -0.879499 -1.583702 0.285859 12 6 0 -1.361797 0.816090 1.000594 13 6 0 -2.998515 -0.432735 -0.467577 14 6 0 -0.817883 -2.562549 -0.891197 15 6 0 0.487909 -1.412387 0.896637 16 6 0 -3.943213 -0.798732 0.489560 17 6 0 -3.470739 -0.253367 -1.767722 18 6 0 2.656784 -0.986616 1.076200 19 6 0 -5.286715 -0.979889 0.211880 20 6 0 -4.810256 -0.424926 -2.099529 21 6 0 -3.197514 2.528921 1.301367 22 6 0 2.414571 -1.304179 2.384057 23 6 0 -5.696306 -0.785238 -1.097858 24 6 0 3.951402 -0.574435 0.500171 25 6 0 -2.795528 3.643940 -0.420676 26 6 0 5.149798 -0.724818 1.208853 27 6 0 3.986540 -0.017654 -0.784020 28 6 0 6.354433 -0.319839 0.656984 29 6 0 5.185969 0.388810 -1.347100 30 6 0 6.375618 0.240329 -0.625637 31 6 0 7.621264 0.659682 -1.202541 32 1 0 -1.532483 -2.000847 1.057462 33 1 0 -0.306871 1.078884 1.099852 34 1 0 -1.726911 0.428187 1.950451 35 1 0 -0.157112 -2.177649 -1.668628 36 1 0 -1.813180 -2.713642 -1.315796 37 1 0 -0.436470 -3.528699 -0.552626 38 1 0 -1.008379 1.180260 -1.368681 39 1 0 -2.756872 0.021784 -2.534253 40 1 0 -5.984094 -1.260625 0.990658 41 1 0 -5.164524 -0.283277 -3.113207 42 1 0 -3.605944 2.119117 2.213716 43 1 0 3.099177 -1.311034 3.219136 44 1 0 -2.864397 4.390472 -1.198576 45 1 0 5.150999 -1.172879 2.196296 46 1 0 3.059635 0.093928 -1.333922 47 1 0 7.278046 -0.440961 1.211329 48 1 0 5.205171 0.821645 -2.340834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447063 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602028 4.266568 6.291968 0.000000 5 N 5.072394 3.497876 6.084808 2.958296 0.000000 6 N 2.560200 5.325988 8.704469 3.095226 4.806155 7 N 5.961599 4.635475 6.401106 2.826698 1.353329 8 N 7.156747 4.700267 5.976143 4.774613 2.188342 9 N 9.349087 12.808722 15.744667 9.482314 11.046553 10 C 3.851479 2.892722 5.669318 1.406182 2.467425 11 C 2.835113 3.113069 6.371223 2.391856 3.829770 12 C 3.662311 2.937453 6.370063 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126928 6.400779 2.820487 5.019161 15 C 1.745602 4.153140 7.837114 3.015601 4.309854 16 C 5.232670 1.352736 3.588040 3.734035 3.365415 17 C 6.249062 3.613902 3.610313 2.745546 3.617916 18 C 2.534771 6.245362 9.960899 4.363462 5.650371 19 C 6.540175 2.333433 2.343549 4.864215 4.392532 20 C 7.397008 4.108330 2.353686 4.133335 4.590829 21 C 5.939784 3.563795 5.813993 4.190264 1.340830 22 C 1.715963 6.004399 10.143912 5.112460 5.863364 23 C 7.495021 3.587924 1.340627 4.989310 4.891360 24 C 3.982237 7.619194 11.113441 5.147769 6.598893 25 C 7.097411 5.177640 6.301228 4.034957 2.088925 26 C 4.707194 8.721709 12.420625 6.529542 7.780742 27 C 4.968483 8.016245 11.036028 4.832376 6.599809 28 C 6.081088 9.988954 13.518810 7.444105 8.784962 29 C 6.286966 9.376770 12.252589 6.003414 7.754209 30 C 6.760403 10.283993 13.443603 7.219271 8.774050 31 C 8.191661 11.676527 14.704065 8.447241 10.011572 32 H 2.776255 2.367974 6.076464 3.303956 4.076459 33 H 3.337226 3.902757 7.419954 2.566506 2.075225 34 H 3.340739 2.314413 6.389759 3.352058 2.059551 35 H 4.386975 4.975526 6.949697 2.530018 5.200089 36 H 4.788841 3.939962 5.470890 3.111016 5.151855 37 H 3.828927 4.642502 7.093882 3.847499 5.928563 38 H 5.213359 4.583206 6.353571 0.972417 2.490300 39 H 6.455412 4.491476 4.493675 2.327222 3.854514 40 H 6.946822 2.570650 2.607927 5.835831 5.080866 41 H 8.349693 5.191227 2.597194 4.752423 5.398368 42 H 5.817870 3.137413 5.825324 4.845623 2.128279 43 H 2.453021 6.812864 11.102320 6.152054 6.678615 44 H 8.044390 6.180049 6.756040 4.636186 3.129738 45 H 4.441314 8.713325 12.665437 7.041081 8.074449 46 H 4.896159 7.381623 10.107016 3.877557 5.882212 47 H 6.782586 10.856064 14.515838 8.491318 9.721728 48 H 7.107836 9.839737 12.362713 6.143027 8.015036 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611705 10.687322 12.755749 0.000000 10 C 3.201417 2.981320 4.423671 10.328566 0.000000 11 C 2.490733 4.472017 5.863868 10.043901 1.558509 12 C 3.545000 2.429676 3.603195 10.341691 1.548958 13 C 4.650870 3.361917 4.202159 11.775651 1.536027 14 C 3.033656 5.406664 6.925839 10.124821 2.553497 15 C 1.296962 4.929691 6.485446 8.868650 2.546497 16 C 5.508607 4.201132 4.381903 12.881056 2.574648 17 C 5.474180 3.649778 4.515824 12.163749 2.547978 18 C 1.379111 6.024208 7.797124 6.865034 4.409208 19 C 6.841473 5.096223 4.853275 14.179859 3.864427 20 C 6.813725 4.639365 4.973774 13.520328 3.842253 21 C 6.043866 2.199906 1.323092 12.288215 3.533516 22 C 2.313861 6.500644 7.980023 7.767282 4.790543 23 C 7.379800 5.254227 5.111414 14.446216 4.328699 24 C 2.457585 6.733443 8.662276 5.389545 5.512623 25 C 6.438307 1.321959 1.355227 11.791858 4.084919 26 C 3.735697 7.968328 9.812814 4.831762 6.815852 27 C 2.839499 6.454649 8.557834 4.833002 5.541329 28 C 4.873155 8.813174 10.737642 3.509159 7.908025 29 C 4.222190 7.466624 9.599715 3.510362 6.834922 30 C 5.068686 8.590566 10.641499 2.595248 7.917390 31 C 6.469993 9.720550 11.787158 1.159870 9.238582 32 H 3.327666 4.962016 5.977804 10.939022 2.141144 33 H 2.956141 2.719295 4.199479 9.354096 2.163952 34 H 3.981903 3.304716 3.917249 10.983761 2.197568 35 H 2.805750 5.332636 7.109197 9.341758 2.828502 36 H 4.067414 5.511454 6.830736 11.087158 2.770795 37 H 3.275188 6.411635 7.883464 10.193529 3.500324 38 H 3.766395 1.995255 4.085604 9.642692 1.934790 39 H 5.244099 3.549085 4.836443 11.459473 2.711753 40 H 7.577359 5.917070 5.377221 15.022879 4.726188 41 H 7.553308 5.225381 5.578970 13.927136 4.711022 42 H 6.368427 3.227688 2.152230 12.883771 3.923949 43 H 3.356289 7.348486 8.726852 7.732311 5.806785 44 H 7.160891 2.101082 2.149990 11.991534 4.924088 45 H 4.091014 8.426181 10.123693 5.633804 7.124228 46 H 2.469229 5.640088 7.810098 5.651285 4.737366 47 H 5.836282 9.794312 11.659133 3.490957 8.896547 48 H 4.854570 7.550529 9.738363 3.492778 7.147300 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169229 3.087477 1.393743 3.845156 4.491895 17 C 3.563918 3.640734 1.394828 3.624674 4.910502 18 C 3.672390 4.405049 5.888330 4.292729 2.217553 19 C 4.449002 4.387778 2.448857 4.867448 5.831143 20 C 4.741697 4.800287 2.438388 4.687061 6.166250 21 C 4.828884 2.528658 3.455455 6.032665 5.411106 22 C 3.915542 4.546479 6.180027 4.770697 2.436423 23 C 5.074825 5.075009 2.792774 5.196206 6.528081 24 C 4.939854 5.514895 7.018402 5.351129 3.585406 25 C 5.612361 3.474526 4.081995 6.530925 6.171120 26 C 6.159709 6.694672 8.324106 6.587919 4.722651 27 C 5.222594 5.699534 7.004529 5.437872 4.124355 28 C 7.352881 7.806959 9.420989 7.672596 5.972203 29 C 6.583863 6.969036 8.272501 6.705565 5.509122 30 C 7.536222 7.927403 9.399594 7.724837 6.301897 31 C 8.916899 9.250603 10.701087 9.038745 7.719118 32 H 1.093512 2.822676 2.633243 2.150217 2.110482 33 H 2.842508 1.091687 3.462192 4.181560 2.622862 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187897 3.544125 1.090488 2.753590 36 H 2.171135 4.245989 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726466 38 H 3.223911 2.423012 2.715582 3.777949 3.753980 39 H 3.749020 3.882306 2.129819 3.624650 4.935226 40 H 5.163140 5.067393 3.424257 5.650321 6.474465 41 H 5.621939 5.709001 3.422469 5.387550 7.021662 42 H 4.986081 2.864567 3.751033 6.271504 5.564697 43 H 4.950588 5.417276 7.179492 5.814162 3.496140 44 H 6.467930 4.457618 4.880130 7.254460 7.021470 45 H 6.339200 6.913914 8.605731 6.862314 4.846740 46 H 4.577654 5.051786 6.142403 4.721019 3.722654 47 H 8.289023 8.733354 10.412805 8.629358 6.866489 48 H 7.050420 7.368191 8.507821 7.059135 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.795004 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133722 2.424378 0.000000 21 C 3.505478 4.151516 6.832459 4.226523 4.784584 22 C 6.653271 7.278623 1.367481 8.008329 8.548319 23 C 2.365040 2.384272 8.633724 1.386026 1.385010 24 C 7.897808 7.767535 1.475717 9.251504 9.140429 25 C 4.677932 4.178450 7.308241 5.290174 4.840800 26 C 9.121715 9.132136 2.510230 10.487127 10.499429 27 C 8.069267 7.525572 2.483457 9.376086 8.903935 28 C 10.310135 10.120159 3.780601 11.668339 11.500421 29 C 9.387520 8.690679 3.763105 10.676182 10.057476 30 C 10.430800 9.924658 4.269822 11.755866 11.302155 31 C 11.778256 11.143860 5.705176 13.088343 12.510942 32 H 2.753036 3.846061 4.310333 3.981410 4.816006 33 H 4.137739 4.473023 3.612492 5.461308 5.725204 34 H 2.924300 4.162964 4.688577 4.204464 5.161120 35 H 4.570968 3.833120 4.107389 5.593190 4.990938 36 H 3.385739 3.000782 5.355823 4.171947 3.851613 37 H 4.564659 4.627207 4.322439 5.532249 5.581785 38 H 3.997840 2.877105 4.909808 5.046641 4.191066 39 H 3.350239 1.082997 6.584824 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900487 3.399471 1.083103 42 H 3.405922 4.636681 7.082463 4.054155 5.150398 43 H 7.570224 8.315720 2.212043 8.914955 9.572487 44 H 5.562507 4.717713 8.035615 6.057870 5.271256 45 H 9.260541 9.533798 2.740515 10.626431 10.873829 46 H 7.291215 6.553975 2.671807 8.555943 7.924049 47 H 11.250138 11.155551 4.655327 12.615965 12.533519 48 H 9.712347 8.761023 4.630357 10.947217 10.095590 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794152 8.841910 0.000000 24 C 7.834522 2.538386 9.781432 0.000000 25 C 2.090525 7.713336 5.337668 8.010226 0.000000 26 C 8.959520 3.032858 11.088847 1.400356 9.212471 27 C 7.902185 3.763369 9.718291 1.400137 7.715941 28 C 9.988512 4.412961 12.186730 2.421563 10.029691 29 C 9.048604 4.946553 10.948260 2.421653 8.669396 30 C 10.029749 5.208998 12.124609 2.794299 9.784504 31 C 11.260976 6.620430 13.396135 4.229676 10.864008 32 H 4.832248 4.221900 4.843607 5.693700 5.970243 33 H 3.240221 3.838545 6.111537 4.607166 3.883933 34 H 2.645198 4.510097 5.149824 5.945738 4.135851 35 H 6.341665 4.878602 5.739970 4.914659 6.512260 36 H 6.020830 5.792183 4.341072 6.411268 6.495006 37 H 6.910530 4.658437 5.957326 5.393467 7.551776 38 H 3.706799 5.654386 5.090500 5.583099 3.187842 39 H 4.603464 7.258911 3.369686 7.386755 4.193890 40 H 4.714046 8.513580 2.161184 9.971235 6.017771 41 H 5.591606 9.418325 2.143918 9.810269 5.318355 42 H 1.080340 6.927812 4.875593 8.203959 3.149902 43 H 7.620460 1.079855 9.811902 2.943066 8.517485 44 H 3.134654 8.551714 5.900663 8.601811 1.080361 45 H 9.176159 2.746003 11.343092 2.161946 9.653890 46 H 7.212896 4.024200 8.803134 2.146125 6.907934 47 H 10.888787 5.076793 13.182742 3.404427 10.992123 48 H 9.315876 5.884825 11.089150 3.404744 8.698480 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146847 8.074009 7.525289 8.390099 33 H 5.748083 4.815055 6.820963 6.052691 6.952421 34 H 7.012026 6.349774 8.218316 7.659197 8.504264 35 H 6.209179 4.755834 7.159619 5.936211 7.043508 36 H 7.668920 6.417779 8.736822 7.655996 8.732622 37 H 6.493916 5.651902 7.607648 6.898542 7.785593 38 H 6.942345 5.169724 7.782327 6.244742 7.480575 39 H 8.779731 6.966956 9.660051 8.039450 9.332361 40 H 11.148912 10.203333 12.378840 11.530657 12.554990 41 H 11.191979 9.446568 12.120316 10.521575 11.816813 42 H 9.260710 8.437893 10.372128 9.642153 10.546249 43 H 2.930859 4.299477 4.259553 5.300442 5.284324 44 H 9.807610 8.157130 10.517459 8.991315 10.145434 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266322 3.314915 0.000000 34 H 9.868299 2.595272 1.778606 0.000000 35 H 8.292817 3.058508 4.276905 4.727830 0.000000 36 H 10.020024 2.493837 4.742107 4.532869 1.776047 37 H 9.104505 2.475472 4.896663 4.856705 1.774496 38 H 8.646927 4.034885 2.568277 3.478296 3.477093 39 H 10.482656 4.300067 4.508512 4.619368 3.513626 40 H 13.914147 4.513229 6.141342 4.679412 6.470429 41 H 12.962106 5.791049 6.572834 6.161494 5.545235 42 H 11.825861 4.755025 3.634097 2.541519 6.740121 43 H 6.624517 5.157611 4.669501 5.284465 5.936722 44 H 11.129595 6.907435 4.773921 5.187480 7.119730 45 H 4.583949 6.830183 6.005079 7.066080 6.642533 46 H 4.598456 5.585190 4.269281 5.814625 3.952158 47 H 2.675067 8.948874 7.736494 9.076947 8.160380 48 H 2.675714 8.056727 6.502853 8.162334 6.180752 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813245 0.000000 39 H 3.139705 4.681564 2.399552 0.000000 40 H 4.982722 6.188863 6.023466 4.948185 0.000000 41 H 4.513188 6.280433 4.739078 2.495003 4.297512 42 H 6.247161 7.042446 4.523535 5.259557 4.309770 43 H 6.831118 5.625391 6.642788 8.316922 9.352778 44 H 7.182425 8.308150 3.712034 4.569576 6.816168 45 H 7.950380 6.657798 7.495616 9.291918 11.200516 46 H 5.623798 5.094762 4.210709 5.939508 9.435440 47 H 9.705763 8.494670 8.828910 10.721152 13.289278 48 H 7.925037 7.345154 6.299356 8.004456 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461530 7.598385 0.000000 44 H 5.549805 4.165655 9.358822 0.000000 45 H 11.635817 9.355298 2.296794 10.330663 0.000000 46 H 8.422882 7.817741 4.765062 7.319342 4.294303 47 H 13.173611 11.225865 4.717125 11.489976 2.455646 48 H 10.456959 10.003155 6.316391 8.897146 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627753 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4186531512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765201927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -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 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2313 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3435 459. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000521 -0.000003062 -0.000001883 2 9 0.000000305 -0.000001982 -0.000000288 3 9 -0.000000072 0.000001662 0.000000296 4 8 -0.000000188 0.000001330 0.000000715 5 7 0.000000280 -0.000001079 0.000002831 6 7 0.000000066 -0.000000372 -0.000001430 7 7 -0.000000073 0.000000665 0.000003495 8 7 0.000000379 -0.000000896 0.000004888 9 7 -0.000000396 0.000001803 -0.000000215 10 6 -0.000000012 0.000000161 -0.000000144 11 6 -0.000000057 -0.000000345 -0.000001559 12 6 0.000000297 -0.000001222 0.000001401 13 6 -0.000000016 0.000000640 0.000000078 14 6 -0.000000163 0.000001048 -0.000002689 15 6 0.000000168 -0.000000967 -0.000001660 16 6 -0.000000130 -0.000000435 -0.000000195 17 6 -0.000000238 0.000001950 0.000000483 18 6 0.000000110 -0.000001330 -0.000001499 19 6 0.000000231 -0.000000127 0.000000089 20 6 -0.000000335 0.000002369 0.000000495 21 6 -0.000000054 -0.000001108 0.000003556 22 6 0.000000368 -0.000002837 -0.000001817 23 6 -0.000000481 0.000001350 0.000000049 24 6 0.000000133 -0.000000630 -0.000001223 25 6 -0.000000143 0.000000554 0.000004691 26 6 0.000000205 -0.000001572 -0.000001614 27 6 -0.000000131 0.000000825 -0.000000638 28 6 0.000000087 -0.000000930 -0.000001196 29 6 -0.000000436 0.000001435 -0.000000475 30 6 -0.000000215 0.000000602 -0.000000682 31 6 0.000000180 0.000001255 -0.000000645 32 1 0.000000134 -0.000001186 -0.000001896 33 1 0.000000279 -0.000001280 0.000001428 34 1 0.000000320 -0.000002219 0.000000876 35 1 -0.000000311 0.000001884 -0.000002379 36 1 -0.000000243 0.000001505 -0.000002675 37 1 -0.000000138 0.000000611 -0.000003858 38 1 -0.000000322 0.000001536 0.000001580 39 1 -0.000000437 0.000002820 0.000000569 40 1 0.000000108 -0.000001016 -0.000000294 41 1 -0.000000532 0.000003554 0.000000657 42 1 0.000000520 -0.000002557 0.000003134 43 1 0.000000532 -0.000003732 -0.000001948 44 1 -0.000000116 0.000001379 0.000005643 45 1 0.000000379 -0.000002596 -0.000002161 46 1 -0.000000225 0.000001434 -0.000000333 47 1 0.000000243 -0.000001492 -0.000001663 48 1 -0.000000381 0.000002603 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000089 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= -1.32D-11 DEPred=-1.54D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.91314780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00001 0.00001 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 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-0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000033 0.000004 NO Predicted change in Energy=-5.093760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707144 2.595513 2 9 0 -3.549914 -0.986187 1.770210 3 9 0 -6.992728 -0.953900 -1.394688 4 8 0 -0.814899 0.232479 -1.269221 5 7 0 -2.113593 2.018080 0.699680 6 7 0 1.554229 -1.055092 0.250578 7 7 0 -1.845305 2.724889 -0.422791 8 7 0 -3.653245 3.571431 0.626098 9 7 0 8.627936 0.999043 -1.668078 10 6 0 -1.513026 -0.224058 -0.137170 11 6 0 -0.879506 -1.583710 0.285854 12 6 0 -1.361772 0.816088 1.000586 13 6 0 -2.998511 -0.432727 -0.467578 14 6 0 -0.817894 -2.562557 -0.891203 15 6 0 0.487904 -1.412407 0.896632 16 6 0 -3.943219 -0.798677 0.489567 17 6 0 -3.470725 -0.253408 -1.767734 18 6 0 2.656779 -0.986638 1.076196 19 6 0 -5.286721 -0.979827 0.211887 20 6 0 -4.810242 -0.424966 -2.099542 21 6 0 -3.197484 2.528917 1.301389 22 6 0 2.414569 -1.304216 2.384050 23 6 0 -5.696302 -0.785225 -1.097862 24 6 0 3.951395 -0.574444 0.500170 25 6 0 -2.795527 3.643938 -0.420660 26 6 0 5.149790 -0.724814 1.208855 27 6 0 3.986529 -0.017661 -0.784020 28 6 0 6.354422 -0.319817 0.656990 29 6 0 5.185953 0.388818 -1.347097 30 6 0 6.375603 0.240353 -0.625630 31 6 0 7.621245 0.659725 -1.202529 32 1 0 -1.532495 -2.000849 1.057455 33 1 0 -0.306843 1.078878 1.099828 34 1 0 -1.726871 0.428186 1.950450 35 1 0 -0.157120 -2.177660 -1.668633 36 1 0 -1.813191 -2.713645 -1.315804 37 1 0 -0.436486 -3.528710 -0.552633 38 1 0 -1.008388 1.180244 -1.368705 39 1 0 -2.756850 0.021702 -2.534272 40 1 0 -5.984109 -1.260523 0.990671 41 1 0 -5.164501 -0.283358 -3.113229 42 1 0 -3.605898 2.119110 2.213743 43 1 0 3.099175 -1.311079 3.219128 44 1 0 -2.864408 4.390470 -1.198558 45 1 0 5.150994 -1.172875 2.196298 46 1 0 3.059624 0.093910 -1.333924 47 1 0 7.278035 -0.440927 1.211338 48 1 0 5.205153 0.821656 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447092 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602037 4.266568 6.291964 0.000000 5 N 5.072402 3.497810 6.084818 2.958303 0.000000 6 N 2.560201 5.326003 8.704460 3.095222 4.806142 7 N 5.961620 4.635411 6.401097 2.826710 1.353329 8 N 7.156749 4.700165 5.976148 4.774625 2.188342 9 N 9.349087 12.808708 15.744646 9.482291 11.046501 10 C 3.851485 2.892724 5.669317 1.406182 2.467425 11 C 2.835115 3.113106 6.371215 2.391856 3.829768 12 C 3.662319 2.937428 6.370076 2.406594 1.449333 13 C 5.013321 2.370245 4.133392 2.419357 2.855176 14 C 3.921582 4.126984 6.400770 2.820484 5.019162 15 C 1.745602 4.153165 7.837106 3.015604 4.309852 16 C 5.232683 1.352736 3.588039 3.734033 3.365382 17 C 6.249052 3.613902 3.610313 2.745543 3.617955 18 C 2.534771 6.245374 9.960890 4.363459 5.650358 19 C 6.540184 2.333433 2.343548 4.864212 4.392509 20 C 7.396998 4.108330 2.353686 4.133331 4.590864 21 C 5.939780 3.563701 5.814011 4.190272 1.340831 22 C 1.715963 6.004415 10.143906 5.112464 5.863362 23 C 7.495020 3.587925 1.340626 4.989307 4.891368 24 C 3.982237 7.619198 11.113429 5.147759 6.598869 25 C 7.097425 5.177555 6.301217 4.034972 2.088925 26 C 4.707195 8.721714 12.420615 6.529532 7.780712 27 C 4.968483 8.016241 11.036012 4.832360 6.599781 28 C 6.081089 9.988953 13.518797 7.444091 8.784923 29 C 6.286965 9.376760 12.252569 6.003394 7.754171 30 C 6.760402 10.283985 13.443585 7.219252 8.774008 31 C 8.191661 11.676516 14.704045 8.447220 10.011524 32 H 2.776258 2.368025 6.076452 3.303955 4.076454 33 H 3.337250 3.902745 7.419963 2.566497 2.075226 34 H 3.340730 2.314395 6.389786 3.352056 2.059549 35 H 4.386971 4.975571 6.949689 2.530014 5.200090 36 H 4.788838 3.940025 5.470881 3.111013 5.151858 37 H 3.828917 4.642570 7.093872 3.847497 5.928563 38 H 5.213385 4.583183 6.353548 0.972417 2.490314 39 H 6.455396 4.491477 4.493675 2.327220 3.854576 40 H 6.946838 2.570651 2.607925 5.835829 5.080827 41 H 8.349677 5.191227 2.597195 4.752419 5.398419 42 H 5.817852 3.137312 5.825357 4.845626 2.128278 43 H 2.453020 6.812878 11.102315 6.152059 6.678613 44 H 8.044409 6.179964 6.756018 4.636203 3.129739 45 H 4.441315 8.713335 12.665431 7.041075 8.074422 46 H 4.896157 7.381616 10.106997 3.877540 5.882190 47 H 6.782587 10.856064 14.515826 8.491303 9.721687 48 H 7.107836 9.839723 12.362690 6.143005 8.014998 6 7 8 9 10 6 N 0.000000 7 N 5.128208 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687285 12.755699 0.000000 10 C 3.201409 2.981322 4.423670 10.328542 0.000000 11 C 2.490732 4.472021 5.863862 10.043899 1.558509 12 C 3.544980 2.429677 3.603194 10.341639 1.548958 13 C 4.650863 3.361908 4.202152 11.775629 1.536026 14 C 3.033658 5.406669 6.925838 10.124832 2.553498 15 C 1.296962 4.929702 6.485441 8.868650 2.546496 16 C 5.508611 4.201090 4.381845 12.881039 2.574650 17 C 5.474161 3.649810 4.515876 12.163723 2.547976 18 C 1.379111 6.024214 7.797114 6.865034 4.409202 19 C 6.841474 5.096184 4.853222 14.179841 3.864428 20 C 6.813708 4.639390 4.973826 13.520303 3.842252 21 C 6.043848 2.199906 1.323091 12.288157 3.533514 22 C 2.313861 6.500659 7.980019 7.767283 4.790542 23 C 7.379792 5.254218 5.111416 14.446196 4.328699 24 C 2.457585 6.733438 8.662256 5.389545 5.512610 25 C 6.438309 1.321959 1.355227 11.791821 4.084919 26 C 3.735698 7.968317 9.812786 4.831762 6.815839 27 C 2.839496 6.454639 8.557813 4.833002 5.541311 28 C 4.873156 8.813154 10.737605 3.509159 7.908009 29 C 4.222187 7.466603 9.599685 3.510363 6.834901 30 C 5.068685 8.590541 10.641462 2.595248 7.917370 31 C 6.469993 9.720518 11.787114 1.159870 9.238560 32 H 3.327667 4.962014 5.977789 10.939024 2.141143 33 H 2.956120 2.719299 4.199482 9.354035 2.163951 34 H 3.981871 3.304715 3.917245 10.983700 2.197569 35 H 2.805752 5.332643 7.109200 9.341769 2.828501 36 H 4.067415 5.511457 6.830737 11.087168 2.770797 37 H 3.275191 6.411640 7.883460 10.193553 3.500324 38 H 3.766406 1.995272 4.085619 9.642676 1.934787 39 H 5.244071 3.549153 4.836532 11.459444 2.711751 40 H 7.577366 5.917016 5.377138 15.022864 4.726189 41 H 7.553284 5.225425 5.579055 13.927108 4.711020 42 H 6.368398 3.227688 2.152230 12.883702 3.923945 43 H 3.356289 7.348503 8.726848 7.732312 5.806785 44 H 7.160901 2.101082 2.149991 11.991506 4.924089 45 H 4.091017 8.426173 10.123665 5.633804 7.124219 46 H 2.469224 5.640084 7.810087 5.651285 4.737347 47 H 5.836284 9.794289 11.659092 3.490957 8.896531 48 H 4.854567 7.550506 9.738334 3.492779 7.147277 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528628 0.000000 14 C 1.532123 3.910231 3.077454 0.000000 15 C 1.507383 2.897981 3.869875 2.494856 0.000000 16 C 3.169245 3.087470 1.393743 3.845186 4.491905 17 C 3.563894 3.640755 1.394828 3.624636 4.910485 18 C 3.672389 4.405029 5.888324 4.292730 2.217553 19 C 4.449011 4.387777 2.448857 4.867470 5.831149 20 C 4.741676 4.800308 2.438388 4.687027 6.166234 21 C 4.828876 2.528657 3.455455 6.032663 5.411095 22 C 3.915542 4.546472 6.180025 4.770694 2.436423 23 C 5.074818 5.075022 2.792775 5.196199 6.528075 24 C 4.939853 5.514865 7.018391 5.351133 3.585406 25 C 5.612362 3.474526 4.081984 6.530928 6.171126 26 C 6.159711 6.694639 8.324095 6.587928 4.722653 27 C 5.222588 5.699498 7.004513 5.437873 4.124353 28 C 7.352882 7.806919 9.420974 7.672607 5.972203 29 C 6.583858 6.968994 8.272481 6.705568 5.509120 30 C 7.536220 7.927359 9.399576 7.724845 6.301896 31 C 8.916897 9.250555 10.701067 9.038755 7.719117 32 H 1.093512 2.822678 2.633238 2.150219 2.110483 33 H 2.842512 1.091687 3.462194 4.181558 2.622863 34 H 2.745294 1.089039 2.864455 4.224426 3.066520 35 H 2.166711 4.187892 3.544126 1.090489 2.753589 36 H 2.171135 4.245993 2.706854 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726463 38 H 3.223914 2.423021 2.715565 3.777943 3.753995 39 H 3.748984 3.882334 2.129819 3.624586 4.935200 40 H 5.163158 5.067387 3.424257 5.650356 6.474478 41 H 5.621910 5.709028 3.422468 5.387499 7.021639 42 H 4.986066 2.864563 3.751037 6.271496 5.564675 43 H 4.950588 5.417269 7.179490 5.814159 3.496139 44 H 6.467932 4.457619 4.880117 7.254466 7.021481 45 H 6.339204 6.913886 8.605724 6.862325 4.846743 46 H 4.577645 5.051754 6.142385 4.721013 3.722649 47 H 8.289025 8.733313 10.412791 8.629372 6.866491 48 H 7.050413 7.368147 8.507800 7.059137 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794988 0.000000 19 C 1.383807 2.782881 7.990386 0.000000 20 C 2.755881 1.390624 8.133707 2.424378 0.000000 21 C 3.505432 4.151567 6.832440 4.226490 4.784637 22 C 6.653277 7.278612 1.367481 8.008332 8.548308 23 C 2.365040 2.384272 8.633716 1.386027 1.385010 24 C 7.897804 7.767516 1.475717 9.251499 9.140411 25 C 4.677877 4.178493 7.308245 5.290120 4.840837 26 C 9.121712 9.132118 2.510230 10.487123 10.499411 27 C 8.069257 7.525550 2.483456 9.376074 8.903913 28 C 10.310128 10.120138 3.780602 11.668331 11.500402 29 C 9.387506 8.690654 3.763104 10.676167 10.057452 30 C 10.430787 9.924635 4.269821 11.755853 11.302132 31 C 11.778241 11.143835 5.705176 13.088327 12.510918 32 H 2.753054 3.846035 4.310335 3.981418 4.815980 33 H 4.137735 4.473035 3.612474 5.461308 5.725217 34 H 2.924306 4.162990 4.688543 4.204478 5.161151 35 H 4.570992 3.833086 4.107389 5.593208 4.990908 36 H 3.385777 3.000738 5.355823 4.171975 3.851572 37 H 4.564694 4.627167 4.322441 5.532275 5.581746 38 H 3.997816 2.877096 4.909823 5.046614 4.191052 39 H 3.350239 1.082998 6.584801 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900466 3.399471 1.083103 42 H 3.405884 4.636731 7.082429 4.054134 5.150456 43 H 7.570228 8.315710 2.212043 8.914958 9.572477 44 H 5.562450 4.717752 8.035627 6.057809 5.271287 45 H 9.260543 9.533782 2.740515 10.626432 10.873814 46 H 7.291203 6.553951 2.671806 8.555929 7.924026 47 H 11.250132 11.155531 4.655327 12.615959 12.533500 48 H 9.712329 8.760996 4.630357 10.947198 10.095565 21 22 23 24 25 21 C 0.000000 22 C 6.881875 0.000000 23 C 4.794167 8.841905 0.000000 24 C 7.834492 2.538387 9.781421 0.000000 25 C 2.090525 7.713347 5.337657 8.010220 0.000000 26 C 8.959482 3.032858 11.088837 1.400356 9.212458 27 C 7.902154 3.763370 9.718275 1.400137 7.715933 28 C 9.988466 4.412961 12.186717 2.421563 10.029668 29 C 9.048565 4.946554 10.948241 2.421653 8.669378 30 C 10.029702 5.208998 12.124591 2.794299 9.784479 31 C 11.260923 6.620430 13.396116 4.229676 10.863977 32 H 4.832233 4.221902 4.843597 5.693702 5.970234 33 H 3.240223 3.838548 6.111546 4.607131 3.883936 34 H 2.645194 4.510072 5.149850 5.945695 4.135849 35 H 6.341665 4.878599 5.739965 4.914661 6.512267 36 H 6.020833 5.792181 4.341066 6.411271 6.495008 37 H 6.910524 4.658432 5.957319 5.393476 7.551779 38 H 3.706812 5.654409 5.090478 5.583106 3.187858 39 H 4.603540 7.258893 3.369686 7.386730 4.193977 40 H 4.713988 8.513589 2.161183 9.971235 6.017694 41 H 5.591681 9.418308 2.143918 9.810247 5.318422 42 H 1.080340 6.927784 4.875621 8.203916 3.149902 43 H 7.620446 1.079855 9.811898 2.943067 8.517497 44 H 3.134654 8.551733 5.900643 8.601815 1.080361 45 H 9.176122 2.746002 11.343086 2.161946 9.653878 46 H 7.212873 4.024200 8.803116 2.146125 6.907933 47 H 10.888737 5.076793 13.182730 3.404427 10.992097 48 H 9.315837 5.884827 11.089129 3.404744 8.698460 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385965 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804713 6.146844 8.074013 7.525286 8.390100 33 H 5.748047 4.815011 6.820917 6.052639 6.952368 34 H 7.011979 6.349728 8.218263 7.659146 8.504209 35 H 6.209186 4.755834 7.159628 5.936213 7.043515 36 H 7.668928 6.417778 8.736831 7.655996 8.732628 37 H 6.493932 5.651908 7.607668 6.898553 7.785610 38 H 6.942350 5.169723 7.782326 6.244733 7.480567 39 H 8.779707 6.966929 9.660024 8.039421 9.332332 40 H 11.148915 10.203326 12.378837 11.530645 12.554981 41 H 11.191957 9.446542 12.120292 10.521547 11.816786 42 H 9.260658 8.437851 10.372069 9.642103 10.546191 43 H 2.930858 4.299479 4.259552 5.300444 5.284325 44 H 9.807607 8.157132 10.517447 8.991307 10.145419 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266265 3.314926 0.000000 34 H 9.868241 2.595272 1.778606 0.000000 35 H 8.292826 3.058509 4.276895 4.727823 0.000000 36 H 10.020032 2.493838 4.742108 4.532876 1.776046 37 H 9.104526 2.475475 4.896662 4.856701 1.774496 38 H 8.646915 4.034885 2.568286 3.478304 3.477087 39 H 10.482628 4.300031 4.508530 4.619396 3.513563 40 H 13.914135 4.513249 6.141340 4.679422 6.470460 41 H 12.962079 5.791015 6.572851 6.161529 5.545188 42 H 11.825797 4.755004 3.634096 2.541513 6.740115 43 H 6.624518 5.157613 4.669506 5.284440 5.936718 44 H 11.129574 6.907427 4.773925 5.187479 7.119741 45 H 4.583949 6.830192 6.005050 7.066037 6.642542 46 H 4.598456 5.585183 4.269240 5.814584 3.952151 47 H 2.675067 8.948881 7.736448 9.076893 8.160392 48 H 2.675715 8.056722 6.502799 8.162283 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976541 4.813241 0.000000 39 H 3.139631 4.681497 2.399560 0.000000 40 H 4.982765 6.188908 6.023437 4.948185 0.000000 41 H 4.513127 6.280373 4.739069 2.495002 4.297511 42 H 6.247161 7.042434 4.523545 5.259625 4.309723 43 H 6.831115 5.625386 6.642814 8.316908 9.352787 44 H 7.182427 8.308155 3.712049 4.569665 6.816083 45 H 7.950391 6.657817 7.495626 9.291895 11.200524 46 H 5.623790 5.094760 4.210707 5.939480 9.435430 47 H 9.705775 8.494694 8.828909 10.721126 13.289277 48 H 7.925035 7.345163 6.299342 8.004427 11.858919 41 42 43 44 45 41 H 0.000000 42 H 6.047952 0.000000 43 H 10.461515 7.598355 0.000000 44 H 5.549870 4.165655 9.358843 0.000000 45 H 11.635797 9.355246 2.296790 10.330660 0.000000 46 H 8.422855 7.817708 4.765065 7.319352 4.294304 47 H 13.173588 11.225801 4.717124 11.489959 2.455646 48 H 10.456930 10.003107 6.316394 8.897137 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199742243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778411976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000006 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000308 -0.000003033 -0.000002143 2 9 0.000000297 -0.000001936 -0.000000554 3 9 -0.000000581 0.000001699 0.000000152 4 8 -0.000000163 0.000001700 0.000000236 5 7 -0.000000034 -0.000000558 0.000002733 6 7 -0.000000040 -0.000000325 -0.000001227 7 7 0.000000204 0.000000353 0.000003432 8 7 0.000000046 -0.000000394 0.000004768 9 7 -0.000000189 0.000001713 -0.000000326 10 6 -0.000000029 0.000000147 0.000000553 11 6 0.000000196 -0.000000326 -0.000001535 12 6 0.000000099 -0.000001202 0.000001009 13 6 -0.000000205 0.000000454 0.000000348 14 6 -0.000000213 0.000000927 -0.000002650 15 6 0.000000134 -0.000001080 -0.000001545 16 6 0.000000401 -0.000000693 0.000000057 17 6 -0.000000524 0.000002147 0.000000172 18 6 0.000000287 -0.000001265 -0.000001548 19 6 -0.000000420 -0.000000208 -0.000000457 20 6 -0.000000449 0.000002475 0.000000445 21 6 0.000000593 -0.000001775 0.000003542 22 6 0.000000464 -0.000002655 -0.000001779 23 6 0.000000367 0.000001234 0.000000509 24 6 0.000000053 -0.000000740 -0.000001290 25 6 -0.000000034 0.000000260 0.000004943 26 6 0.000000161 -0.000001369 -0.000001672 27 6 -0.000000185 0.000000743 -0.000000522 28 6 0.000000122 -0.000000842 -0.000001566 29 6 0.000000019 0.000001475 -0.000000221 30 6 -0.000000025 0.000000567 -0.000000780 31 6 -0.000000439 0.000001257 -0.000000370 32 1 0.000000197 -0.000001291 -0.000001918 33 1 0.000000106 -0.000001249 0.000001316 34 1 0.000000390 -0.000002268 0.000000940 35 1 -0.000000340 0.000001866 -0.000002308 36 1 -0.000000306 0.000001494 -0.000002681 37 1 -0.000000153 0.000000604 -0.000003844 38 1 -0.000000031 0.000001606 0.000001700 39 1 -0.000000442 0.000002985 0.000000698 40 1 0.000000268 -0.000001114 -0.000000248 41 1 -0.000000553 0.000003640 0.000000745 42 1 0.000000285 -0.000002452 0.000003213 43 1 0.000000585 -0.000003769 -0.000001929 44 1 -0.000000160 0.000001384 0.000005595 45 1 0.000000374 -0.000002657 -0.000002137 46 1 -0.000000229 0.000001483 -0.000000312 47 1 0.000000199 -0.000001560 -0.000001704 48 1 -0.000000410 0.000002551 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005595 RMS 0.000001553 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 0.000000103 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= 3.37D-11 DEPred=-5.09D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.76747169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Quartic linear search produced a step of -0.71738. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00001 1.92161 A15 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18377 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 0.00000 0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 0.00000 3.13048 D88 0.00401 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92760 0.00000 0.00001 0.00003 0.00004 -2.92756 D90 0.21568 0.00000 0.00001 0.00003 0.00004 0.21572 D91 0.22893 0.00000 0.00001 0.00003 0.00004 0.22896 D92 -2.91098 0.00000 0.00001 0.00003 0.00004 -2.91095 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02467 -0.00000 -0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 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 0.000030 0.000004 NO Predicted change in Energy=-4.558320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707119 2.595523 2 9 0 -3.549906 -0.986259 1.770202 3 9 0 -6.992735 -0.953905 -1.394680 4 8 0 -0.814903 0.232473 -1.269216 5 7 0 -2.113601 2.018081 0.699667 6 7 0 1.554231 -1.055089 0.250582 7 7 0 -1.845285 2.724888 -0.422799 8 7 0 -3.653239 3.571443 0.626054 9 7 0 8.627941 0.999028 -1.668086 10 6 0 -1.513031 -0.224064 -0.137165 11 6 0 -0.879503 -1.583711 0.285864 12 6 0 -1.361790 0.816086 1.000589 13 6 0 -2.998515 -0.432738 -0.467575 14 6 0 -0.817890 -2.562561 -0.891190 15 6 0 0.487906 -1.412398 0.896639 16 6 0 -3.943216 -0.798720 0.489565 17 6 0 -3.470737 -0.253382 -1.767723 18 6 0 2.656780 -0.986626 1.076200 19 6 0 -5.286719 -0.979871 0.211886 20 6 0 -4.810254 -0.424939 -2.099529 21 6 0 -3.197498 2.528927 1.301354 22 6 0 2.414571 -1.304191 2.384057 23 6 0 -5.696307 -0.785233 -1.097855 24 6 0 3.951397 -0.574438 0.500170 25 6 0 -2.795500 3.643943 -0.420688 26 6 0 5.149797 -0.724843 1.208841 27 6 0 3.986527 -0.017627 -0.784007 28 6 0 6.354429 -0.319851 0.656973 29 6 0 5.185952 0.388849 -1.347086 30 6 0 6.375607 0.240349 -0.625634 31 6 0 7.621249 0.659716 -1.202535 32 1 0 -1.532488 -2.000851 1.057468 33 1 0 -0.306862 1.078873 1.099849 34 1 0 -1.726908 0.428188 1.950448 35 1 0 -0.157115 -2.177666 -1.668620 36 1 0 -1.813187 -2.713652 -1.315790 37 1 0 -0.436482 -3.528713 -0.552616 38 1 0 -1.008372 1.180245 -1.368688 39 1 0 -2.756867 0.021755 -2.534256 40 1 0 -5.984101 -1.260593 0.990666 41 1 0 -5.164521 -0.283301 -3.113209 42 1 0 -3.605934 2.119124 2.213702 43 1 0 3.099177 -1.311044 3.219135 44 1 0 -2.864361 4.390475 -1.198588 45 1 0 5.151003 -1.172928 2.196273 46 1 0 3.059618 0.093970 -1.333900 47 1 0 7.278046 -0.440989 1.211309 48 1 0 5.205149 0.821709 -2.340808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602031 4.266569 6.291966 0.000000 5 N 5.072398 3.497868 6.084813 2.958295 0.000000 6 N 2.560201 5.325992 8.704467 3.095222 4.806146 7 N 5.961602 4.635472 6.401118 2.826701 1.353329 8 N 7.156752 4.700256 5.976151 4.774612 2.188342 9 N 9.349086 12.808713 15.744656 9.482299 11.046512 10 C 3.851482 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113078 6.371223 2.391855 3.829770 12 C 3.662316 2.937448 6.370065 2.406596 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855178 14 C 3.921584 4.126941 6.400780 2.820484 5.019161 15 C 1.745602 4.153147 7.837113 3.015600 4.309852 16 C 5.232676 1.352736 3.588040 3.734034 3.365413 17 C 6.249062 3.613902 3.610313 2.745545 3.617924 18 C 2.534771 6.245366 9.960897 4.363458 5.650361 19 C 6.540180 2.333433 2.343548 4.864215 4.392531 20 C 7.397008 4.108330 2.353686 4.133333 4.590837 21 C 5.939790 3.563782 5.813995 4.190261 1.340830 22 C 1.715963 6.004405 10.143912 5.112460 5.863361 23 C 7.495024 3.587924 1.340626 4.989309 4.891364 24 C 3.982236 7.619194 11.113436 5.147761 6.598875 25 C 7.097414 5.177634 6.301241 4.034958 2.088925 26 C 4.707195 8.721713 12.420622 6.529538 7.780735 27 C 4.968481 8.016237 11.036019 4.832360 6.599769 28 C 6.081089 9.988955 13.518805 7.444098 8.784946 29 C 6.286964 9.376759 12.252578 6.003397 7.754164 30 C 6.760402 10.283987 13.443594 7.219258 8.774018 31 C 8.191660 11.676519 14.704055 8.447227 10.011535 32 H 2.776256 2.367987 6.076464 3.303956 4.076461 33 H 3.337227 3.902752 7.419956 2.566508 2.075226 34 H 3.340746 2.314405 6.389757 3.352058 2.059550 35 H 4.386971 4.975538 6.949699 2.530016 5.200088 36 H 4.788841 3.939978 5.470891 3.111012 5.151855 37 H 3.828924 4.642517 7.093882 3.847498 5.928563 38 H 5.213361 4.583204 6.353571 0.972417 2.490299 39 H 6.455409 4.491476 4.493675 2.327220 3.854525 40 H 6.946829 2.570650 2.607926 5.835831 5.080862 41 H 8.349691 5.191227 2.597194 4.752421 5.398379 42 H 5.817877 3.137394 5.825320 4.845619 2.128279 43 H 2.453021 6.812870 11.102321 6.152053 6.678611 44 H 8.044392 6.180045 6.756058 4.636188 3.129739 45 H 4.441316 8.713334 12.665436 7.041079 8.074456 46 H 4.896155 7.381609 10.107004 3.877536 5.882159 47 H 6.782587 10.856068 14.515834 8.491312 9.721719 48 H 7.107834 9.839722 12.362699 6.143007 8.014979 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611705 10.687272 12.755696 0.000000 10 C 3.201413 2.981324 4.423671 10.328552 0.000000 11 C 2.490732 4.472019 5.863869 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341664 1.548958 13 C 4.650867 3.361926 4.202161 11.775638 1.536027 14 C 3.033657 5.406667 6.925839 10.124831 2.553497 15 C 1.296962 4.929689 6.485444 8.868650 2.546496 16 C 5.508608 4.201135 4.381900 12.881046 2.574649 17 C 5.474174 3.649795 4.515835 12.163735 2.547977 18 C 1.379111 6.024195 7.797113 6.865034 4.409205 19 C 6.841473 5.096228 4.853273 14.179848 3.864428 20 C 6.813720 4.639383 4.973787 13.520315 3.842252 21 C 6.043858 2.199906 1.323092 12.288172 3.533514 22 C 2.313861 6.500638 7.980019 7.767281 4.790542 23 C 7.379797 5.254239 5.111421 14.446205 4.328699 24 C 2.457585 6.733420 8.662255 5.389545 5.512616 25 C 6.438297 1.321959 1.355227 11.791801 4.084922 26 C 3.735695 7.968316 9.812806 4.831762 6.815848 27 C 2.839501 6.454602 8.557788 4.833002 5.541314 28 C 4.873154 8.813152 10.737623 3.509160 7.908019 29 C 4.222191 7.466571 9.599661 3.510363 6.834907 30 C 5.068686 8.590526 10.641460 2.595248 7.917379 31 C 6.469993 9.720504 11.787111 1.159870 9.238569 32 H 3.327667 4.962020 5.977807 10.939024 2.141145 33 H 2.956132 2.719295 4.199479 9.354066 2.163953 34 H 3.981899 3.304716 3.917248 10.983739 2.197567 35 H 2.805749 5.332637 7.109197 9.341767 2.828503 36 H 4.067414 5.511458 6.830737 11.087166 2.770794 37 H 3.275192 6.411638 7.883464 10.193550 3.500323 38 H 3.766388 1.995257 4.085603 9.642666 1.934790 39 H 5.244090 3.549106 4.836458 11.459457 2.711752 40 H 7.577361 5.917072 5.377214 15.022870 4.726189 41 H 7.553302 5.225402 5.578988 13.927122 4.711021 42 H 6.368420 3.227688 2.152230 12.883733 3.923945 43 H 3.356289 7.348478 8.726848 7.732308 5.806784 44 H 7.160881 2.101082 2.149991 11.991470 4.924091 45 H 4.091011 8.426182 10.123701 5.633805 7.124228 46 H 2.469233 5.640027 7.810038 5.651285 4.737346 47 H 5.836281 9.794297 11.659122 3.490958 8.896543 48 H 4.854572 7.550461 9.738293 3.492778 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169233 3.087476 1.393743 3.845164 4.491898 17 C 3.563914 3.640738 1.394828 3.624668 4.910498 18 C 3.672389 4.405042 5.888327 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831146 20 C 4.741694 4.800290 2.438388 4.687056 6.166247 21 C 4.828883 2.528658 3.455454 6.032664 5.411104 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074825 5.075011 2.792774 5.196207 6.528081 24 C 4.939854 5.514882 7.018396 5.351132 3.585406 25 C 5.612363 3.474526 4.082002 6.530927 6.171118 26 C 6.159707 6.694668 8.324102 6.587915 4.722650 27 C 5.222594 5.699504 7.004517 5.437885 4.124355 28 C 7.352880 7.806949 9.420983 7.672595 5.972202 29 C 6.583864 6.969005 8.272487 6.705578 5.509122 30 C 7.536222 7.927381 9.399584 7.724844 6.301897 31 C 8.916899 9.250578 10.701076 9.038754 7.719118 32 H 1.093512 2.822677 2.633243 2.150218 2.110482 33 H 2.842506 1.091687 3.462193 4.181558 2.622858 34 H 2.745300 1.089040 2.864439 4.224429 3.066540 35 H 2.166711 4.187896 3.544127 1.090488 2.753588 36 H 2.171135 4.245989 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726467 38 H 3.223910 2.423012 2.715582 3.777947 3.753978 39 H 3.749012 3.882310 2.129819 3.624637 4.935220 40 H 5.163145 5.067391 3.424257 5.650331 6.474470 41 H 5.621934 5.709006 3.422469 5.387541 7.021657 42 H 4.986078 2.864566 3.751027 6.271501 5.564695 43 H 4.950588 5.417273 7.179492 5.814162 3.496140 44 H 6.467933 4.457618 4.880140 7.254464 7.021468 45 H 6.339196 6.913921 8.605731 6.862302 4.846738 46 H 4.577655 5.051746 6.142387 4.721040 3.722654 47 H 8.289021 8.733350 10.412801 8.629354 6.866488 48 H 7.050421 7.368151 8.507805 7.059155 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505472 4.151522 6.832451 4.226517 4.784591 22 C 6.653274 7.278621 1.367481 8.008332 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251501 9.140422 25 C 4.677934 4.178467 7.308229 5.290177 4.840820 26 C 9.121715 9.132130 2.510230 10.487126 10.499422 27 C 8.069257 7.525560 2.483456 9.376077 8.903924 28 C 10.310133 10.120151 3.780601 11.668336 11.500413 29 C 9.387508 8.690665 3.763104 10.676171 10.057463 30 C 10.430792 9.924647 4.269821 11.755859 11.302144 31 C 11.778247 11.143847 5.705175 13.088334 12.510929 32 H 2.753042 3.846057 4.310333 3.981414 4.816003 33 H 4.137737 4.473027 3.612482 5.461308 5.725208 34 H 2.924295 4.162964 4.688574 4.204460 5.161121 35 H 4.570975 3.833116 4.107387 5.593197 4.990936 36 H 3.385749 3.000773 5.355823 4.171956 3.851606 37 H 4.564667 4.627200 4.322443 5.532256 5.581778 38 H 3.997839 2.877109 4.909801 5.046640 4.191068 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405910 4.636680 7.082457 4.054143 5.150398 43 H 7.570226 8.315718 2.212042 8.914958 9.572485 44 H 5.562511 4.717734 8.035601 6.057877 5.271281 45 H 9.260545 9.533793 2.740514 10.626434 10.873824 46 H 7.291201 6.553960 2.671806 8.555930 7.924036 47 H 11.250138 11.155544 4.655327 12.615965 12.533512 48 H 9.712331 8.761007 4.630356 10.947202 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794154 8.841910 0.000000 24 C 7.834505 2.538386 9.781427 0.000000 25 C 2.090525 7.713331 5.337681 8.010202 0.000000 26 C 8.959515 3.032860 11.088844 1.400356 9.212459 27 C 7.902145 3.763366 9.718282 1.400137 7.715892 28 C 9.988498 4.412961 12.186725 2.421563 10.029667 29 C 9.048559 4.946551 10.948249 2.421653 8.669339 30 C 10.029716 5.208997 12.124600 2.794299 9.784460 31 C 11.260938 6.620429 13.396125 4.229676 10.863958 32 H 4.832249 4.221901 4.843608 5.693701 5.970247 33 H 3.240222 3.838539 6.111539 4.607149 3.883933 34 H 2.645196 4.510099 5.149823 5.945730 4.135850 35 H 6.341664 4.878599 5.739973 4.914658 6.512261 36 H 6.020830 5.792183 4.341073 6.411269 6.495010 37 H 6.910529 4.658438 5.957326 5.393475 7.551779 38 H 3.706797 5.654383 5.090500 5.583086 3.187842 39 H 4.603474 7.258905 3.369686 7.386744 4.193913 40 H 4.714037 8.513584 2.161183 9.971234 6.017771 41 H 5.591616 9.418321 2.143918 9.810261 5.318380 42 H 1.080340 6.927813 4.875588 8.203945 3.149902 43 H 7.620458 1.079855 9.811902 2.943065 8.517478 44 H 3.134654 8.551707 5.900680 8.601785 1.080361 45 H 9.176169 2.746007 11.343092 2.161946 9.653893 46 H 7.212842 4.024195 8.803122 2.146125 6.907871 47 H 10.888780 5.076795 13.182738 3.404427 10.992107 48 H 9.315816 5.884822 11.089136 3.404744 8.698406 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804707 6.146848 8.074009 7.525290 8.390099 33 H 5.748078 4.815020 6.820951 6.052655 6.952395 34 H 7.012027 6.349750 8.218311 7.659171 8.504247 35 H 6.209170 4.755847 7.159614 5.936224 7.043513 36 H 7.668915 6.417789 8.736820 7.656006 8.732627 37 H 6.493914 5.651926 7.607652 6.898567 7.785609 38 H 6.942338 5.169697 7.782315 6.244712 7.480553 39 H 8.779722 6.966942 9.660039 8.039435 9.332347 40 H 11.148915 10.203325 12.378839 11.530647 12.554984 41 H 11.191971 9.446557 12.120306 10.521562 11.816801 42 H 9.260708 8.437857 10.372118 9.642112 10.546221 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807595 8.157077 10.517432 8.991252 10.145385 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266294 3.314914 0.000000 34 H 9.868280 2.595273 1.778606 0.000000 35 H 8.292824 3.058508 4.276903 4.727830 0.000000 36 H 10.020031 2.493838 4.742106 4.532870 1.776047 37 H 9.104524 2.475472 4.896661 4.856705 1.774496 38 H 8.646902 4.034885 2.568280 3.478296 3.477091 39 H 10.482642 4.300061 4.508519 4.619369 3.513615 40 H 13.914139 4.513236 6.141340 4.679407 6.470439 41 H 12.962094 5.791044 6.572839 6.161495 5.545229 42 H 11.825827 4.755024 3.634098 2.541517 6.740118 43 H 6.624514 5.157612 4.669495 5.284467 5.936719 44 H 11.129538 6.907440 4.773921 5.187480 7.119732 45 H 4.583950 6.830182 6.005085 7.066092 6.642516 46 H 4.598456 5.585191 4.269234 5.814591 3.952183 47 H 2.675067 8.948874 7.736487 9.076948 8.160372 48 H 2.675714 8.056729 6.502809 8.162300 6.180774 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139688 4.681550 2.399559 0.000000 40 H 4.982735 6.188874 6.023464 4.948185 0.000000 41 H 4.513176 6.280421 4.739081 2.495003 4.297512 42 H 6.247158 7.042443 4.523531 5.259560 4.309754 43 H 6.831118 5.625393 6.642785 8.316917 9.352783 44 H 7.182431 8.308153 3.712036 4.569603 6.816170 45 H 7.950368 6.657784 7.495616 9.291909 11.200523 46 H 5.623815 5.094797 4.210671 5.939493 9.435428 47 H 9.705758 8.494669 8.828902 10.721141 13.289280 48 H 7.925053 7.345189 6.299318 8.004439 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047877 0.000000 43 H 10.461526 7.598386 0.000000 44 H 5.549836 4.165655 9.358813 0.000000 45 H 11.635809 9.355312 2.296804 10.330663 0.000000 46 H 8.422870 7.817692 4.765055 7.319276 4.294303 47 H 13.173602 11.225863 4.717128 11.489955 2.455647 48 H 10.456945 10.003101 6.316385 8.897064 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191603022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770273350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.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 -0.000003 -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 5.55D-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 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000471 -0.000002982 -0.000002006 2 9 0.000000343 -0.000002070 -0.000000385 3 9 -0.000000224 0.000001659 0.000000258 4 8 -0.000000135 0.000001536 0.000000661 5 7 0.000000164 -0.000000671 0.000002714 6 7 -0.000000019 -0.000000202 -0.000001379 7 7 -0.000000059 0.000000433 0.000003572 8 7 0.000000085 -0.000000740 0.000004933 9 7 -0.000000218 0.000001744 -0.000000295 10 6 -0.000000048 0.000000105 0.000000055 11 6 -0.000000010 -0.000000358 -0.000001636 12 6 0.000000150 -0.000001235 0.000001349 13 6 -0.000000044 0.000000702 0.000000131 14 6 -0.000000194 0.000000996 -0.000002665 15 6 0.000000143 -0.000001193 -0.000001520 16 6 0.000000004 -0.000000379 -0.000000106 17 6 -0.000000218 0.000001857 0.000000428 18 6 0.000000227 -0.000001350 -0.000001484 19 6 0.000000091 -0.000000252 -0.000000055 20 6 -0.000000417 0.000002479 0.000000477 21 6 0.000000223 -0.000001474 0.000003558 22 6 0.000000374 -0.000002802 -0.000001812 23 6 -0.000000243 0.000001325 0.000000146 24 6 0.000000092 -0.000000633 -0.000001215 25 6 0.000000165 0.000000433 0.000004687 26 6 0.000000243 -0.000001485 -0.000001619 27 6 -0.000000101 0.000000830 -0.000000652 28 6 0.000000125 -0.000000801 -0.000001531 29 6 -0.000000079 0.000001433 -0.000000323 30 6 -0.000000041 0.000000606 -0.000000783 31 6 -0.000000465 0.000001164 -0.000000347 32 1 0.000000142 -0.000001170 -0.000001918 33 1 0.000000190 -0.000001231 0.000001332 34 1 0.000000417 -0.000002249 0.000000933 35 1 -0.000000337 0.000001878 -0.000002356 36 1 -0.000000270 0.000001486 -0.000002683 37 1 -0.000000130 0.000000609 -0.000003854 38 1 -0.000000277 0.000001534 0.000001548 39 1 -0.000000487 0.000002932 0.000000599 40 1 0.000000147 -0.000001072 -0.000000293 41 1 -0.000000531 0.000003617 0.000000686 42 1 0.000000451 -0.000002499 0.000003147 43 1 0.000000558 -0.000003761 -0.000001925 44 1 -0.000000162 0.000001396 0.000005609 45 1 0.000000372 -0.000002607 -0.000002119 46 1 -0.000000243 0.000001441 -0.000000347 47 1 0.000000188 -0.000001521 -0.000001661 48 1 -0.000000412 0.000002540 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000036 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= -6.55D-11 DEPred=-4.56D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.88326582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.07555. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 0.00000 -0.00000 2.18376 A39 2.08227 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1.92109 A58 2.11121 -0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 -0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 -0.00000 0.00000 0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 -0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84002 -0.00000 -0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75445 -0.00000 -0.00000 -0.00000 -0.00000 -0.75445 D7 1.35950 -0.00000 -0.00000 -0.00000 -0.00000 1.35950 D8 3.03700 -0.00000 -0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02913 D11 1.05638 -0.00000 0.00000 0.00000 0.00000 1.05639 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D14 -2.22666 -0.00000 -0.00000 -0.00000 -0.00000 -2.22666 D15 -0.16274 -0.00000 -0.00000 -0.00000 -0.00000 -0.16274 D16 -0.01651 -0.00000 -0.00000 0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 -0.00000 0.00000 0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02845 D19 0.11916 0.00000 0.00000 0.00000 0.00000 0.11917 D20 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 -0.00000 0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 -0.00000 -0.00000 -0.91639 D31 1.25402 -0.00000 0.00000 -0.00000 -0.00000 1.25402 D32 -2.98332 -0.00000 0.00000 -0.00000 -0.00000 -2.98333 D33 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D34 -0.81662 0.00000 0.00000 -0.00000 0.00000 -0.81662 D35 1.22922 -0.00000 0.00000 -0.00000 -0.00000 1.22922 D36 1.17953 0.00000 0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 0.00000 0.00000 -0.00000 -0.00000 -0.88740 D39 1.23225 -0.00000 0.00000 0.00000 0.00000 1.23225 D40 -0.85181 0.00000 0.00000 0.00000 0.00000 -0.85181 D41 -2.95878 0.00000 0.00000 0.00000 0.00000 -2.95878 D42 -2.99639 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97059 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06737 0.00000 0.00000 -0.00000 0.00000 -3.06737 D49 0.06871 0.00000 0.00000 -0.00000 0.00000 0.06872 D50 1.15333 -0.00000 0.00000 -0.00000 0.00000 1.15333 D51 -1.99378 0.00000 0.00000 -0.00000 0.00000 -1.99378 D52 -0.96530 -0.00000 0.00000 -0.00000 0.00000 -0.96530 D53 2.17078 0.00000 0.00000 -0.00000 0.00000 2.17078 D54 1.11844 0.00000 -0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 0.00000 -0.00000 -0.00000 -0.00000 -0.98364 D56 -3.07193 0.00000 -0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07128 -0.00000 -0.00000 -0.00000 -0.00000 -1.07128 D58 3.10982 -0.00000 -0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 -0.00000 -0.00000 1.02152 D60 -3.12366 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 -0.00000 -0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 D64 -1.22046 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0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 -0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 -0.00000 0.00000 -0.00000 0.00402 D89 -2.92756 -0.00000 -0.00000 -0.00000 -0.00001 -2.92757 D90 0.21572 -0.00000 -0.00000 -0.00001 -0.00001 0.21571 D91 0.22896 -0.00000 -0.00000 -0.00001 -0.00001 0.22896 D92 -2.91095 -0.00000 -0.00000 -0.00001 -0.00001 -2.91095 D93 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 -0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.401818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707120 2.595521 2 9 0 -3.549903 -0.986259 1.770201 3 9 0 -6.992734 -0.953906 -1.394680 4 8 0 -0.814902 0.232479 -1.269216 5 7 0 -2.113603 2.018081 0.699670 6 7 0 1.554232 -1.055086 0.250581 7 7 0 -1.845293 2.724887 -0.422798 8 7 0 -3.653247 3.571438 0.626060 9 7 0 8.627945 0.999018 -1.668087 10 6 0 -1.513031 -0.224061 -0.137166 11 6 0 -0.879502 -1.583709 0.285861 12 6 0 -1.361789 0.816087 1.000590 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817889 -2.562558 -0.891193 15 6 0 0.487907 -1.412397 0.896638 16 6 0 -3.943214 -0.798719 0.489565 17 6 0 -3.470736 -0.253380 -1.767723 18 6 0 2.656781 -0.986625 1.076200 19 6 0 -5.286717 -0.979872 0.211886 20 6 0 -4.810254 -0.424936 -2.099529 21 6 0 -3.197501 2.528924 1.301360 22 6 0 2.414571 -1.304191 2.384056 23 6 0 -5.696306 -0.785233 -1.097855 24 6 0 3.951398 -0.574437 0.500171 25 6 0 -2.795511 3.643939 -0.420685 26 6 0 5.149796 -0.724835 1.208845 27 6 0 3.986530 -0.017635 -0.784010 28 6 0 6.354429 -0.319846 0.656978 29 6 0 5.185956 0.388838 -1.347089 30 6 0 6.375609 0.240345 -0.625633 31 6 0 7.621253 0.659708 -1.202535 32 1 0 -1.532488 -2.000850 1.057465 33 1 0 -0.306862 1.078877 1.099846 34 1 0 -1.726903 0.428188 1.950449 35 1 0 -0.157116 -2.177662 -1.668624 36 1 0 -1.813186 -2.713649 -1.315793 37 1 0 -0.436480 -3.528709 -0.552620 38 1 0 -1.008374 1.180249 -1.368688 39 1 0 -2.756868 0.021759 -2.534257 40 1 0 -5.984098 -1.260595 0.990666 41 1 0 -5.164521 -0.283298 -3.113209 42 1 0 -3.605932 2.119122 2.213709 43 1 0 3.099177 -1.311046 3.219134 44 1 0 -2.864377 4.390470 -1.198586 45 1 0 5.151001 -1.172913 2.196280 46 1 0 3.059623 0.093957 -1.333907 47 1 0 7.278045 -0.440978 1.211316 48 1 0 5.205155 0.821691 -2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602031 4.266568 6.291967 0.000000 5 N 5.072398 3.497865 6.084811 2.958295 0.000000 6 N 2.560201 5.325990 8.704466 3.095222 4.806147 7 N 5.961604 4.635466 6.401111 2.826699 1.353329 8 N 7.156751 4.700250 5.976145 4.774612 2.188342 9 N 9.349086 12.808713 15.744658 9.482301 11.046520 10 C 3.851482 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113077 6.371222 2.391856 3.829769 12 C 3.662315 2.937448 6.370065 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921584 4.126940 6.400778 2.820486 5.019161 15 C 1.745602 4.153145 7.837112 3.015601 4.309853 16 C 5.232674 1.352736 3.588040 3.734034 3.365410 17 C 6.249061 3.613902 3.610313 2.745546 3.617924 18 C 2.534771 6.245363 9.960896 4.363458 5.650363 19 C 6.540178 2.333433 2.343548 4.864215 4.392529 20 C 7.397007 4.108330 2.353686 4.133334 4.590836 21 C 5.939788 3.563778 5.813994 4.190262 1.340830 22 C 1.715963 6.004402 10.143910 5.112460 5.863362 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619192 11.113436 5.147762 6.598878 25 C 7.097415 5.177628 6.301232 4.034957 2.088925 26 C 4.707195 8.721710 12.420622 6.529538 7.780734 27 C 4.968482 8.016237 11.036021 4.832363 6.599778 28 C 6.081088 9.988953 13.518805 7.444098 8.784947 29 C 6.286964 9.376760 12.252580 6.003400 7.754174 30 C 6.760402 10.283986 13.443595 7.219260 8.774024 31 C 8.191660 11.676519 14.704056 8.447229 10.011542 32 H 2.776255 2.367984 6.076462 3.303956 4.076459 33 H 3.337231 3.902753 7.419956 2.566505 2.075225 34 H 3.340743 2.314407 6.389761 3.352057 2.059550 35 H 4.386973 4.975536 6.949697 2.530017 5.200088 36 H 4.788840 3.939976 5.470889 3.111014 5.151855 37 H 3.828923 4.642516 7.093880 3.847499 5.928563 38 H 5.213363 4.583203 6.353570 0.972417 2.490300 39 H 6.455410 4.491477 4.493675 2.327222 3.854526 40 H 6.946826 2.570650 2.607926 5.835831 5.080860 41 H 8.349691 5.191227 2.597194 4.752422 5.398378 42 H 5.817873 3.137392 5.825323 4.845620 2.128279 43 H 2.453021 6.812867 11.102319 6.152054 6.678612 44 H 8.044394 6.180037 6.756045 4.636187 3.129739 45 H 4.441315 8.713330 12.665436 7.041079 8.074451 46 H 4.896156 7.381611 10.107007 3.877540 5.882172 47 H 6.782587 10.856065 14.515834 8.491312 9.721718 48 H 7.107835 9.839724 12.362702 6.143011 8.014993 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975926 2.255094 0.000000 9 N 7.611705 10.687285 12.755709 0.000000 10 C 3.201413 2.981321 4.423670 10.328554 0.000000 11 C 2.490732 4.472018 5.863867 10.043901 1.558509 12 C 3.544993 2.429676 3.603195 10.341667 1.548958 13 C 4.650867 3.361920 4.202157 11.775640 1.536027 14 C 3.033658 5.406665 6.925837 10.124829 2.553497 15 C 1.296962 4.929691 6.485444 8.868650 2.546496 16 C 5.508607 4.201128 4.381893 12.881046 2.574649 17 C 5.474175 3.649789 4.515832 12.163738 2.547977 18 C 1.379111 6.024200 7.797116 6.865033 4.409205 19 C 6.841472 5.096221 4.853266 14.179849 3.864428 20 C 6.813720 4.639376 4.973783 13.520317 3.842253 21 C 6.043858 2.199907 1.323091 12.288181 3.533514 22 C 2.313861 6.500641 7.980020 7.767281 4.790542 23 C 7.379797 5.254232 5.111415 14.446207 4.328699 24 C 2.457585 6.733427 8.662260 5.389545 5.512616 25 C 6.438299 1.321959 1.355227 11.791818 4.084919 26 C 3.735695 7.968319 9.812806 4.831762 6.815848 27 C 2.839500 6.454615 8.557800 4.833001 5.541317 28 C 4.873155 8.813158 10.737627 3.509159 7.908019 29 C 4.222190 7.466585 9.599675 3.510362 6.834909 30 C 5.068685 8.590536 10.641469 2.595248 7.917380 31 C 6.469993 9.720516 11.787123 1.159870 9.238571 32 H 3.327667 4.962017 5.977802 10.939023 2.141144 33 H 2.956132 2.719295 4.199480 9.354069 2.163952 34 H 3.981896 3.304716 3.917248 10.983739 2.197568 35 H 2.805751 5.332636 7.109195 9.341766 2.828502 36 H 4.067415 5.511456 6.830735 11.087165 2.770795 37 H 3.275192 6.411636 7.883462 10.193546 3.500324 38 H 3.766391 1.995256 4.085603 9.642672 1.934790 39 H 5.244092 3.549103 4.836457 11.459461 2.711753 40 H 7.577360 5.917065 5.377207 15.022870 4.726188 41 H 7.553302 5.225396 5.578985 13.927125 4.711021 42 H 6.368418 3.227688 2.152230 12.883738 3.923946 43 H 3.356289 7.348483 8.726850 7.732309 5.806784 44 H 7.160884 2.101082 2.149991 11.991490 4.924088 45 H 4.091012 8.426182 10.123697 5.633805 7.124227 46 H 2.469231 5.640045 7.810055 5.651285 4.737350 47 H 5.836281 9.794301 11.659123 3.490957 8.896542 48 H 4.854571 7.550480 9.738313 3.492778 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845163 4.491897 17 C 3.563913 3.640738 1.394828 3.624667 4.910498 18 C 3.672389 4.405041 5.888327 4.292730 2.217553 19 C 4.449004 4.387777 2.448857 4.867454 5.831145 20 C 4.741693 4.800291 2.438388 4.687055 6.166247 21 C 4.828882 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546477 6.180026 4.770696 2.436423 23 C 5.074824 5.075011 2.792775 5.196205 6.528080 24 C 4.939854 5.514883 7.018397 5.351132 3.585406 25 C 5.612361 3.474526 4.081995 6.530924 6.171119 26 C 6.159708 6.694666 8.324102 6.587917 4.722651 27 C 5.222594 5.699509 7.004519 5.437883 4.124355 28 C 7.352880 7.806948 9.420983 7.672597 5.972202 29 C 6.583863 6.969010 8.272490 6.705575 5.509122 30 C 7.536222 7.927383 9.399585 7.724843 6.301897 31 C 8.916898 9.250581 10.701077 9.038753 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181559 2.622860 34 H 2.745299 1.089040 2.864442 4.224429 3.066538 35 H 2.166711 4.187896 3.544126 1.090488 2.753589 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726466 38 H 3.223911 2.423013 2.715581 3.777948 3.753981 39 H 3.749012 3.882312 2.129819 3.624637 4.935221 40 H 5.163144 5.067391 3.424257 5.650329 6.474468 41 H 5.621933 5.709007 3.422469 5.387540 7.021657 42 H 4.986077 2.864565 3.751029 6.271501 5.564694 43 H 4.950588 5.417273 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880131 7.254461 7.021469 45 H 6.339198 6.913916 8.605730 6.862307 4.846739 46 H 4.577654 5.051755 6.142390 4.721035 3.722654 47 H 8.289022 8.733347 10.412801 8.629357 6.866488 48 H 7.050420 7.368159 8.507808 7.059150 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794999 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505468 4.151523 6.832452 4.226515 4.784591 22 C 6.653272 7.278620 1.367481 8.008330 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767528 1.475717 9.251500 9.140423 25 C 4.677926 4.178461 7.308233 5.290169 4.840812 26 C 9.121714 9.132131 2.510230 10.487125 10.499423 27 C 8.069259 7.525563 2.483456 9.376078 8.903926 28 C 10.310132 10.120152 3.780601 11.668335 11.500415 29 C 9.387510 8.690668 3.763104 10.676173 10.057466 30 C 10.430793 9.924649 4.269821 11.755859 11.302146 31 C 11.778247 11.143850 5.705175 13.088334 12.510932 32 H 2.753040 3.846056 4.310333 3.981412 4.816001 33 H 4.137737 4.473026 3.612483 5.461308 5.725207 34 H 2.924298 4.162967 4.688570 4.204463 5.161124 35 H 4.570974 3.833114 4.107389 5.593195 4.990934 36 H 3.385748 3.000773 5.355824 4.171954 3.851605 37 H 4.564667 4.627199 4.322443 5.532255 5.581777 38 H 3.997837 2.877107 4.909805 5.046638 4.191067 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405910 4.636684 7.082455 4.054145 5.150402 43 H 7.570225 8.315718 2.212043 8.914956 9.572485 44 H 5.562502 4.717725 8.035607 6.057866 5.271269 45 H 9.260543 9.533794 2.740514 10.626432 10.873825 46 H 7.291203 6.553963 2.671806 8.555932 7.924039 47 H 11.250136 11.155544 4.655327 12.615963 12.533512 48 H 9.712334 8.761010 4.630357 10.947205 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794153 8.841909 0.000000 24 C 7.834507 2.538386 9.781427 0.000000 25 C 2.090525 7.713334 5.337672 8.010209 0.000000 26 C 8.959513 3.032859 11.088844 1.400356 9.212462 27 C 7.902154 3.763367 9.718283 1.400137 7.715907 28 C 9.988498 4.412961 12.186725 2.421563 10.029674 29 C 9.048569 4.946552 10.948251 2.421653 8.669356 30 C 10.029722 5.208997 12.124601 2.794299 9.784472 31 C 11.260945 6.620429 13.396126 4.229676 10.863972 32 H 4.832246 4.221901 4.843606 5.693701 5.970242 33 H 3.240222 3.838542 6.111539 4.607150 3.883933 34 H 2.645197 4.510095 5.149826 5.945727 4.135850 35 H 6.341663 4.878601 5.739971 4.914660 6.512259 36 H 6.020829 5.792183 4.341072 6.411270 6.495006 37 H 6.910528 4.658437 5.957325 5.393474 7.551776 38 H 3.706798 5.654386 5.090499 5.583090 3.187842 39 H 4.603476 7.258907 3.369686 7.386747 4.193909 40 H 4.714034 8.513582 2.161183 9.971233 6.017762 41 H 5.591617 9.418321 2.143918 9.810262 5.318372 42 H 1.080340 6.927809 4.875592 8.203945 3.149902 43 H 7.620457 1.079855 9.811901 2.943066 8.517482 44 H 3.134654 8.551712 5.900667 8.601794 1.080361 45 H 9.176163 2.746006 11.343091 2.161946 9.653892 46 H 7.212856 4.024197 8.803124 2.146125 6.907890 47 H 10.888778 5.076794 13.182738 3.404427 10.992111 48 H 9.315831 5.884823 11.089139 3.404744 8.698427 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748076 4.815026 6.820950 6.052660 6.952398 34 H 7.012021 6.349752 8.218306 7.659173 8.504245 35 H 6.209175 4.755845 7.159618 5.936222 7.043514 36 H 7.668918 6.417788 8.736823 7.656005 8.732627 37 H 6.493917 5.651920 7.607653 6.898561 7.785606 38 H 6.942340 5.169705 7.782319 6.244720 7.480559 39 H 8.779724 6.966946 9.660042 8.039438 9.332350 40 H 11.148913 10.203326 12.378838 11.530648 12.554984 41 H 11.191972 9.446559 12.120308 10.521565 11.816803 42 H 9.260703 8.437863 10.372115 9.642119 10.546223 43 H 2.930861 4.299474 4.259553 5.300439 5.284322 44 H 9.807601 8.157095 10.517442 8.991272 10.145401 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266297 3.314916 0.000000 34 H 9.868279 2.595273 1.778606 0.000000 35 H 8.292824 3.058508 4.276903 4.727830 0.000000 36 H 10.020030 2.493838 4.742107 4.532871 1.776047 37 H 9.104520 2.475472 4.896662 4.856705 1.774496 38 H 8.646909 4.034885 2.568279 3.478297 3.477092 39 H 10.482645 4.300060 4.508518 4.619372 3.513614 40 H 13.914139 4.513233 6.141341 4.679411 6.470437 41 H 12.962096 5.791042 6.572838 6.161498 5.545227 42 H 11.825831 4.755022 3.634097 2.541518 6.740118 43 H 6.624515 5.157612 4.669498 5.284462 5.936720 44 H 11.129556 6.907435 4.773921 5.187480 7.119730 45 H 4.583949 6.830183 6.005081 7.066083 6.642523 46 H 4.598456 5.585190 4.269244 5.814597 3.952176 47 H 2.675067 8.948875 7.736485 9.076941 8.160377 48 H 2.675714 8.056728 6.502816 8.162305 6.180769 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139689 4.681550 2.399558 0.000000 40 H 4.982733 6.188873 6.023463 4.948185 0.000000 41 H 4.513176 6.280420 4.739080 2.495003 4.297512 42 H 6.247158 7.042443 4.523533 5.259564 4.309756 43 H 6.831118 5.625392 6.642788 8.316919 9.352780 44 H 7.182426 8.308150 3.712034 4.569596 6.816159 45 H 7.950373 6.657791 7.495617 9.291911 11.200520 46 H 5.623811 5.094787 4.210682 5.939497 9.435430 47 H 9.705761 8.494672 8.828904 10.721144 13.289278 48 H 7.925050 7.345179 6.299329 8.004443 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461526 7.598382 0.000000 44 H 5.549824 4.165655 9.358820 0.000000 45 H 11.635811 9.355302 2.296801 10.330665 0.000000 46 H 8.422872 7.817704 4.765058 7.319297 4.294304 47 H 13.173603 11.225857 4.717127 11.489963 2.455646 48 H 10.456948 10.003113 6.316387 8.897090 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193286960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771957166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 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 0.000000447 -0.000002985 -0.000001983 2 9 0.000000279 -0.000001981 -0.000000380 3 9 -0.000000243 0.000001678 0.000000248 4 8 -0.000000206 0.000001361 0.000000547 5 7 0.000000069 -0.000000751 0.000002848 6 7 0.000000058 -0.000000438 -0.000001447 7 7 -0.000000066 0.000000525 0.000003581 8 7 0.000000141 -0.000000703 0.000004917 9 7 -0.000000222 0.000001816 -0.000000294 10 6 0.000000016 0.000000135 0.000000060 11 6 0.000000022 -0.000000405 -0.000001593 12 6 0.000000228 -0.000001158 0.000001306 13 6 -0.000000085 0.000000579 0.000000068 14 6 -0.000000180 0.000001003 -0.000002680 15 6 0.000000100 -0.000000977 -0.000001554 16 6 0.000000081 -0.000000551 -0.000000138 17 6 -0.000000290 0.000002030 0.000000469 18 6 0.000000142 -0.000001226 -0.000001442 19 6 0.000000045 -0.000000163 -0.000000048 20 6 -0.000000342 0.000002412 0.000000462 21 6 0.000000256 -0.000001532 0.000003511 22 6 0.000000399 -0.000002853 -0.000001786 23 6 -0.000000232 0.000001313 0.000000184 24 6 0.000000104 -0.000000691 -0.000001244 25 6 0.000000088 0.000000526 0.000004684 26 6 0.000000252 -0.000001521 -0.000001601 27 6 -0.000000121 0.000000850 -0.000000694 28 6 0.000000134 -0.000000872 -0.000001527 29 6 -0.000000105 0.000001477 -0.000000267 30 6 -0.000000007 0.000000641 -0.000000795 31 6 -0.000000427 0.000001114 -0.000000370 32 1 0.000000147 -0.000001203 -0.000001915 33 1 0.000000235 -0.000001282 0.000001399 34 1 0.000000361 -0.000002224 0.000000888 35 1 -0.000000319 0.000001887 -0.000002360 36 1 -0.000000259 0.000001504 -0.000002668 37 1 -0.000000142 0.000000615 -0.000003849 38 1 -0.000000288 0.000001539 0.000001610 39 1 -0.000000411 0.000002916 0.000000619 40 1 0.000000154 -0.000001068 -0.000000283 41 1 -0.000000548 0.000003604 0.000000687 42 1 0.000000429 -0.000002500 0.000003119 43 1 0.000000555 -0.000003748 -0.000001948 44 1 -0.000000128 0.000001418 0.000005638 45 1 0.000000366 -0.000002665 -0.000002163 46 1 -0.000000258 0.000001502 -0.000000295 47 1 0.000000195 -0.000001571 -0.000001693 48 1 -0.000000426 0.000002622 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000066 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.46D-11 DEPred=-4.40D-12 R=-7.85D+00 Trust test=-7.85D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.39493957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 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2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-7.811882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707111 2.595541 2 9 0 -3.549910 -0.986239 1.770211 3 9 0 -6.992729 -0.953926 -1.394682 4 8 0 -0.814899 0.232457 -1.269214 5 7 0 -2.113597 2.018090 0.699645 6 7 0 1.554228 -1.055084 0.250594 7 7 0 -1.845262 2.724892 -0.422820 8 7 0 -3.653240 3.571445 0.625994 9 7 0 8.627929 0.999046 -1.668089 10 6 0 -1.513030 -0.224066 -0.137159 11 6 0 -0.879505 -1.583709 0.285887 12 6 0 -1.361790 0.816096 1.000584 13 6 0 -2.998513 -0.432743 -0.467570 14 6 0 -0.817895 -2.562576 -0.891154 15 6 0 0.487906 -1.412392 0.896657 16 6 0 -3.943216 -0.798714 0.489571 17 6 0 -3.470731 -0.253403 -1.767721 18 6 0 2.656781 -0.986623 1.076207 19 6 0 -5.286718 -0.979871 0.211891 20 6 0 -4.810247 -0.424964 -2.099530 21 6 0 -3.197509 2.528934 1.301308 22 6 0 2.414578 -1.304187 2.384066 23 6 0 -5.696303 -0.785249 -1.097854 24 6 0 3.951395 -0.574434 0.500173 25 6 0 -2.795481 3.643944 -0.420731 26 6 0 5.149811 -0.724951 1.208792 27 6 0 3.986505 -0.017508 -0.783955 28 6 0 6.354441 -0.319956 0.656923 29 6 0 5.185927 0.388974 -1.347034 30 6 0 6.375599 0.240361 -0.625633 31 6 0 7.621239 0.659731 -1.202536 32 1 0 -1.532490 -2.000838 1.057497 33 1 0 -0.306863 1.078882 1.099845 34 1 0 -1.726913 0.428209 1.950445 35 1 0 -0.157123 -2.177692 -1.668591 36 1 0 -1.813193 -2.713673 -1.315749 37 1 0 -0.436486 -3.528723 -0.552567 38 1 0 -1.008367 1.180228 -1.368697 39 1 0 -2.756859 0.021727 -2.534256 40 1 0 -5.984102 -1.260585 0.990672 41 1 0 -5.164511 -0.283338 -3.113212 42 1 0 -3.605960 2.119134 2.213649 43 1 0 3.099190 -1.311033 3.219139 44 1 0 -2.864329 4.390473 -1.198635 45 1 0 5.151030 -1.173133 2.196181 46 1 0 3.059582 0.094175 -1.333808 47 1 0 7.278072 -0.441183 1.211216 48 1 0 5.205109 0.821924 -2.340717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447088 0.000000 3 F 8.751843 4.676601 0.000000 4 O 4.602034 4.266569 6.291966 0.000000 5 N 5.072415 3.497871 6.084818 2.958294 0.000000 6 N 2.560201 5.325992 8.704461 3.095212 4.806140 7 N 5.961611 4.635483 6.401143 2.826705 1.353329 8 N 7.156774 4.700255 5.976145 4.774603 2.188342 9 N 9.349082 12.808709 15.744644 9.482287 11.046492 10 C 3.851489 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113077 6.371220 2.391855 3.829770 12 C 3.662331 2.937448 6.370066 2.406596 1.449333 13 C 5.013329 2.370245 4.133392 2.419358 2.855179 14 C 3.921578 4.126937 6.400771 2.820488 5.019162 15 C 1.745602 4.153150 7.837112 3.015598 4.309854 16 C 5.232687 1.352736 3.588039 3.734034 3.365416 17 C 6.249067 3.613902 3.610314 2.745544 3.617926 18 C 2.534771 6.245370 9.960894 4.363453 5.650363 19 C 6.540190 2.333433 2.343548 4.864214 4.392536 20 C 7.397014 4.108330 2.353686 4.133332 4.590841 21 C 5.939814 3.563775 5.813980 4.190252 1.340830 22 C 1.715963 6.004417 10.143917 5.112460 5.863375 23 C 7.495032 3.587925 1.340626 4.989308 4.891369 24 C 3.982235 7.619196 11.113430 5.147753 6.598870 25 C 7.097429 5.177643 6.301260 4.034955 2.088925 26 C 4.707197 8.721731 12.420619 6.529541 7.780784 27 C 4.968476 8.016218 11.036006 4.832332 6.599694 28 C 6.081089 9.988970 13.518800 7.444099 8.784984 29 C 6.286959 9.376741 12.252564 6.003372 7.754093 30 C 6.760398 10.283984 13.443584 7.219246 8.774003 31 C 8.191656 11.676516 14.704043 8.447215 10.011517 32 H 2.776256 2.367985 6.076464 3.303956 4.076460 33 H 3.337240 3.902751 7.419958 2.566510 2.075225 34 H 3.340768 2.314403 6.389756 3.352058 2.059550 35 H 4.386967 4.975533 6.949686 2.530018 5.200088 36 H 4.788835 3.939970 5.470880 3.111019 5.151857 37 H 3.828910 4.642514 7.093875 3.847500 5.928564 38 H 5.213369 4.583205 6.353572 0.972417 2.490298 39 H 6.455413 4.491476 4.493676 2.327219 3.854525 40 H 6.946841 2.570650 2.607926 5.835830 5.080868 41 H 8.349696 5.191227 2.597194 4.752420 5.398382 42 H 5.817908 3.137375 5.825286 4.845607 2.128278 43 H 2.453023 6.812886 11.102328 6.152054 6.678627 44 H 8.044404 6.180057 6.756088 4.636187 3.129739 45 H 4.441319 8.713365 12.665434 7.041090 8.074548 46 H 4.896147 7.381572 10.106987 3.877486 5.882020 47 H 6.782590 10.856092 14.515831 8.491319 9.721788 48 H 7.107827 9.839693 12.362681 6.142971 8.014866 6 7 8 9 10 6 N 0.000000 7 N 5.128180 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611705 10.687234 12.755672 0.000000 10 C 3.201408 2.981331 4.423665 10.328543 0.000000 11 C 2.490732 4.472023 5.863864 10.043901 1.558509 12 C 3.544991 2.429676 3.603195 10.341653 1.548958 13 C 4.650862 3.361941 4.202151 11.775628 1.536026 14 C 3.033659 5.406675 6.925831 10.124840 2.553498 15 C 1.296962 4.929687 6.485444 8.868649 2.546496 16 C 5.508605 4.201151 4.381894 12.881038 2.574649 17 C 5.474166 3.649815 4.515822 12.163722 2.547977 18 C 1.379111 6.024186 7.797118 6.865031 4.409203 19 C 6.841469 5.096248 4.853268 14.179840 3.864428 20 C 6.813713 4.639406 4.973775 13.520301 3.842252 21 C 6.043855 2.199906 1.323092 12.288159 3.533506 22 C 2.313862 6.500640 7.980039 7.767276 4.790547 23 C 7.379791 5.254262 5.111413 14.446193 4.328699 24 C 2.457585 6.733401 8.662252 5.389543 5.512612 25 C 6.438284 1.321959 1.355228 11.791763 4.084922 26 C 3.735686 7.968351 9.812868 4.831761 6.815858 27 C 2.839512 6.454508 8.557701 4.833001 5.541290 28 C 4.873147 8.813176 10.737674 3.509158 7.908026 29 C 4.222198 7.466479 9.599576 3.510362 6.834884 30 C 5.068685 8.590493 10.641443 2.595248 7.917371 31 C 6.469993 9.720468 11.787090 1.159870 9.238561 32 H 3.327667 4.962024 5.977802 10.939024 2.141145 33 H 2.956129 2.719288 4.199482 9.354055 2.163953 34 H 3.981901 3.304716 3.917249 10.983734 2.197567 35 H 2.805752 5.332644 7.109187 9.341778 2.828502 36 H 4.067416 5.511473 6.830728 11.087176 2.770796 37 H 3.275194 6.411644 7.883458 10.193562 3.500324 38 H 3.766379 1.995261 4.085593 9.642648 1.934790 39 H 5.244081 3.549123 4.836443 11.459442 2.711752 40 H 7.577359 5.917092 5.377214 15.022863 4.726189 41 H 7.553293 5.225425 5.578975 13.927106 4.711021 42 H 6.368421 3.227688 2.152230 12.883732 3.923932 43 H 3.356289 7.348480 8.726873 7.732297 5.806790 44 H 7.160865 2.101082 2.149991 11.991420 4.924095 45 H 4.090993 8.426260 10.123817 5.633806 7.124247 46 H 2.469254 5.639864 7.809880 5.651285 4.737302 47 H 5.836271 9.794351 11.659213 3.490956 8.896557 48 H 4.854585 7.550321 9.738152 3.492778 7.147249 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897988 3.869877 2.494856 0.000000 16 C 3.169232 3.087476 1.393743 3.845158 4.491900 17 C 3.563913 3.640738 1.394828 3.624664 4.910496 18 C 3.672388 4.405046 5.888326 4.292727 2.217552 19 C 4.449003 4.387778 2.448857 4.867447 5.831146 20 C 4.741692 4.800291 2.438388 4.687050 6.166245 21 C 4.828877 2.528658 3.455439 6.032655 5.411106 22 C 3.915542 4.546491 6.180032 4.770691 2.436423 23 C 5.074822 5.075012 2.792775 5.196199 6.528080 24 C 4.939853 5.514882 7.018392 5.351133 3.585405 25 C 5.612364 3.474526 4.082008 6.530929 6.171116 26 C 6.159697 6.694709 8.324107 6.587879 4.722643 27 C 5.222604 5.699450 7.004498 5.437934 4.124361 28 C 7.352872 7.806981 9.420985 7.672568 5.972196 29 C 6.583873 6.968956 8.272469 6.705621 5.509127 30 C 7.536221 7.927373 9.399576 7.724850 6.301896 31 C 8.916899 9.250568 10.701066 9.038762 7.719116 32 H 1.093512 2.822674 2.633244 2.150218 2.110483 33 H 2.842506 1.091687 3.462193 4.181560 2.622859 34 H 2.745300 1.089039 2.864438 4.224428 3.066546 35 H 2.166711 4.187898 3.544121 1.090488 2.753588 36 H 2.171135 4.245990 2.706849 1.092579 3.447191 37 H 2.163873 4.705945 4.019490 1.092498 2.726464 38 H 3.223911 2.423014 2.715582 3.777950 3.753977 39 H 3.749012 3.882310 2.129819 3.624636 4.935217 40 H 5.163143 5.067392 3.424257 5.650322 6.474471 41 H 5.621932 5.709007 3.422468 5.387536 7.021655 42 H 4.986068 2.864565 3.751001 6.271485 5.564700 43 H 4.950589 5.417288 7.179499 5.814157 3.496141 44 H 6.467935 4.457618 4.880151 7.254469 7.021465 45 H 6.339175 6.913994 8.605742 6.862233 4.846724 46 H 4.577675 5.051643 6.142355 4.721133 3.722666 47 H 8.289008 8.733403 10.412809 8.629307 6.866480 48 H 7.050436 7.368073 8.507778 7.059225 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794994 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133712 2.424378 0.000000 21 C 3.505458 4.151504 6.832461 4.226504 4.784573 22 C 6.653282 7.278622 1.367481 8.008339 8.548320 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897803 7.767519 1.475717 9.251498 9.140414 25 C 4.677944 4.178475 7.308224 5.290193 4.840833 26 C 9.121725 9.132126 2.510229 10.487132 10.499416 27 C 8.069240 7.525543 2.483456 9.376061 8.903910 28 C 10.310139 10.120145 3.780600 11.668339 11.500406 29 C 9.387491 8.690648 3.763103 10.676155 10.057448 30 C 10.430786 9.924635 4.269819 11.755852 11.302132 31 C 11.778240 11.143835 5.705173 13.088326 12.510916 32 H 2.753042 3.846058 4.310333 3.981414 4.816004 33 H 4.137737 4.473028 3.612486 5.461308 5.725210 34 H 2.924294 4.162963 4.688584 4.204459 5.161119 35 H 4.570968 3.833107 4.107386 5.593187 4.990925 36 H 3.385741 3.000773 5.355821 4.171945 3.851601 37 H 4.564664 4.627198 4.322438 5.532251 5.581774 38 H 3.997839 2.877108 4.909797 5.046640 4.191068 39 H 3.350238 1.082997 6.584809 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163362 8.900475 3.399471 1.083103 42 H 3.405881 4.636651 7.082474 4.054111 5.150365 43 H 7.570238 8.315721 2.212041 8.914969 9.572490 44 H 5.562527 4.717750 8.035591 6.057900 5.271304 45 H 9.260562 9.533791 2.740511 10.626445 10.873818 46 H 7.291169 6.553936 2.671805 8.555904 7.924018 47 H 11.250151 11.155541 4.655326 12.615974 12.533506 48 H 9.712305 8.760985 4.630356 10.947179 10.095557 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 4.794138 8.841915 0.000000 24 C 7.834509 2.538384 9.781422 0.000000 25 C 2.090525 7.713339 5.337697 8.010187 0.000000 26 C 8.959580 3.032867 11.088843 1.400356 9.212505 27 C 7.902071 3.763356 9.718268 1.400137 7.715794 28 C 9.988551 4.412964 12.186722 2.421562 10.029701 29 C 9.048489 4.946542 10.948234 2.421652 8.669241 30 C 10.029709 5.208992 12.124590 2.794297 9.784429 31 C 11.260927 6.620424 13.396114 4.229674 10.863922 32 H 4.832242 4.221902 4.843608 5.693701 5.970248 33 H 3.240227 3.838552 6.111541 4.607149 3.883930 34 H 2.645198 4.510119 5.149822 5.945735 4.135851 35 H 6.341654 4.878595 5.739961 4.914661 6.512260 36 H 6.020817 5.792178 4.341064 6.411271 6.495016 37 H 6.910521 4.658427 5.957320 5.393476 7.551780 38 H 3.706788 5.654387 5.090501 5.583077 3.187838 39 H 4.603456 7.258905 3.369687 7.386734 4.193916 40 H 4.714027 8.513594 2.161183 9.971233 6.017787 41 H 5.591597 9.418322 2.143918 9.810251 5.318393 42 H 1.080340 6.927846 4.875554 8.203958 3.149902 43 H 7.620488 1.079855 9.811910 2.943060 8.517487 44 H 3.134654 8.551710 5.900706 8.601763 1.080361 45 H 9.176284 2.746023 11.343092 2.161945 9.653988 46 H 7.212702 4.024180 8.803101 2.146125 6.907701 47 H 10.888870 5.076802 13.182738 3.404426 10.992178 48 H 9.315698 5.884810 11.089117 3.404743 8.698252 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454007 2.454574 1.435378 32 H 6.804698 6.146857 8.074002 7.525297 8.390099 33 H 5.748128 4.814954 6.820990 6.052598 6.952387 34 H 7.012073 6.349705 8.218348 7.659130 8.504244 35 H 6.209133 4.755905 7.159586 5.936275 7.043522 36 H 7.668882 6.417835 8.736794 7.656049 8.732634 37 H 6.493861 5.651992 7.607611 6.898627 7.785617 38 H 6.942356 5.169645 7.782328 6.244664 7.480537 39 H 8.779713 6.966925 9.660029 8.039417 9.332333 40 H 11.148924 10.203310 12.378846 11.530632 12.554978 41 H 11.191960 9.446544 12.120294 10.521547 11.816786 42 H 9.260782 8.437795 10.372182 9.642054 10.546224 43 H 2.930876 4.299453 4.259559 5.300418 5.284312 44 H 9.807635 8.156970 10.517459 8.991142 10.145344 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266284 3.314910 0.000000 34 H 9.868275 2.595270 1.778606 0.000000 35 H 8.292834 3.058508 4.276907 4.727831 0.000000 36 H 10.020039 2.493837 4.742109 4.532868 1.776047 37 H 9.104534 2.475473 4.896661 4.856705 1.774496 38 H 8.646885 4.034886 2.568284 3.478297 3.477093 39 H 10.482626 4.300062 4.508520 4.619368 3.513609 40 H 13.914133 4.513235 6.141341 4.679407 6.470429 41 H 12.962078 5.791045 6.572841 6.161494 5.545218 42 H 11.825827 4.755011 3.634106 2.541519 6.740103 43 H 6.624504 5.157615 4.669507 5.284489 5.936715 44 H 11.129492 6.907444 4.773916 5.187481 7.119734 45 H 4.583951 6.830163 6.005174 7.066172 6.642446 46 H 4.598456 5.585208 4.269106 5.814502 3.952297 47 H 2.675066 8.948863 7.736552 9.077007 8.160323 48 H 2.675714 8.056742 6.502718 8.162232 6.180857 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813245 0.000000 39 H 3.139694 4.681550 2.399558 0.000000 40 H 4.982722 6.188867 6.023465 4.948185 0.000000 41 H 4.513173 6.280418 4.739081 2.495003 4.297512 42 H 6.247134 7.042429 4.523521 5.259533 4.309726 43 H 6.831114 5.625382 6.642789 8.316917 9.352797 44 H 7.182443 8.308157 3.712033 4.569614 6.816194 45 H 7.950303 6.657683 7.495654 9.291901 11.200538 46 H 5.623902 5.094920 4.210574 5.939471 9.435402 47 H 9.705713 8.494600 8.828929 10.721133 13.289293 48 H 7.925123 7.345285 6.299245 8.004419 11.858898 41 42 43 44 45 41 H 0.000000 42 H 6.047843 0.000000 43 H 10.461529 7.598427 0.000000 44 H 5.549860 4.165655 9.358817 0.000000 45 H 11.635797 9.355437 2.296847 10.330753 0.000000 46 H 8.422856 7.817568 4.765029 7.319096 4.294303 47 H 13.173589 11.225963 4.717144 11.490020 2.455650 48 H 10.456930 10.002997 6.316360 8.896894 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833446 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194938005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773607967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2409 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000411 -0.000003062 -0.000002037 2 9 0.000000321 -0.000002004 -0.000000432 3 9 -0.000000306 0.000001664 0.000000223 4 8 -0.000000137 0.000001665 0.000000533 5 7 0.000000197 -0.000000883 0.000002668 6 7 0.000000120 -0.000000173 -0.000001280 7 7 0.000000060 0.000000418 0.000003404 8 7 0.000000249 -0.000000616 0.000004778 9 7 -0.000000297 0.000001715 -0.000000242 10 6 -0.000000088 0.000000091 0.000000171 11 6 -0.000000001 -0.000000225 -0.000001601 12 6 0.000000201 -0.000001241 0.000001267 13 6 -0.000000125 0.000000584 0.000000136 14 6 -0.000000219 0.000000974 -0.000002675 15 6 0.000000145 -0.000001164 -0.000001522 16 6 0.000000103 -0.000000559 -0.000000041 17 6 -0.000000297 0.000002047 0.000000403 18 6 0.000000257 -0.000001368 -0.000001460 19 6 -0.000000029 -0.000000186 -0.000000142 20 6 -0.000000440 0.000002445 0.000000472 21 6 0.000000302 -0.000001347 0.000003634 22 6 0.000000446 -0.000002748 -0.000001954 23 6 -0.000000090 0.000001343 0.000000184 24 6 -0.000000011 -0.000000678 -0.000001288 25 6 -0.000000138 0.000000375 0.000004898 26 6 0.000000149 -0.000001444 -0.000001666 27 6 -0.000000170 0.000000765 -0.000000557 28 6 0.000000075 -0.000000870 -0.000001257 29 6 -0.000000338 0.000001376 -0.000000385 30 6 -0.000000115 0.000000570 -0.000000702 31 6 0.000000006 0.000001336 -0.000000579 32 1 0.000000138 -0.000001200 -0.000001905 33 1 0.000000196 -0.000001235 0.000001329 34 1 0.000000380 -0.000002231 0.000000949 35 1 -0.000000313 0.000001902 -0.000002368 36 1 -0.000000285 0.000001496 -0.000002690 37 1 -0.000000131 0.000000614 -0.000003867 38 1 -0.000000117 0.000001524 0.000001671 39 1 -0.000000519 0.000002861 0.000000600 40 1 0.000000176 -0.000001070 -0.000000284 41 1 -0.000000539 0.000003612 0.000000695 42 1 0.000000383 -0.000002513 0.000003217 43 1 0.000000537 -0.000003767 -0.000001933 44 1 -0.000000176 0.000001316 0.000005630 45 1 0.000000376 -0.000002590 -0.000002104 46 1 -0.000000185 0.000001428 -0.000000329 47 1 0.000000227 -0.000001509 -0.000001660 48 1 -0.000000385 0.000002565 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000073 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -9.55D-12 DEPred=-7.81D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.04411968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56897 0.43103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.713334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707123 2.595529 2 9 0 -3.549904 -0.986234 1.770210 3 9 0 -6.992732 -0.953918 -1.394675 4 8 0 -0.814900 0.232466 -1.269218 5 7 0 -2.113597 2.018087 0.699652 6 7 0 1.554229 -1.055084 0.250588 7 7 0 -1.845282 2.724886 -0.422818 8 7 0 -3.653244 3.571441 0.626024 9 7 0 8.627936 0.999039 -1.668081 10 6 0 -1.513029 -0.224063 -0.137165 11 6 0 -0.879504 -1.583708 0.285873 12 6 0 -1.361785 0.816094 1.000582 13 6 0 -2.998513 -0.432738 -0.467573 14 6 0 -0.817893 -2.562568 -0.891173 15 6 0 0.487906 -1.412395 0.896647 16 6 0 -3.943214 -0.798709 0.489571 17 6 0 -3.470734 -0.253398 -1.767723 18 6 0 2.656781 -0.986627 1.076203 19 6 0 -5.286717 -0.979864 0.211893 20 6 0 -4.810251 -0.424958 -2.099528 21 6 0 -3.197499 2.528931 1.301333 22 6 0 2.414574 -1.304195 2.384060 23 6 0 -5.696305 -0.785241 -1.097851 24 6 0 3.951396 -0.574436 0.500173 25 6 0 -2.795502 3.643937 -0.420716 26 6 0 5.149804 -0.724907 1.208814 27 6 0 3.986515 -0.017556 -0.783975 28 6 0 6.354436 -0.319913 0.656948 29 6 0 5.185940 0.388923 -1.347052 30 6 0 6.375603 0.240356 -0.625629 31 6 0 7.621245 0.659725 -1.202530 32 1 0 -1.532491 -2.000841 1.057480 33 1 0 -0.306857 1.078883 1.099836 34 1 0 -1.726899 0.428203 1.950445 35 1 0 -0.157121 -2.177679 -1.668608 36 1 0 -1.813191 -2.713662 -1.315770 37 1 0 -0.436484 -3.528716 -0.552592 38 1 0 -1.008373 1.180236 -1.368700 39 1 0 -2.756864 0.021730 -2.534260 40 1 0 -5.984099 -1.260577 0.990676 41 1 0 -5.164517 -0.283332 -3.113210 42 1 0 -3.605935 2.119133 2.213682 43 1 0 3.099184 -1.311048 3.219135 44 1 0 -2.864365 4.390463 -1.198621 45 1 0 5.151017 -1.173050 2.196221 46 1 0 3.059599 0.094091 -1.333845 47 1 0 7.278060 -0.441103 1.211259 48 1 0 5.205129 0.821837 -2.340752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602037 4.266568 6.291967 0.000000 5 N 5.072413 3.497859 6.084815 2.958295 0.000000 6 N 2.560201 5.325990 8.704462 3.095217 4.806140 7 N 5.961616 4.635463 6.401121 2.826701 1.353329 8 N 7.156767 4.700238 5.976142 4.774609 2.188342 9 N 9.349083 12.808706 15.744652 9.482293 11.046500 10 C 3.851488 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371219 2.391856 3.829768 12 C 3.662329 2.937444 6.370068 2.406595 1.449333 13 C 5.013325 2.370245 4.133392 2.419359 2.855176 14 C 3.921578 4.126944 6.400773 2.820487 5.019161 15 C 1.745602 4.153147 7.837110 3.015601 4.309853 16 C 5.232681 1.352736 3.588039 3.734034 3.365408 17 C 6.249064 3.613902 3.610314 2.745546 3.617928 18 C 2.534771 6.245365 9.960893 4.363457 5.650363 19 C 6.540183 2.333433 2.343548 4.864215 4.392529 20 C 7.397009 4.108330 2.353686 4.133335 4.590842 21 C 5.939804 3.563765 5.813990 4.190258 1.340830 22 C 1.715963 6.004408 10.143912 5.112463 5.863372 23 C 7.495026 3.587925 1.340626 4.989310 4.891366 24 C 3.982235 7.619191 11.113433 5.147758 6.598872 25 C 7.097429 5.177621 6.301238 4.034956 2.088925 26 C 4.707196 8.721719 12.420619 6.529541 7.780763 27 C 4.968478 8.016222 11.036013 4.832345 6.599725 28 C 6.081088 9.988959 13.518802 7.444100 8.784968 29 C 6.286961 9.376745 12.252572 6.003383 7.754122 30 C 6.760399 10.283981 13.443590 7.219252 8.774008 31 C 8.191658 11.676513 14.704050 8.447221 10.011524 32 H 2.776256 2.367988 6.076458 3.303956 4.076458 33 H 3.337246 3.902751 7.419958 2.566505 2.075225 34 H 3.340756 2.314404 6.389764 3.352057 2.059551 35 H 4.386968 4.975539 6.949691 2.530017 5.200087 36 H 4.788835 3.939981 5.470884 3.111017 5.151856 37 H 3.828911 4.642522 7.093876 3.847499 5.928562 38 H 5.213373 4.583200 6.353569 0.972417 2.490301 39 H 6.455412 4.491476 4.493675 2.327223 3.854532 40 H 6.946832 2.570650 2.607926 5.835831 5.080858 41 H 8.349692 5.191227 2.597195 4.752423 5.398385 42 H 5.817890 3.137373 5.825313 4.845615 2.128278 43 H 2.453022 6.812875 11.102322 6.152057 6.678624 44 H 8.044408 6.180032 6.756054 4.636187 3.129739 45 H 4.441317 8.713347 12.665433 7.041087 8.074509 46 H 4.896151 7.381585 10.106997 3.877508 5.882077 47 H 6.782588 10.856077 14.515832 8.491318 9.721759 48 H 7.107830 9.839701 12.362692 6.142987 8.014912 6 7 8 9 10 6 N 0.000000 7 N 5.128189 0.000000 8 N 6.975919 2.255094 0.000000 9 N 7.611704 10.687260 12.755687 0.000000 10 C 3.201409 2.981324 4.423666 10.328546 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.544987 2.429676 3.603195 10.341652 1.548958 13 C 4.650863 3.361924 4.202151 11.775633 1.536026 14 C 3.033660 5.406668 6.925833 10.124837 2.553497 15 C 1.296962 4.929691 6.485443 8.868650 2.546496 16 C 5.508605 4.201130 4.381884 12.881040 2.574649 17 C 5.474169 3.649800 4.515831 12.163731 2.547977 18 C 1.379111 6.024198 7.797118 6.865032 4.409204 19 C 6.841469 5.096225 4.853258 14.179843 3.864427 20 C 6.813715 4.639388 4.973782 13.520311 3.842252 21 C 6.043852 2.199906 1.323092 12.288162 3.533510 22 C 2.313861 6.500649 7.980033 7.767278 4.790546 23 C 7.379793 5.254241 5.111411 14.446201 4.328699 24 C 2.457585 6.733418 8.662256 5.389544 5.512613 25 C 6.438292 1.321959 1.355227 11.791792 4.084918 26 C 3.735690 7.968346 9.812844 4.831762 6.815853 27 C 2.839507 6.454555 8.557740 4.833001 5.541299 28 C 4.873150 8.813176 10.737655 3.509159 7.908022 29 C 4.222195 7.466526 9.599615 3.510362 6.834893 30 C 5.068685 8.590517 10.641453 2.595248 7.917373 31 C 6.469993 9.720493 11.787103 1.159870 9.238563 32 H 3.327667 4.962018 5.977798 10.939024 2.141144 33 H 2.956126 2.719292 4.199481 9.354052 2.163952 34 H 3.981891 3.304716 3.917249 10.983724 2.197568 35 H 2.805753 5.332638 7.109190 9.341775 2.828502 36 H 4.067417 5.511461 6.830730 11.087174 2.770796 37 H 3.275194 6.411638 7.883458 10.193557 3.500324 38 H 3.766388 1.995258 4.085600 9.642662 1.934789 39 H 5.244085 3.549116 4.836459 11.459454 2.711753 40 H 7.577358 5.917068 5.377198 15.022864 4.726188 41 H 7.553296 5.225410 5.578987 13.927119 4.711021 42 H 6.368413 3.227688 2.152230 12.883723 3.923940 43 H 3.356289 7.348492 8.726866 7.732302 5.806789 44 H 7.160877 2.101082 2.149991 11.991461 4.924088 45 H 4.091001 8.426237 10.123770 5.633806 7.124239 46 H 2.469245 5.639939 7.809949 5.651285 4.737319 47 H 5.836275 9.794339 11.659177 3.490956 8.896551 48 H 4.854579 7.550388 9.738215 3.492778 7.147261 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845164 4.491898 17 C 3.563910 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405041 5.888326 4.292729 2.217552 19 C 4.449003 4.387777 2.448857 4.867453 5.831144 20 C 4.741689 4.800294 2.438388 4.687048 6.166244 21 C 4.828878 2.528658 3.455446 6.032659 5.411103 22 C 3.915542 4.546485 6.180030 4.770692 2.436423 23 C 5.074821 5.075014 2.792775 5.196201 6.528078 24 C 4.939853 5.514877 7.018393 5.351134 3.585405 25 C 5.612360 3.474526 4.081995 6.530924 6.171119 26 C 6.159702 6.694688 8.324105 6.587895 4.722646 27 C 5.222600 5.699468 7.004506 5.437915 4.124359 28 C 7.352875 7.806963 9.420984 7.672581 5.972199 29 C 6.583869 6.968971 8.272477 6.705605 5.509125 30 C 7.536221 7.927371 9.399579 7.724849 6.301896 31 C 8.916899 9.250567 10.701070 9.038760 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622862 34 H 2.745299 1.089039 2.864443 4.224428 3.066538 35 H 2.166711 4.187896 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726464 38 H 3.223911 2.423014 2.715579 3.777948 3.753982 39 H 3.749008 3.882315 2.129819 3.624630 4.935218 40 H 5.163144 5.067391 3.424257 5.650329 6.474468 41 H 5.621928 5.709010 3.422468 5.387532 7.021654 42 H 4.986071 2.864565 3.751018 6.271493 5.564693 43 H 4.950589 5.417283 7.179495 5.814158 3.496140 44 H 6.467930 4.457618 4.880133 7.254461 7.021470 45 H 6.339184 6.913959 8.605737 6.862263 4.846729 46 H 4.577667 5.051681 6.142369 4.721096 3.722661 47 H 8.289014 8.733376 10.412805 8.629328 6.866483 48 H 7.050430 7.368100 8.507790 7.059197 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794996 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505458 4.151520 6.832454 4.226506 4.784589 22 C 6.653276 7.278622 1.367481 8.008333 8.548318 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897802 7.767524 1.475717 9.251498 9.140419 25 C 4.677923 4.178467 7.308233 5.290168 4.840819 26 C 9.121719 9.132129 2.510229 10.487127 10.499420 27 C 8.069246 7.525553 2.483456 9.376067 8.903918 28 C 10.310134 10.120149 3.780600 11.668336 11.500411 29 C 9.387497 8.690658 3.763104 10.676162 10.057458 30 C 10.430787 9.924642 4.269820 11.755854 11.302140 31 C 11.778241 11.143843 5.705174 13.088329 12.510925 32 H 2.753041 3.846052 4.310333 3.981411 4.815997 33 H 4.137737 4.473028 3.612484 5.461308 5.725210 34 H 2.924298 4.162970 4.688570 4.204465 5.161127 35 H 4.570973 3.833107 4.107388 5.593193 4.990926 36 H 3.385750 3.000768 5.355823 4.171953 3.851599 37 H 4.564669 4.627194 4.322439 5.532255 5.581771 38 H 3.997835 2.877107 4.909806 5.046636 4.191066 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405894 4.636677 7.082458 4.054130 5.150394 43 H 7.570230 8.315720 2.212042 8.914961 9.572487 44 H 5.562501 4.717733 8.035606 6.057867 5.271280 45 H 9.260553 9.533793 2.740513 10.626438 10.873821 46 H 7.291182 6.553949 2.671806 8.555915 7.924029 47 H 11.250143 11.155543 4.655326 12.615967 12.533510 48 H 9.712315 8.760998 4.630356 10.947189 10.095569 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794148 8.841911 0.000000 24 C 7.834504 2.538385 9.781424 0.000000 25 C 2.090525 7.713344 5.337676 8.010202 0.000000 26 C 8.959548 3.032863 11.088843 1.400356 9.212495 27 C 7.902099 3.763361 9.718275 1.400137 7.715844 28 C 9.988525 4.412963 12.186723 2.421562 10.029698 29 C 9.048515 4.946546 10.948242 2.421653 8.669292 30 C 10.029709 5.208994 12.124595 2.794298 9.784453 31 C 11.260928 6.620426 13.396120 4.229675 10.863949 32 H 4.832241 4.221901 4.843602 5.693701 5.970241 33 H 3.240224 3.838553 6.111541 4.607144 3.883932 34 H 2.645198 4.510103 5.149829 5.945721 4.135851 35 H 6.341658 4.878597 5.739966 4.914663 6.512258 36 H 6.020824 5.792179 4.341068 6.411271 6.495007 37 H 6.910524 4.658429 5.957321 5.393476 7.551775 38 H 3.706795 5.654394 5.090498 5.583088 3.187841 39 H 4.603476 7.258907 3.369686 7.386742 4.193917 40 H 4.714024 8.513586 2.161183 9.971231 6.017760 41 H 5.591617 9.418321 2.143918 9.810257 5.318383 42 H 1.080340 6.927824 4.875580 8.203943 3.149902 43 H 7.620474 1.079855 9.811904 2.943063 8.517495 44 H 3.134654 8.551722 5.900674 8.601786 1.080361 45 H 9.176231 2.746016 11.343090 2.161945 9.653957 46 H 7.212759 4.024187 8.803112 2.146125 6.907780 47 H 10.888828 5.076799 13.182738 3.404426 10.992159 48 H 9.315745 5.884815 11.089128 3.404743 8.698326 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804702 6.146853 8.074005 7.525294 8.390099 33 H 5.748104 4.814973 6.820969 6.052613 6.952383 34 H 7.012042 6.349713 8.218321 7.659136 8.504233 35 H 6.209151 4.755883 7.159601 5.936256 7.043521 36 H 7.668897 6.417818 8.736807 7.656033 8.732633 37 H 6.493883 5.651965 7.607628 6.898602 7.785614 38 H 6.942356 5.169673 7.782330 6.244690 7.480550 39 H 8.779720 6.966937 9.660037 8.039429 9.332343 40 H 11.148917 10.203315 12.378840 11.530637 12.554979 41 H 11.191966 9.446553 12.120302 10.521558 11.816797 42 H 9.260740 8.437813 10.372144 9.642070 10.546213 43 H 2.930870 4.299461 4.259557 5.300426 5.284316 44 H 9.807633 8.157029 10.517465 8.991204 10.145379 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266281 3.314916 0.000000 34 H 9.868265 2.595272 1.778606 0.000000 35 H 8.292832 3.058508 4.276903 4.727829 0.000000 36 H 10.020038 2.493837 4.742108 4.532871 1.776047 37 H 9.104530 2.475473 4.896662 4.856704 1.774496 38 H 8.646899 4.034885 2.568281 3.478298 3.477092 39 H 10.482638 4.300056 4.508520 4.619375 3.513605 40 H 13.914134 4.513233 6.141341 4.679411 6.470436 41 H 12.962090 5.791037 6.572841 6.161502 5.545218 42 H 11.825818 4.755014 3.634101 2.541518 6.740110 43 H 6.624508 5.157613 4.669509 5.284472 5.936717 44 H 11.129530 6.907435 4.773920 5.187480 7.119729 45 H 4.583950 6.830172 6.005136 7.066127 6.642478 46 H 4.598456 5.585200 4.269151 5.814530 3.952252 47 H 2.675066 8.948868 7.736521 9.076970 8.160346 48 H 2.675715 8.056736 6.502746 8.162250 6.180824 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139683 4.681543 2.399560 0.000000 40 H 4.982733 6.188874 6.023460 4.948185 0.000000 41 H 4.513167 6.280412 4.739080 2.495003 4.297512 42 H 6.247149 7.042435 4.523529 5.259560 4.309739 43 H 6.831114 5.625383 6.642797 8.316920 9.352786 44 H 7.182429 8.308150 3.712033 4.569608 6.816159 45 H 7.950331 6.657726 7.495645 9.291907 11.200528 46 H 5.623868 5.094869 4.210620 5.939485 9.435412 47 H 9.705733 8.494629 8.828925 10.721140 13.289284 48 H 7.925096 7.345245 6.299281 8.004433 11.858907 41 42 43 44 45 41 H 0.000000 42 H 6.047875 0.000000 43 H 10.461527 7.598401 0.000000 44 H 5.549839 4.165655 9.358831 0.000000 45 H 11.635802 9.355372 2.296828 10.330730 0.000000 46 H 8.422866 7.817614 4.765041 7.319183 4.294303 47 H 13.173597 11.225909 4.717137 11.490011 2.455648 48 H 10.456942 10.003034 6.316371 8.896981 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196814859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775484787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2718 1973. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000368 -0.000003000 -0.000002005 2 9 0.000000286 -0.000001999 -0.000000408 3 9 -0.000000312 0.000001678 0.000000221 4 8 -0.000000262 0.000001375 0.000000420 5 7 0.000000148 -0.000000714 0.000002915 6 7 -0.000000008 -0.000000353 -0.000001274 7 7 -0.000000060 0.000000458 0.000003389 8 7 0.000000242 -0.000000697 0.000004719 9 7 -0.000000312 0.000001723 -0.000000247 10 6 0.000000060 0.000000105 0.000000200 11 6 0.000000055 -0.000000329 -0.000001511 12 6 0.000000233 -0.000001193 0.000001225 13 6 -0.000000084 0.000000546 0.000000110 14 6 -0.000000186 0.000000979 -0.000002689 15 6 0.000000194 -0.000001059 -0.000001677 16 6 0.000000122 -0.000000532 -0.000000041 17 6 -0.000000366 0.000002070 0.000000359 18 6 0.000000167 -0.000001213 -0.000001504 19 6 -0.000000098 -0.000000180 -0.000000193 20 6 -0.000000383 0.000002432 0.000000472 21 6 0.000000255 -0.000001449 0.000003539 22 6 0.000000464 -0.000002846 -0.000001828 23 6 -0.000000065 0.000001300 0.000000275 24 6 0.000000093 -0.000000689 -0.000001259 25 6 -0.000000095 0.000000519 0.000004938 26 6 0.000000151 -0.000001422 -0.000001650 27 6 -0.000000149 0.000000757 -0.000000605 28 6 0.000000084 -0.000000907 -0.000001302 29 6 -0.000000289 0.000001413 -0.000000364 30 6 -0.000000109 0.000000580 -0.000000722 31 6 -0.000000039 0.000001311 -0.000000556 32 1 0.000000176 -0.000001230 -0.000001909 33 1 0.000000223 -0.000001288 0.000001389 34 1 0.000000348 -0.000002220 0.000000896 35 1 -0.000000321 0.000001888 -0.000002352 36 1 -0.000000281 0.000001502 -0.000002682 37 1 -0.000000143 0.000000610 -0.000003866 38 1 -0.000000215 0.000001601 0.000001637 39 1 -0.000000381 0.000002928 0.000000627 40 1 0.000000192 -0.000001074 -0.000000275 41 1 -0.000000545 0.000003609 0.000000701 42 1 0.000000401 -0.000002497 0.000003199 43 1 0.000000557 -0.000003766 -0.000001933 44 1 -0.000000132 0.000001364 0.000005637 45 1 0.000000379 -0.000002618 -0.000002141 46 1 -0.000000211 0.000001464 -0.000000311 47 1 0.000000230 -0.000001528 -0.000001684 48 1 -0.000000383 0.000002591 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001547 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 0.000000033 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= -5.23D-11 DEPred=-3.71D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.18749360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12242 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 -0.00000 -0.00000 -0.75446 D7 1.35950 0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02913 D11 1.05638 0.00000 0.00000 0.00000 0.00000 1.05638 D12 3.12030 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D14 -2.22667 0.00000 0.00000 0.00000 0.00000 -2.22667 D15 -0.16275 0.00000 0.00000 0.00000 0.00000 -0.16274 D16 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 0.00000 0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 0.00000 0.00000 0.00000 0.00000 1.25402 D32 -2.98333 0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 0.00000 0.00000 0.00000 0.00000 -0.81662 D35 1.22922 0.00000 0.00000 0.00000 0.00000 1.22922 D36 1.17953 -0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85181 -0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95878 -0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06736 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 -0.00000 0.00000 0.00000 0.00000 0.06872 D50 1.15333 0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 0.00000 0.00000 -1.99377 D52 -0.96530 -0.00000 0.00000 0.00000 0.00000 -0.96530 D53 2.17079 -0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93039 0.00000 0.00000 -0.00000 -0.00000 1.93039 D64 -1.22045 0.00000 0.00000 -0.00000 -0.00000 -1.22045 D65 -2.17189 0.00000 0.00000 -0.00000 -0.00000 -2.17189 D66 0.96045 0.00000 0.00000 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-0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92750 -0.00000 0.00000 -0.00001 -0.00001 -2.92752 D90 0.21577 -0.00000 0.00000 -0.00001 -0.00001 0.21576 D91 0.22902 -0.00000 0.00000 -0.00002 -0.00002 0.22901 D92 -2.91089 -0.00000 0.00000 -0.00002 -0.00002 -2.91090 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.362124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707125 2.595525 2 9 0 -3.549902 -0.986231 1.770210 3 9 0 -6.992733 -0.953916 -1.394671 4 8 0 -0.814903 0.232469 -1.269223 5 7 0 -2.113599 2.018087 0.699654 6 7 0 1.554230 -1.055082 0.250585 7 7 0 -1.845294 2.724885 -0.422819 8 7 0 -3.653248 3.571439 0.626037 9 7 0 8.627943 0.999031 -1.668077 10 6 0 -1.513029 -0.224061 -0.137168 11 6 0 -0.879503 -1.583707 0.285868 12 6 0 -1.361783 0.816095 1.000580 13 6 0 -2.998513 -0.432737 -0.467574 14 6 0 -0.817892 -2.562565 -0.891180 15 6 0 0.487906 -1.412395 0.896643 16 6 0 -3.943214 -0.798706 0.489571 17 6 0 -3.470736 -0.253398 -1.767724 18 6 0 2.656781 -0.986626 1.076202 19 6 0 -5.286717 -0.979862 0.211895 20 6 0 -4.810254 -0.424958 -2.099527 21 6 0 -3.197497 2.528930 1.301343 22 6 0 2.414573 -1.304197 2.384058 23 6 0 -5.696306 -0.785240 -1.097848 24 6 0 3.951397 -0.574436 0.500174 25 6 0 -2.795515 3.643935 -0.420710 26 6 0 5.149803 -0.724894 1.208822 27 6 0 3.986521 -0.017571 -0.783980 28 6 0 6.354436 -0.319902 0.656956 29 6 0 5.185946 0.388907 -1.347057 30 6 0 6.375607 0.240353 -0.625627 31 6 0 7.621251 0.659719 -1.202527 32 1 0 -1.532489 -2.000842 1.057474 33 1 0 -0.306855 1.078886 1.099829 34 1 0 -1.726892 0.428203 1.950444 35 1 0 -0.157119 -2.177674 -1.668614 36 1 0 -1.813189 -2.713658 -1.315778 37 1 0 -0.436482 -3.528714 -0.552601 38 1 0 -1.008379 1.180237 -1.368705 39 1 0 -2.756867 0.021730 -2.534261 40 1 0 -5.984098 -1.260574 0.990679 41 1 0 -5.164520 -0.283332 -3.113209 42 1 0 -3.605926 2.119132 2.213695 43 1 0 3.099182 -1.311053 3.219134 44 1 0 -2.864384 4.390461 -1.198615 45 1 0 5.151013 -1.173025 2.196234 46 1 0 3.059607 0.094067 -1.333857 47 1 0 7.278058 -0.441082 1.211274 48 1 0 5.205138 0.821809 -2.340761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602039 4.266568 6.291966 0.000000 5 N 5.072412 3.497853 6.084813 2.958297 0.000000 6 N 2.560201 5.325990 8.704464 3.095221 4.806142 7 N 5.961620 4.635455 6.401110 2.826702 1.353329 8 N 7.156765 4.700230 5.976141 4.774613 2.188342 9 N 9.349084 12.808707 15.744659 9.482301 11.046509 10 C 3.851488 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371219 2.391856 3.829769 12 C 3.662328 2.937444 6.370068 2.406595 1.449334 13 C 5.013323 2.370245 4.133392 2.419358 2.855176 14 C 3.921578 4.126949 6.400775 2.820485 5.019161 15 C 1.745602 4.153147 7.837110 3.015603 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365405 17 C 6.249062 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245363 9.960894 4.363462 5.650364 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397007 4.108330 2.353686 4.133333 4.590842 21 C 5.939799 3.563759 5.813994 4.190263 1.340830 22 C 1.715963 6.004405 10.143910 5.112467 5.863372 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619190 11.113435 5.147764 6.598875 25 C 7.097431 5.177612 6.301228 4.034960 2.088925 26 C 4.707195 8.721716 12.420621 6.529546 7.780759 27 C 4.968479 8.016225 11.036019 4.832354 6.599738 28 C 6.081088 9.988956 13.518805 7.444105 8.784966 29 C 6.286962 9.376748 12.252578 6.003392 7.754135 30 C 6.760400 10.283981 13.443595 7.219260 8.774014 31 C 8.191659 11.676513 14.704056 8.447229 10.011531 32 H 2.776255 2.367991 6.076457 3.303956 4.076458 33 H 3.337250 3.902751 7.419958 2.566503 2.075226 34 H 3.340751 2.314405 6.389767 3.352057 2.059550 35 H 4.386968 4.975543 6.949694 2.530016 5.200088 36 H 4.788835 3.939987 5.470886 3.111014 5.151856 37 H 3.828912 4.642527 7.093877 3.847498 5.928563 38 H 5.213378 4.583198 6.353564 0.972417 2.490304 39 H 6.455410 4.491476 4.493675 2.327221 3.854535 40 H 6.946828 2.570650 2.607926 5.835830 5.080854 41 H 8.349689 5.191227 2.597194 4.752421 5.398386 42 H 5.817882 3.137371 5.825324 4.845619 2.128278 43 H 2.453022 6.812871 11.102319 6.152062 6.678625 44 H 8.044411 6.180021 6.756039 4.636190 3.129739 45 H 4.441316 8.713341 12.665433 7.041090 8.074499 46 H 4.896152 7.381591 10.107003 3.877519 5.882098 47 H 6.782587 10.856073 14.515834 8.491322 9.721753 48 H 7.107832 9.839706 12.362700 6.142997 8.014931 6 7 8 9 10 6 N 0.000000 7 N 5.128195 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611705 10.687279 12.755700 0.000000 10 C 3.201410 2.981322 4.423668 10.328550 0.000000 11 C 2.490732 4.472019 5.863864 10.043902 1.558509 12 C 3.544986 2.429676 3.603195 10.341654 1.548958 13 C 4.650865 3.361918 4.202152 11.775638 1.536026 14 C 3.033660 5.406667 6.925835 10.124837 2.553497 15 C 1.296962 4.929695 6.485444 8.868650 2.546497 16 C 5.508605 4.201122 4.381880 12.881043 2.574649 17 C 5.474171 3.649795 4.515836 12.163738 2.547977 18 C 1.379111 6.024206 7.797119 6.865033 4.409205 19 C 6.841470 5.096215 4.853253 14.179847 3.864427 20 C 6.813717 4.639380 4.973786 13.520319 3.842252 21 C 6.043852 2.199906 1.323091 12.288168 3.533512 22 C 2.313861 6.500657 7.980033 7.767278 4.790547 23 C 7.379794 5.254231 5.111410 14.446207 4.328699 24 C 2.457585 6.733429 8.662260 5.389544 5.512615 25 C 6.438297 1.321959 1.355227 11.791812 4.084918 26 C 3.735691 7.968351 9.812840 4.831762 6.815853 27 C 2.839506 6.454577 8.557757 4.833002 5.541304 28 C 4.873151 8.813184 10.737654 3.509159 7.908023 29 C 4.222194 7.466548 9.599633 3.510363 6.834898 30 C 5.068686 8.590532 10.641463 2.595248 7.917377 31 C 6.469993 9.720510 11.787115 1.159870 9.238567 32 H 3.327667 4.962017 5.977797 10.939024 2.141144 33 H 2.956124 2.719295 4.199481 9.354052 2.163952 34 H 3.981886 3.304716 3.917248 10.983722 2.197569 35 H 2.805754 5.332638 7.109194 9.341775 2.828502 36 H 4.067417 5.511458 6.830732 11.087173 2.770796 37 H 3.275195 6.411637 7.883459 10.193555 3.500324 38 H 3.766393 1.995260 4.085605 9.642674 1.934789 39 H 5.244087 3.549113 4.836467 11.459463 2.711752 40 H 7.577359 5.917057 5.377190 15.022867 4.726188 41 H 7.553298 5.225403 5.578993 13.927128 4.711021 42 H 6.368410 3.227688 2.152230 12.883723 3.923943 43 H 3.356289 7.348500 8.726866 7.732303 5.806790 44 H 7.160884 2.101082 2.149991 11.991487 4.924088 45 H 4.091003 8.426236 10.123757 5.633805 7.124237 46 H 2.469242 5.639969 7.809975 5.651285 4.737327 47 H 5.836276 9.794343 11.659171 3.490956 8.896550 48 H 4.854578 7.550417 9.738242 3.492779 7.147268 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845167 4.491898 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405040 5.888327 4.292729 2.217552 19 C 4.449004 4.387778 2.448857 4.867456 5.831144 20 C 4.741688 4.800295 2.438388 4.687048 6.166244 21 C 4.828879 2.528658 3.455450 6.032661 5.411102 22 C 3.915542 4.546484 6.180029 4.770692 2.436423 23 C 5.074821 5.075014 2.792774 5.196203 6.528078 24 C 4.939854 5.514876 7.018395 5.351134 3.585405 25 C 5.612361 3.474526 4.081992 6.530924 6.171122 26 C 6.159703 6.694682 8.324105 6.587900 4.722647 27 C 5.222600 5.699474 7.004511 5.437910 4.124358 28 C 7.352876 7.806958 9.420985 7.672584 5.972199 29 C 6.583868 6.968977 8.272483 6.705600 5.509125 30 C 7.536222 7.927372 9.399583 7.724849 6.301897 31 C 8.916899 9.250569 10.701075 9.038759 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777947 3.753986 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163145 5.067391 3.424257 5.650333 6.474468 41 H 5.621927 5.709011 3.422468 5.387531 7.021654 42 H 4.986072 2.864565 3.751025 6.271497 5.564690 43 H 4.950589 5.417282 7.179495 5.814158 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021473 45 H 6.339186 6.913949 8.605735 6.862271 4.846731 46 H 4.577665 5.051693 6.142377 4.721086 3.722660 47 H 8.289015 8.733369 10.412806 8.629334 6.866484 48 H 7.050429 7.368110 8.507797 7.059190 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151527 6.832452 4.226506 4.784596 22 C 6.653274 7.278622 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140422 25 C 4.677915 4.178465 7.308240 5.290158 4.840815 26 C 9.121717 9.132131 2.510229 10.487126 10.499422 27 C 8.069250 7.525559 2.483456 9.376071 8.903924 28 C 10.310134 10.120153 3.780601 11.668336 11.500415 29 C 9.387502 8.690665 3.763104 10.676167 10.057465 30 C 10.430790 9.924648 4.269820 11.755857 11.302146 31 C 11.778244 11.143850 5.705174 13.088332 12.510933 32 H 2.753041 3.846050 4.310333 3.981410 4.815995 33 H 4.137737 4.473028 3.612484 5.461308 5.725209 34 H 2.924301 4.162972 4.688564 4.204468 5.161130 35 H 4.570977 3.833108 4.107389 5.593196 4.990928 36 H 3.385754 3.000766 5.355823 4.171958 3.851598 37 H 4.564672 4.627193 4.322440 5.532258 5.581770 38 H 3.997832 2.877104 4.909813 5.046632 4.191062 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405899 4.636688 7.082452 4.054137 5.150407 43 H 7.570228 8.315720 2.212042 8.914958 9.572486 44 H 5.562491 4.717729 8.035616 6.057854 5.271271 45 H 9.260549 9.533794 2.740513 10.626435 10.873822 46 H 7.291189 6.553957 2.671806 8.555922 7.924036 47 H 11.250142 11.155546 4.655326 12.615967 12.533513 48 H 9.712322 8.761006 4.630356 10.947196 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794151 8.841909 0.000000 24 C 7.834503 2.538385 9.781426 0.000000 25 C 2.090524 7.713349 5.337668 8.010212 0.000000 26 C 8.959540 3.032862 11.088844 1.400356 9.212498 27 C 7.902111 3.763362 9.718280 1.400137 7.715866 28 C 9.988519 4.412962 12.186725 2.421562 10.029704 29 C 9.048527 4.946547 10.948248 2.421653 8.669316 30 C 10.029712 5.208995 12.124600 2.794298 9.784469 31 C 11.260933 6.620426 13.396126 4.229675 10.863967 32 H 4.832241 4.221901 4.843601 5.693701 5.970240 33 H 3.240223 3.838555 6.111541 4.607144 3.883934 34 H 2.645197 4.510096 5.149832 5.945716 4.135850 35 H 6.341661 4.878598 5.739969 4.914664 6.512260 36 H 6.020828 5.792179 4.341070 6.411272 6.495006 37 H 6.910525 4.658429 5.957323 5.393475 7.551776 38 H 3.706800 5.654401 5.090493 5.583096 3.187845 39 H 4.603484 7.258908 3.369686 7.386746 4.193919 40 H 4.714021 8.513583 2.161183 9.971231 6.017748 41 H 5.591625 9.418321 2.143918 9.810261 5.318380 42 H 1.080340 6.927815 4.875591 8.203938 3.149902 43 H 7.620470 1.079855 9.811902 2.943063 8.517501 44 H 3.134654 8.551729 5.900662 8.601800 1.080361 45 H 9.176215 2.746013 11.343090 2.161945 9.653952 46 H 7.212780 4.024189 8.803118 2.146125 6.907811 47 H 10.888817 5.076797 13.182739 3.404426 10.992161 48 H 9.315765 5.884817 11.089136 3.404744 8.698358 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804703 6.146852 8.074006 7.525294 8.390100 33 H 5.748097 4.814980 6.820964 6.052618 6.952384 34 H 7.012030 6.349715 8.218311 7.659138 8.504229 35 H 6.209157 4.755878 7.159605 5.936251 7.043521 36 H 7.668901 6.417814 8.736810 7.656029 8.732633 37 H 6.493889 5.651957 7.607633 6.898595 7.785612 38 H 6.942361 5.169688 7.782337 6.244705 7.480561 39 H 8.779724 6.966944 9.660043 8.039437 9.332350 40 H 11.148915 10.203319 12.378839 11.530641 12.554981 41 H 11.191970 9.446559 12.120307 10.521566 11.816804 42 H 9.260726 8.437820 10.372132 9.642077 10.546211 43 H 2.930867 4.299464 4.259556 5.300429 5.284317 44 H 9.807640 8.157056 10.517476 8.991234 10.145400 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266281 3.314920 0.000000 34 H 9.868262 2.595273 1.778606 0.000000 35 H 8.292832 3.058508 4.276901 4.727828 0.000000 36 H 10.020038 2.493837 4.742108 4.532873 1.776047 37 H 9.104528 2.475473 4.896662 4.856704 1.774496 38 H 8.646911 4.034885 2.568281 3.478299 3.477090 39 H 10.482646 4.300053 4.508519 4.619377 3.513604 40 H 13.914137 4.513234 6.141341 4.679414 6.470441 41 H 12.962098 5.791034 6.572841 6.161505 5.545219 42 H 11.825817 4.755015 3.634099 2.541518 6.740114 43 H 6.624510 5.157612 4.669513 5.284466 5.936717 44 H 11.129555 6.907433 4.773922 5.187480 7.119731 45 H 4.583950 6.830173 6.005125 7.066111 6.642487 46 H 4.598457 5.585199 4.269164 5.814538 3.952239 47 H 2.675066 8.948869 7.736513 9.076957 8.160353 48 H 2.675715 8.056736 6.502755 8.162255 6.180816 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139679 4.681540 2.399556 0.000000 40 H 4.982738 6.188878 6.023457 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247155 7.042438 4.523534 5.259571 4.309743 43 H 6.831114 5.625382 6.642804 8.316921 9.352782 44 H 7.182426 8.308150 3.712037 4.569608 6.816144 45 H 7.950339 6.657737 7.495648 9.291910 11.200524 46 H 5.623859 5.094854 4.210640 5.939493 9.435418 47 H 9.705739 8.494637 8.828930 10.721145 13.289282 48 H 7.925090 7.345233 6.299299 8.004442 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461527 7.598391 0.000000 44 H 5.549832 4.165655 9.358840 0.000000 45 H 11.635805 9.355350 2.296821 10.330729 0.000000 46 H 8.422873 7.817630 4.765045 7.319218 4.294303 47 H 13.173602 11.225892 4.717134 11.490018 2.455648 48 H 10.456951 10.003048 6.316375 8.897020 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627755 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195035288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773705240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1184. 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 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000418 -0.000003032 -0.000001980 2 9 0.000000295 -0.000002017 -0.000000408 3 9 -0.000000304 0.000001664 0.000000216 4 8 -0.000000178 0.000001477 0.000000510 5 7 0.000000105 -0.000000782 0.000002769 6 7 0.000000003 -0.000000359 -0.000001351 7 7 0.000000030 0.000000493 0.000003570 8 7 0.000000167 -0.000000699 0.000004819 9 7 -0.000000230 0.000001778 -0.000000292 10 6 -0.000000057 0.000000153 0.000000136 11 6 0.000000036 -0.000000312 -0.000001508 12 6 0.000000195 -0.000001145 0.000001207 13 6 -0.000000153 0.000000545 0.000000177 14 6 -0.000000190 0.000000997 -0.000002691 15 6 0.000000160 -0.000001029 -0.000001658 16 6 0.000000162 -0.000000493 -0.000000150 17 6 -0.000000346 0.000002050 0.000000392 18 6 0.000000206 -0.000001290 -0.000001475 19 6 -0.000000043 -0.000000200 -0.000000128 20 6 -0.000000329 0.000002450 0.000000451 21 6 0.000000294 -0.000001560 0.000003578 22 6 0.000000410 -0.000002802 -0.000001802 23 6 -0.000000141 0.000001313 0.000000273 24 6 0.000000056 -0.000000677 -0.000001264 25 6 0.000000004 0.000000488 0.000004756 26 6 0.000000247 -0.000001509 -0.000001644 27 6 -0.000000117 0.000000847 -0.000000626 28 6 0.000000127 -0.000000862 -0.000001501 29 6 -0.000000116 0.000001452 -0.000000276 30 6 -0.000000028 0.000000622 -0.000000774 31 6 -0.000000408 0.000001157 -0.000000379 32 1 0.000000166 -0.000001226 -0.000001905 33 1 0.000000210 -0.000001280 0.000001396 34 1 0.000000349 -0.000002252 0.000000893 35 1 -0.000000322 0.000001878 -0.000002354 36 1 -0.000000261 0.000001507 -0.000002675 37 1 -0.000000142 0.000000608 -0.000003855 38 1 -0.000000193 0.000001565 0.000001646 39 1 -0.000000443 0.000002902 0.000000635 40 1 0.000000173 -0.000001077 -0.000000275 41 1 -0.000000557 0.000003610 0.000000690 42 1 0.000000404 -0.000002496 0.000003162 43 1 0.000000548 -0.000003746 -0.000001938 44 1 -0.000000135 0.000001402 0.000005623 45 1 0.000000378 -0.000002636 -0.000002142 46 1 -0.000000239 0.000001472 -0.000000318 47 1 0.000000192 -0.000001542 -0.000001687 48 1 -0.000000407 0.000002590 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 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= 1.91D-11 DEPred=-2.36D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.85786428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12242 D5 -2.84003 -0.00000 0.00000 0.00001 0.00001 -2.84002 D6 -0.75446 0.00000 0.00000 0.00001 0.00001 -0.75445 D7 1.35949 0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 -0.00000 0.00000 -0.00001 -0.00001 -1.02914 D11 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3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.168890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707118 2.595536 2 9 0 -3.549904 -0.986235 1.770213 3 9 0 -6.992731 -0.953927 -1.394671 4 8 0 -0.814900 0.232460 -1.269218 5 7 0 -2.113598 2.018091 0.699641 6 7 0 1.554229 -1.055079 0.250593 7 7 0 -1.845273 2.724888 -0.422829 8 7 0 -3.653246 3.571441 0.625994 9 7 0 8.627935 0.999041 -1.668082 10 6 0 -1.513030 -0.224064 -0.137163 11 6 0 -0.879504 -1.583707 0.285883 12 6 0 -1.361787 0.816099 1.000580 13 6 0 -2.998513 -0.432741 -0.467571 14 6 0 -0.817894 -2.562573 -0.891158 15 6 0 0.487906 -1.412391 0.896654 16 6 0 -3.943214 -0.798712 0.489574 17 6 0 -3.470734 -0.253402 -1.767721 18 6 0 2.656782 -0.986623 1.076206 19 6 0 -5.286717 -0.979869 0.211897 20 6 0 -4.810252 -0.424964 -2.099526 21 6 0 -3.197507 2.528935 1.301310 22 6 0 2.414578 -1.304192 2.384064 23 6 0 -5.696305 -0.785248 -1.097847 24 6 0 3.951396 -0.574433 0.500175 25 6 0 -2.795495 3.643936 -0.420738 26 6 0 5.149811 -0.724954 1.208794 27 6 0 3.986508 -0.017504 -0.783952 28 6 0 6.354443 -0.319960 0.656927 29 6 0 5.185932 0.388977 -1.347029 30 6 0 6.375602 0.240360 -0.625628 31 6 0 7.621244 0.659728 -1.202530 32 1 0 -1.532489 -2.000835 1.057493 33 1 0 -0.306860 1.078887 1.099835 34 1 0 -1.726905 0.428213 1.950443 35 1 0 -0.157123 -2.177689 -1.668596 36 1 0 -1.813193 -2.713671 -1.315752 37 1 0 -0.436484 -3.528720 -0.552572 38 1 0 -1.008369 1.180230 -1.368702 39 1 0 -2.756865 0.021726 -2.534257 40 1 0 -5.984098 -1.260583 0.990680 41 1 0 -5.164518 -0.283340 -3.113207 42 1 0 -3.605950 2.119138 2.213657 43 1 0 3.099190 -1.311042 3.219137 44 1 0 -2.864351 4.390461 -1.198646 45 1 0 5.151029 -1.173138 2.196182 46 1 0 3.059586 0.094181 -1.333805 47 1 0 7.278073 -0.441190 1.211220 48 1 0 5.205115 0.821929 -2.340712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447083 0.000000 3 F 8.751839 4.676601 0.000000 4 O 4.602039 4.266568 6.291967 0.000000 5 N 5.072421 3.497867 6.084816 2.958293 0.000000 6 N 2.560201 5.325988 8.704462 3.095215 4.806139 7 N 5.961620 4.635475 6.401131 2.826701 1.353329 8 N 7.156779 4.700248 5.976137 4.774603 2.188342 9 N 9.349082 12.808706 15.744652 9.482293 11.046497 10 C 3.851492 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113076 6.371219 2.391856 3.829769 12 C 3.662336 2.937447 6.370067 2.406596 1.449333 13 C 5.013329 2.370245 4.133392 2.419359 2.855177 14 C 3.921575 4.126938 6.400772 2.820488 5.019161 15 C 1.745602 4.153146 7.837111 3.015600 4.309854 16 C 5.232684 1.352736 3.588040 3.734034 3.365412 17 C 6.249067 3.613902 3.610314 2.745546 3.617924 18 C 2.534771 6.245365 9.960894 4.363457 5.650365 19 C 6.540186 2.333433 2.343548 4.864215 4.392533 20 C 7.397013 4.108330 2.353686 4.133334 4.590838 21 C 5.939817 3.563772 5.813981 4.190254 1.340830 22 C 1.715963 6.004411 10.143914 5.112465 5.863379 23 C 7.495029 3.587924 1.340626 4.989309 4.891366 24 C 3.982235 7.619191 11.113433 5.147758 6.598872 25 C 7.097436 5.177633 6.301245 4.034953 2.088925 26 C 4.707196 8.721726 12.420620 6.529546 7.780787 27 C 4.968476 8.016215 11.036012 4.832337 6.599695 28 C 6.081088 9.988965 13.518803 7.444104 8.784988 29 C 6.286959 9.376739 12.252571 6.003377 7.754096 30 C 6.760398 10.283981 13.443589 7.219252 8.774006 31 C 8.191657 11.676513 14.704050 8.447221 10.011521 32 H 2.776255 2.367983 6.076460 3.303956 4.076458 33 H 3.337251 3.902752 7.419958 2.566507 2.075225 34 H 3.340768 2.314405 6.389760 3.352058 2.059551 35 H 4.386966 4.975533 6.949688 2.530018 5.200087 36 H 4.788832 3.939972 5.470882 3.111019 5.151856 37 H 3.828905 4.642515 7.093875 3.847500 5.928563 38 H 5.213374 4.583204 6.353573 0.972417 2.490298 39 H 6.455415 4.491476 4.493676 2.327221 3.854525 40 H 6.946834 2.570650 2.607926 5.835831 5.080864 41 H 8.349695 5.191226 2.597194 4.752422 5.398380 42 H 5.817907 3.137376 5.825294 4.845610 2.128279 43 H 2.453023 6.812880 11.102326 6.152059 6.678633 44 H 8.044413 6.180045 6.756066 4.636184 3.129739 45 H 4.441318 8.713358 12.665433 7.041094 8.074551 46 H 4.896148 7.381571 10.106994 3.877491 5.882020 47 H 6.782589 10.856087 14.515834 8.491325 9.721792 48 H 7.107828 9.839691 12.362691 6.142976 8.014868 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611705 10.687249 12.755683 0.000000 10 C 3.201408 2.981326 4.423663 10.328546 0.000000 11 C 2.490732 4.472021 5.863862 10.043902 1.558509 12 C 3.544987 2.429676 3.603195 10.341652 1.548958 13 C 4.650863 3.361931 4.202146 11.775633 1.536027 14 C 3.033661 5.406670 6.925829 10.124841 2.553497 15 C 1.296962 4.929689 6.485444 8.868650 2.546496 16 C 5.508603 4.201141 4.381887 12.881040 2.574649 17 C 5.474169 3.649804 4.515818 12.163731 2.547977 18 C 1.379111 6.024194 7.797121 6.865031 4.409205 19 C 6.841468 5.096237 4.853260 14.179843 3.864428 20 C 6.813715 4.639394 4.973769 13.520311 3.842253 21 C 6.043852 2.199906 1.323092 12.288163 3.533506 22 C 2.313862 6.500651 7.980044 7.767276 4.790549 23 C 7.379792 5.254250 5.111405 14.446200 4.328699 24 C 2.457585 6.733411 8.662257 5.389543 5.512613 25 C 6.438286 1.321959 1.355227 11.791781 4.084918 26 C 3.735686 7.968363 9.812874 4.831762 6.815859 27 C 2.839512 6.454517 8.557705 4.833001 5.541292 28 C 4.873147 8.813190 10.737681 3.509158 7.908027 29 C 4.222199 7.466490 9.599582 3.510362 6.834887 30 C 5.068685 8.590507 10.641450 2.595248 7.917373 31 C 6.469993 9.720482 11.787100 1.159870 9.238563 32 H 3.327667 4.962020 5.977798 10.939024 2.141144 33 H 2.956125 2.719290 4.199483 9.354053 2.163952 34 H 3.981894 3.304716 3.917249 10.983728 2.197568 35 H 2.805755 5.332639 7.109185 9.341781 2.828501 36 H 4.067418 5.511466 6.830725 11.087178 2.770797 37 H 3.275196 6.411640 7.883455 10.193561 3.500324 38 H 3.766382 1.995258 4.085594 9.642656 1.934790 39 H 5.244085 3.549114 4.836441 11.459454 2.711752 40 H 7.577357 5.917081 5.377204 15.022864 4.726188 41 H 7.553296 5.225414 5.578970 13.927119 4.711021 42 H 6.368416 3.227688 2.152230 12.883729 3.923935 43 H 3.356289 7.348494 8.726880 7.732297 5.806792 44 H 7.160869 2.101082 2.149991 11.991445 4.924089 45 H 4.090993 8.426272 10.123823 5.633806 7.124248 46 H 2.469255 5.639871 7.809883 5.651285 4.737304 47 H 5.836271 9.794366 11.659221 3.490956 8.896559 48 H 4.854585 7.550331 9.738158 3.492778 7.147251 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897988 3.869877 2.494856 0.000000 16 C 3.169231 3.087475 1.393743 3.845159 4.491898 17 C 3.563912 3.640739 1.394828 3.624664 4.910497 18 C 3.672388 4.405045 5.888327 4.292728 2.217552 19 C 4.449002 4.387778 2.448857 4.867449 5.831144 20 C 4.741691 4.800292 2.438388 4.687050 6.166246 21 C 4.828876 2.528658 3.455439 6.032655 5.411105 22 C 3.915542 4.546493 6.180033 4.770690 2.436423 23 C 5.074822 5.075012 2.792774 5.196200 6.528079 24 C 4.939853 5.514880 7.018393 5.351135 3.585405 25 C 5.612360 3.474525 4.081998 6.530923 6.171118 26 C 6.159697 6.694708 8.324108 6.587879 4.722643 27 C 5.222605 5.699448 7.004501 5.437936 4.124361 28 C 7.352872 7.806980 9.420987 7.672569 5.972196 29 C 6.583874 6.968954 8.272473 6.705624 5.509127 30 C 7.536222 7.927372 9.399579 7.724852 6.301896 31 C 8.916899 9.250567 10.701070 9.038763 7.719117 32 H 1.093512 2.822676 2.633242 2.150217 2.110482 33 H 2.842507 1.091687 3.462193 4.181560 2.622862 34 H 2.745299 1.089039 2.864440 4.224428 3.066542 35 H 2.166711 4.187896 3.544122 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019490 1.092498 2.726463 38 H 3.223911 2.423013 2.715582 3.777950 3.753980 39 H 3.749012 3.882311 2.129819 3.624636 4.935219 40 H 5.163141 5.067392 3.424257 5.650323 6.474468 41 H 5.621931 5.709008 3.422468 5.387536 7.021655 42 H 4.986069 2.864566 3.751006 6.271487 5.564697 43 H 4.950589 5.417291 7.179499 5.814156 3.496141 44 H 6.467930 4.457618 4.880138 7.254462 7.021467 45 H 6.339175 6.913993 8.605742 6.862233 4.846723 46 H 4.577677 5.051639 6.142359 4.721137 3.722666 47 H 8.289008 8.733403 10.412811 8.629308 6.866480 48 H 7.050438 7.368071 8.507783 7.059229 6.142051 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794997 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505456 4.151506 6.832460 4.226503 4.784574 22 C 6.653279 7.278625 1.367481 8.008336 8.548321 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767524 1.475717 9.251498 9.140419 25 C 4.677932 4.178464 7.308231 5.290179 4.840819 26 C 9.121723 9.132131 2.510229 10.487131 10.499420 27 C 8.069240 7.525550 2.483456 9.376063 8.903917 28 C 10.310138 10.120151 3.780600 11.668339 11.500412 29 C 9.387492 8.690656 3.763103 10.676158 10.057457 30 C 10.430787 9.924642 4.269819 11.755854 11.302140 31 C 11.778241 11.143843 5.705173 13.088329 12.510925 32 H 2.753040 3.846056 4.310333 3.981410 4.816001 33 H 4.137737 4.473027 3.612487 5.461308 5.725209 34 H 2.924296 4.162965 4.688577 4.204462 5.161122 35 H 4.570969 3.833109 4.107388 5.593188 4.990926 36 H 3.385744 3.000773 5.355822 4.171948 3.851602 37 H 4.564665 4.627198 4.322438 5.532252 5.581774 38 H 3.997839 2.877109 4.909803 5.046640 4.191069 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163362 8.900479 3.399471 1.083103 42 H 3.405886 4.636658 7.082469 4.054117 5.150373 43 H 7.570234 8.315723 2.212041 8.914965 9.572490 44 H 5.562512 4.717733 8.035602 6.057881 5.271284 45 H 9.260559 9.533794 2.740511 10.626442 10.873821 46 H 7.291171 6.553944 2.671806 8.555907 7.924026 47 H 11.250150 11.155546 4.655326 12.615973 12.533511 48 H 9.712308 8.760994 4.630356 10.947183 10.095568 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 4.794138 8.841913 0.000000 24 C 7.834508 2.538384 9.781424 0.000000 25 C 2.090525 7.713349 5.337682 8.010197 0.000000 26 C 8.959580 3.032866 11.088844 1.400356 9.212517 27 C 7.902071 3.763356 9.718272 1.400137 7.715804 28 C 9.988552 4.412964 12.186724 2.421562 10.029716 29 C 9.048489 4.946542 10.948240 2.421652 8.669253 30 C 10.029710 5.208992 12.124595 2.794297 9.784444 31 C 11.260929 6.620424 13.396120 4.229674 10.863939 32 H 4.832240 4.221901 4.843604 5.693701 5.970243 33 H 3.240226 3.838559 6.111540 4.607147 3.883932 34 H 2.645199 4.510115 5.149825 5.945727 4.135851 35 H 6.341654 4.878596 5.739963 4.914664 6.512255 36 H 6.020818 5.792177 4.341066 6.411272 6.495008 37 H 6.910521 4.658424 5.957321 5.393476 7.551775 38 H 3.706790 5.654394 5.090502 5.583083 3.187837 39 H 4.603459 7.258909 3.369687 7.386741 4.193907 40 H 4.714024 8.513588 2.161183 9.971231 6.017774 41 H 5.591600 9.418324 2.143918 9.810257 5.318379 42 H 1.080340 6.927842 4.875562 8.203952 3.149902 43 H 7.620490 1.079855 9.811908 2.943060 8.517501 44 H 3.134654 8.551724 5.900685 8.601778 1.080361 45 H 9.176283 2.746022 11.343092 2.161945 9.654000 46 H 7.212702 4.024181 8.803107 2.146125 6.907708 47 H 10.888871 5.076802 13.182740 3.404426 10.992193 48 H 9.315699 5.884810 11.089125 3.404743 8.698263 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804698 6.146857 8.074002 7.525298 8.390099 33 H 5.748128 4.814949 6.820989 6.052593 6.952385 34 H 7.012065 6.349698 8.218341 7.659123 8.504237 35 H 6.209136 4.755909 7.159589 5.936279 7.043525 36 H 7.668882 6.417839 8.736795 7.656053 8.732636 37 H 6.493860 5.651994 7.607610 6.898628 7.785616 38 H 6.942363 5.169651 7.782335 6.244671 7.480545 39 H 8.779721 6.966935 9.660038 8.039428 9.332343 40 H 11.148920 10.203311 12.378843 11.530633 12.554978 41 H 11.191966 9.446553 12.120302 10.521559 11.816797 42 H 9.260776 8.437791 10.372176 9.642050 10.546219 43 H 2.930875 4.299453 4.259559 5.300418 5.284312 44 H 9.807652 8.156984 10.517480 8.991160 10.145365 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266282 3.314914 0.000000 34 H 9.868269 2.595271 1.778606 0.000000 35 H 8.292837 3.058508 4.276905 4.727830 0.000000 36 H 10.020042 2.493837 4.742109 4.532870 1.776047 37 H 9.104533 2.475473 4.896662 4.856705 1.774496 38 H 8.646893 4.034885 2.568280 3.478297 3.477092 39 H 10.482638 4.300060 4.508519 4.619370 3.513610 40 H 13.914133 4.513232 6.141341 4.679409 6.470430 41 H 12.962090 5.791041 6.572840 6.161497 5.545219 42 H 11.825824 4.755012 3.634105 2.541520 6.740105 43 H 6.624504 5.157613 4.669516 5.284485 5.936715 44 H 11.129515 6.907437 4.773918 5.187481 7.119728 45 H 4.583951 6.830162 6.005176 7.066165 6.642447 46 H 4.598457 5.585209 4.269099 5.814495 3.952303 47 H 2.675066 8.948862 7.736552 9.077000 8.160326 48 H 2.675714 8.056743 6.502712 8.162225 6.180861 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813245 0.000000 39 H 3.139692 4.681550 2.399560 0.000000 40 H 4.982725 6.188868 6.023465 4.948185 0.000000 41 H 4.513173 6.280417 4.739083 2.495003 4.297512 42 H 6.247139 7.042431 4.523524 5.259541 4.309730 43 H 6.831112 5.625378 6.642797 8.316922 9.352790 44 H 7.182432 8.308151 3.712031 4.569600 6.816176 45 H 7.950302 6.657681 7.495660 9.291907 11.200533 46 H 5.623907 5.094923 4.210580 5.939481 9.435404 47 H 9.705713 8.494598 8.828937 10.721141 13.289290 48 H 7.925128 7.345287 6.299251 8.004431 11.858901 41 42 43 44 45 41 H 0.000000 42 H 6.047852 0.000000 43 H 10.461531 7.598423 0.000000 44 H 5.549840 4.165655 9.358834 0.000000 45 H 11.635800 9.355430 2.296845 10.330770 0.000000 46 H 8.422866 7.817564 4.765029 7.319107 4.294303 47 H 13.173597 11.225957 4.717143 11.490042 2.455649 48 H 10.456943 10.002994 6.316361 8.896911 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196136591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774806430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003009 -0.000001975 2 9 0.000000303 -0.000001995 -0.000000377 3 9 -0.000000218 0.000001680 0.000000249 4 8 -0.000000242 0.000001377 0.000000520 5 7 0.000000131 -0.000000750 0.000002868 6 7 -0.000000001 -0.000000276 -0.000001343 7 7 -0.000000016 0.000000448 0.000003326 8 7 0.000000256 -0.000000791 0.000004923 9 7 -0.000000278 0.000001748 -0.000000247 10 6 0.000000039 0.000000103 0.000000061 11 6 -0.000000006 -0.000000307 -0.000001584 12 6 0.000000236 -0.000001238 0.000001324 13 6 -0.000000020 0.000000571 0.000000100 14 6 -0.000000197 0.000000993 -0.000002697 15 6 0.000000233 -0.000001078 -0.000001621 16 6 0.000000019 -0.000000582 -0.000000070 17 6 -0.000000316 0.000002046 0.000000394 18 6 0.000000153 -0.000001287 -0.000001523 19 6 0.000000038 -0.000000176 -0.000000086 20 6 -0.000000391 0.000002440 0.000000482 21 6 0.000000132 -0.000001300 0.000003564 22 6 0.000000419 -0.000002852 -0.000001803 23 6 -0.000000215 0.000001327 0.000000146 24 6 0.000000104 -0.000000668 -0.000001227 25 6 -0.000000033 0.000000505 0.000004861 26 6 0.000000198 -0.000001474 -0.000001604 27 6 -0.000000156 0.000000787 -0.000000649 28 6 0.000000072 -0.000000874 -0.000001280 29 6 -0.000000242 0.000001402 -0.000000394 30 6 -0.000000090 0.000000615 -0.000000780 31 6 -0.000000138 0.000001257 -0.000000512 32 1 0.000000134 -0.000001193 -0.000001915 33 1 0.000000226 -0.000001262 0.000001383 34 1 0.000000349 -0.000002226 0.000000935 35 1 -0.000000318 0.000001896 -0.000002360 36 1 -0.000000271 0.000001505 -0.000002685 37 1 -0.000000142 0.000000618 -0.000003861 38 1 -0.000000220 0.000001574 0.000001639 39 1 -0.000000436 0.000002900 0.000000601 40 1 0.000000163 -0.000001065 -0.000000291 41 1 -0.000000536 0.000003610 0.000000694 42 1 0.000000466 -0.000002488 0.000003133 43 1 0.000000549 -0.000003771 -0.000001934 44 1 -0.000000145 0.000001354 0.000005622 45 1 0.000000369 -0.000002563 -0.000002135 46 1 -0.000000219 0.000001414 -0.000000336 47 1 0.000000223 -0.000001485 -0.000001650 48 1 -0.000000392 0.000002539 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 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= 8.05D-11 DEPred=-2.17D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.40986286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37185 0.62815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 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2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 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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 0.000023 0.000004 NO Predicted change in Energy=-3.615038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707126 2.595529 2 9 0 -3.549903 -0.986232 1.770211 3 9 0 -6.992733 -0.953918 -1.394671 4 8 0 -0.814901 0.232463 -1.269221 5 7 0 -2.113596 2.018088 0.699649 6 7 0 1.554229 -1.055082 0.250589 7 7 0 -1.845282 2.724885 -0.422823 8 7 0 -3.653242 3.571441 0.626019 9 7 0 8.627936 0.999042 -1.668079 10 6 0 -1.513029 -0.224063 -0.137166 11 6 0 -0.879504 -1.583709 0.285874 12 6 0 -1.361783 0.816095 1.000580 13 6 0 -2.998513 -0.432738 -0.467573 14 6 0 -0.817894 -2.562570 -0.891171 15 6 0 0.487906 -1.412396 0.896648 16 6 0 -3.943214 -0.798708 0.489572 17 6 0 -3.470735 -0.253400 -1.767723 18 6 0 2.656781 -0.986627 1.076204 19 6 0 -5.286717 -0.979863 0.211896 20 6 0 -4.810253 -0.424960 -2.099527 21 6 0 -3.197498 2.528933 1.301329 22 6 0 2.414575 -1.304199 2.384060 23 6 0 -5.696306 -0.785241 -1.097848 24 6 0 3.951396 -0.574435 0.500174 25 6 0 -2.795502 3.643936 -0.420722 26 6 0 5.149805 -0.724916 1.208811 27 6 0 3.986514 -0.017545 -0.783969 28 6 0 6.354437 -0.319921 0.656945 29 6 0 5.185938 0.388936 -1.347046 30 6 0 6.375603 0.240359 -0.625627 31 6 0 7.621245 0.659728 -1.202528 32 1 0 -1.532490 -2.000840 1.057482 33 1 0 -0.306856 1.078884 1.099832 34 1 0 -1.726897 0.428206 1.950443 35 1 0 -0.157123 -2.177682 -1.668607 36 1 0 -1.813192 -2.713665 -1.315767 37 1 0 -0.436485 -3.528718 -0.552589 38 1 0 -1.008373 1.180233 -1.368703 39 1 0 -2.756865 0.021728 -2.534260 40 1 0 -5.984099 -1.260575 0.990680 41 1 0 -5.164519 -0.283335 -3.113208 42 1 0 -3.605933 2.119136 2.213679 43 1 0 3.099185 -1.311053 3.219135 44 1 0 -2.864365 4.390461 -1.198629 45 1 0 5.151019 -1.173067 2.196214 46 1 0 3.059597 0.094110 -1.333837 47 1 0 7.278062 -0.441119 1.211253 48 1 0 5.205126 0.821858 -2.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602039 4.266568 6.291967 0.000000 5 N 5.072417 3.497859 6.084814 2.958295 0.000000 6 N 2.560201 5.325989 8.704462 3.095217 4.806138 7 N 5.961621 4.635464 6.401120 2.826701 1.353329 8 N 7.156772 4.700238 5.976141 4.774609 2.188342 9 N 9.349083 12.808705 15.744653 9.482294 11.046497 10 C 3.851490 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371219 2.391856 3.829769 12 C 3.662333 2.937445 6.370068 2.406595 1.449333 13 C 5.013326 2.370245 4.133392 2.419359 2.855176 14 C 3.921576 4.126944 6.400774 2.820486 5.019161 15 C 1.745602 4.153147 7.837110 3.015601 4.309853 16 C 5.232681 1.352736 3.588040 3.734034 3.365408 17 C 6.249065 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245364 9.960894 4.363458 5.650363 19 C 6.540183 2.333433 2.343548 4.864215 4.392529 20 C 7.397010 4.108330 2.353686 4.133334 4.590841 21 C 5.939808 3.563765 5.813989 4.190259 1.340830 22 C 1.715963 6.004408 10.143912 5.112466 5.863375 23 C 7.495026 3.587925 1.340626 4.989309 4.891365 24 C 3.982235 7.619190 11.113433 5.147759 6.598870 25 C 7.097434 5.177621 6.301237 4.034956 2.088925 26 C 4.707196 8.721719 12.420620 6.529543 7.780766 27 C 4.968478 8.016220 11.036014 4.832345 6.599717 28 C 6.081088 9.988959 13.518803 7.444102 8.784970 29 C 6.286961 9.376743 12.252573 6.003383 7.754115 30 C 6.760399 10.283980 13.443591 7.219253 8.774006 31 C 8.191658 11.676511 14.704051 8.447222 10.011521 32 H 2.776255 2.367988 6.076459 3.303956 4.076458 33 H 3.337251 3.902751 7.419958 2.566505 2.075225 34 H 3.340760 2.314405 6.389764 3.352057 2.059551 35 H 4.386967 4.975539 6.949691 2.530016 5.200087 36 H 4.788833 3.939981 5.470884 3.111017 5.151856 37 H 3.828908 4.642522 7.093877 3.847499 5.928563 38 H 5.213377 4.583201 6.353569 0.972417 2.490301 39 H 6.455412 4.491476 4.493675 2.327222 3.854531 40 H 6.946832 2.570650 2.607926 5.835831 5.080858 41 H 8.349692 5.191227 2.597194 4.752422 5.398384 42 H 5.817894 3.137373 5.825312 4.845615 2.128279 43 H 2.453023 6.812875 11.102322 6.152060 6.678628 44 H 8.044412 6.180032 6.756052 4.636187 3.129739 45 H 4.441317 8.713348 12.665433 7.041090 8.074516 46 H 4.896150 7.381581 10.106997 3.877505 5.882064 47 H 6.782588 10.856078 14.515833 8.491320 9.721764 48 H 7.107830 9.839698 12.362694 6.142985 8.014901 6 7 8 9 10 6 N 0.000000 7 N 5.128188 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611705 10.687258 12.755684 0.000000 10 C 3.201408 2.981324 4.423666 10.328546 0.000000 11 C 2.490732 4.472019 5.863863 10.043902 1.558509 12 C 3.544985 2.429676 3.603195 10.341649 1.548958 13 C 4.650863 3.361924 4.202150 11.775633 1.536026 14 C 3.033661 5.406668 6.925833 10.124840 2.553497 15 C 1.296962 4.929692 6.485444 8.868650 2.546496 16 C 5.508604 4.201130 4.381883 12.881040 2.574649 17 C 5.474170 3.649799 4.515829 12.163732 2.547977 18 C 1.379111 6.024199 7.797118 6.865032 4.409204 19 C 6.841469 5.096225 4.853257 14.179843 3.864428 20 C 6.813716 4.639387 4.973780 13.520313 3.842252 21 C 6.043850 2.199906 1.323091 12.288159 3.533510 22 C 2.313861 6.500653 7.980037 7.767277 4.790548 23 C 7.379793 5.254240 5.111409 14.446202 4.328699 24 C 2.457585 6.733417 8.662254 5.389544 5.512613 25 C 6.438290 1.321959 1.355227 11.791789 4.084918 26 C 3.735689 7.968350 9.812848 4.831762 6.815854 27 C 2.839508 6.454548 8.557731 4.833001 5.541297 28 C 4.873150 8.813179 10.737658 3.509159 7.908023 29 C 4.222196 7.466518 9.599606 3.510362 6.834891 30 C 5.068685 8.590515 10.641450 2.595248 7.917373 31 C 6.469993 9.720491 11.787100 1.159870 9.238563 32 H 3.327667 4.962018 5.977798 10.939024 2.141144 33 H 2.956123 2.719293 4.199481 9.354048 2.163952 34 H 3.981888 3.304716 3.917249 10.983721 2.197568 35 H 2.805756 5.332638 7.109190 9.341779 2.828501 36 H 4.067418 5.511461 6.830730 11.087177 2.770797 37 H 3.275196 6.411638 7.883458 10.193559 3.500324 38 H 3.766387 1.995258 4.085600 9.642661 1.934789 39 H 5.244086 3.549114 4.836457 11.459456 2.711752 40 H 7.577357 5.917068 5.377197 15.022864 4.726188 41 H 7.553297 5.225409 5.578985 13.927121 4.711021 42 H 6.368411 3.227688 2.152230 12.883719 3.923940 43 H 3.356289 7.348497 8.726871 7.732301 5.806791 44 H 7.160875 2.101082 2.149991 11.991459 4.924088 45 H 4.090999 8.426245 10.123779 5.633806 7.124241 46 H 2.469247 5.639925 7.809934 5.651285 4.737316 47 H 5.836274 9.794345 11.659184 3.490956 8.896552 48 H 4.854580 7.550376 9.738202 3.492778 7.147259 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845164 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910496 18 C 3.672389 4.405041 5.888326 4.292729 2.217552 19 C 4.449003 4.387778 2.448857 4.867453 5.831144 20 C 4.741689 4.800293 2.438388 4.687049 6.166245 21 C 4.828878 2.528658 3.455446 6.032659 5.411103 22 C 3.915542 4.546488 6.180031 4.770691 2.436423 23 C 5.074821 5.075013 2.792774 5.196202 6.528078 24 C 4.939853 5.514875 7.018393 5.351135 3.585405 25 C 5.612360 3.474526 4.081995 6.530924 6.171119 26 C 6.159701 6.694689 8.324105 6.587893 4.722646 27 C 5.222601 5.699461 7.004505 5.437921 4.124359 28 C 7.352875 7.806964 9.420985 7.672579 5.972198 29 C 6.583870 6.968965 8.272476 6.705610 5.509125 30 C 7.536222 7.927368 9.399580 7.724851 6.301896 31 C 8.916899 9.250564 10.701071 9.038762 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622862 34 H 2.745298 1.089039 2.864443 4.224428 3.066537 35 H 2.166711 4.187895 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726464 38 H 3.223911 2.423014 2.715579 3.777948 3.753983 39 H 3.749008 3.882314 2.129819 3.624630 4.935218 40 H 5.163144 5.067392 3.424257 5.650329 6.474468 41 H 5.621929 5.709010 3.422468 5.387533 7.021654 42 H 4.986071 2.864565 3.751018 6.271493 5.564693 43 H 4.950589 5.417286 7.179497 5.814157 3.496140 44 H 6.467930 4.457618 4.880132 7.254461 7.021470 45 H 6.339182 6.913964 8.605738 6.862258 4.846728 46 H 4.577669 5.051669 6.142368 4.721106 3.722662 47 H 8.289013 8.733379 10.412806 8.629325 6.866482 48 H 7.050432 7.368091 8.507789 7.059205 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794997 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505457 4.151519 6.832453 4.226505 4.784588 22 C 6.653277 7.278623 1.367481 8.008333 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897802 7.767525 1.475717 9.251498 9.140419 25 C 4.677923 4.178465 7.308234 5.290168 4.840818 26 C 9.121719 9.132130 2.510229 10.487128 10.499420 27 C 8.069245 7.525553 2.483456 9.376066 8.903919 28 C 10.310135 10.120150 3.780600 11.668336 11.500412 29 C 9.387496 8.690659 3.763104 10.676161 10.057459 30 C 10.430787 9.924643 4.269820 11.755854 11.302141 31 C 11.778241 11.143844 5.705174 13.088329 12.510927 32 H 2.753041 3.846053 4.310333 3.981411 4.815997 33 H 4.137737 4.473028 3.612483 5.461308 5.725209 34 H 2.924298 4.162969 4.688569 4.204465 5.161127 35 H 4.570973 3.833107 4.107389 5.593193 4.990927 36 H 3.385750 3.000769 5.355823 4.171954 3.851600 37 H 4.564670 4.627195 4.322439 5.532256 5.581772 38 H 3.997835 2.877107 4.909807 5.046636 4.191066 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405894 4.636676 7.082457 4.054129 5.150393 43 H 7.570231 8.315722 2.212042 8.914961 9.572488 44 H 5.562500 4.717732 8.035607 6.057866 5.271278 45 H 9.260553 9.533793 2.740512 10.626438 10.873821 46 H 7.291180 6.553949 2.671806 8.555914 7.924030 47 H 11.250144 11.155545 4.655326 12.615968 12.533511 48 H 9.712314 8.760998 4.630356 10.947189 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794147 8.841911 0.000000 24 C 7.834502 2.538385 9.781424 0.000000 25 C 2.090525 7.713348 5.337675 8.010201 0.000000 26 C 8.959552 3.032864 11.088843 1.400356 9.212500 27 C 7.902091 3.763360 9.718275 1.400137 7.715836 28 C 9.988527 4.412963 12.186723 2.421562 10.029701 29 C 9.048507 4.946545 10.948243 2.421653 8.669284 30 C 10.029706 5.208994 12.124596 2.794298 9.784451 31 C 11.260925 6.620425 13.396121 4.229675 10.863946 32 H 4.832241 4.221901 4.843603 5.693701 5.970241 33 H 3.240225 3.838556 6.111541 4.607142 3.883933 34 H 2.645198 4.510104 5.149829 5.945719 4.135851 35 H 6.341658 4.878597 5.739966 4.914665 6.512257 36 H 6.020824 5.792178 4.341068 6.411273 6.495008 37 H 6.910524 4.658426 5.957322 5.393477 7.551775 38 H 3.706795 5.654397 5.090497 5.583088 3.187841 39 H 4.603474 7.258908 3.369686 7.386743 4.193915 40 H 4.714023 8.513586 2.161183 9.971230 6.017760 41 H 5.591615 9.418322 2.143918 9.810258 5.318381 42 H 1.080340 6.927827 4.875579 8.203941 3.149902 43 H 7.620478 1.079855 9.811905 2.943062 8.517500 44 H 3.134654 8.551726 5.900673 8.601785 1.080361 45 H 9.176239 2.746016 11.343091 2.161945 9.653966 46 H 7.212745 4.024186 8.803112 2.146125 6.907765 47 H 10.888833 5.076799 13.182739 3.404426 10.992166 48 H 9.315733 5.884815 11.089128 3.404743 8.698313 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804701 6.146854 8.074004 7.525295 8.390100 33 H 5.748106 4.814965 6.820970 6.052605 6.952380 34 H 7.012043 6.349706 8.218321 7.659130 8.504230 35 H 6.209150 4.755891 7.159600 5.936263 7.043524 36 H 7.668895 6.417824 8.736806 7.656039 8.732635 37 H 6.493879 5.651972 7.607626 6.898609 7.785616 38 H 6.942358 5.169669 7.782332 6.244687 7.480550 39 H 8.779721 6.966938 9.660039 8.039431 9.332345 40 H 11.148916 10.203314 12.378840 11.530636 12.554978 41 H 11.191967 9.446555 12.120303 10.521560 11.816798 42 H 9.260743 8.437805 10.372146 9.642062 10.546209 43 H 2.930870 4.299460 4.259557 5.300425 5.284315 44 H 9.807638 8.157021 10.517469 8.991196 10.145377 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266277 3.314917 0.000000 34 H 9.868262 2.595272 1.778606 0.000000 35 H 8.292836 3.058508 4.276902 4.727829 0.000000 36 H 10.020041 2.493837 4.742108 4.532872 1.776047 37 H 9.104532 2.475473 4.896661 4.856705 1.774496 38 H 8.646898 4.034885 2.568280 3.478298 3.477091 39 H 10.482640 4.300056 4.508519 4.619374 3.513605 40 H 13.914133 4.513233 6.141341 4.679412 6.470436 41 H 12.962092 5.791037 6.572841 6.161502 5.545218 42 H 11.825814 4.755014 3.634101 2.541519 6.740110 43 H 6.624508 5.157613 4.669514 5.284474 5.936717 44 H 11.129528 6.907435 4.773920 5.187480 7.119729 45 H 4.583950 6.830169 6.005142 7.066131 6.642473 46 H 4.598456 5.585202 4.269136 5.814519 3.952264 47 H 2.675066 8.948867 7.736524 9.076972 8.160344 48 H 2.675715 8.056738 6.502734 8.162241 6.180834 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139684 4.681544 2.399559 0.000000 40 H 4.982733 6.188875 6.023460 4.948185 0.000000 41 H 4.513169 6.280413 4.739080 2.495003 4.297512 42 H 6.247149 7.042436 4.523530 5.259559 4.309738 43 H 6.831113 5.625380 6.642800 8.316921 9.352786 44 H 7.182429 8.308150 3.712034 4.569606 6.816158 45 H 7.950326 6.657717 7.495650 9.291908 11.200528 46 H 5.623878 5.094881 4.210613 5.939485 9.435411 47 H 9.705731 8.494624 8.828928 10.721141 13.289285 48 H 7.925105 7.345255 6.299275 8.004434 11.858906 41 42 43 44 45 41 H 0.000000 42 H 6.047874 0.000000 43 H 10.461529 7.598405 0.000000 44 H 5.549837 4.165655 9.358836 0.000000 45 H 11.635803 9.355379 2.296830 10.330739 0.000000 46 H 8.422868 7.817601 4.765039 7.319169 4.294303 47 H 13.173598 11.225913 4.717138 11.490018 2.455648 48 H 10.456945 10.003022 6.316369 8.896968 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196578479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775248391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 978. 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 3.66D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000418 -0.000003018 -0.000002000 2 9 0.000000284 -0.000001993 -0.000000451 3 9 -0.000000303 0.000001671 0.000000224 4 8 -0.000000249 0.000001454 0.000000462 5 7 0.000000263 -0.000000735 0.000002642 6 7 0.000000171 -0.000000293 -0.000001351 7 7 -0.000000126 0.000000366 0.000003790 8 7 0.000000011 -0.000000487 0.000004730 9 7 -0.000000329 0.000001727 -0.000000236 10 6 -0.000000052 0.000000153 0.000000208 11 6 0.000000024 -0.000000329 -0.000001546 12 6 0.000000117 -0.000001009 0.000001282 13 6 -0.000000138 0.000000514 0.000000105 14 6 -0.000000196 0.000000976 -0.000002680 15 6 0.000000012 -0.000001114 -0.000001555 16 6 0.000000159 -0.000000531 -0.000000137 17 6 -0.000000261 0.000002049 0.000000496 18 6 0.000000293 -0.000001293 -0.000001420 19 6 0.000000034 -0.000000189 -0.000000081 20 6 -0.000000359 0.000002452 0.000000434 21 6 0.000000509 -0.000001689 0.000003544 22 6 0.000000437 -0.000002759 -0.000001947 23 6 -0.000000167 0.000001302 0.000000236 24 6 0.000000001 -0.000000671 -0.000001286 25 6 0.000000053 0.000000459 0.000004744 26 6 0.000000093 -0.000001498 -0.000001673 27 6 -0.000000153 0.000000776 -0.000000498 28 6 0.000000143 -0.000000996 -0.000001202 29 6 -0.000000466 0.000001487 -0.000000430 30 6 -0.000000214 0.000000540 -0.000000658 31 6 0.000000174 0.000001370 -0.000000652 32 1 0.000000173 -0.000001208 -0.000001934 33 1 0.000000179 -0.000001299 0.000001393 34 1 0.000000378 -0.000002233 0.000000874 35 1 -0.000000309 0.000001891 -0.000002371 36 1 -0.000000269 0.000001507 -0.000002683 37 1 -0.000000142 0.000000604 -0.000003857 38 1 -0.000000192 0.000001553 0.000001621 39 1 -0.000000442 0.000002914 0.000000613 40 1 0.000000158 -0.000001077 -0.000000286 41 1 -0.000000555 0.000003613 0.000000676 42 1 0.000000369 -0.000002514 0.000003227 43 1 0.000000536 -0.000003766 -0.000001947 44 1 -0.000000154 0.000001399 0.000005631 45 1 0.000000397 -0.000002661 -0.000002168 46 1 -0.000000190 0.000001512 -0.000000297 47 1 0.000000252 -0.000001571 -0.000001708 48 1 -0.000000371 0.000002645 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000081 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= -3.68D-11 DEPred=-3.62D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.35377477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49539 0.50461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 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3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 -0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 -0.00000 0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 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 0.000014 0.000004 NO Predicted change in Energy=-2.466719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707126 2.595530 2 9 0 -3.549902 -0.986226 1.770214 3 9 0 -6.992733 -0.953924 -1.394666 4 8 0 -0.814902 0.232461 -1.269223 5 7 0 -2.113596 2.018090 0.699643 6 7 0 1.554229 -1.055079 0.250591 7 7 0 -1.845283 2.724885 -0.422832 8 7 0 -3.653245 3.571442 0.626008 9 7 0 8.627938 0.999041 -1.668076 10 6 0 -1.513029 -0.224063 -0.137166 11 6 0 -0.879504 -1.583707 0.285876 12 6 0 -1.361783 0.816099 1.000576 13 6 0 -2.998513 -0.432739 -0.467572 14 6 0 -0.817894 -2.562571 -0.891166 15 6 0 0.487906 -1.412393 0.896650 16 6 0 -3.943213 -0.798706 0.489575 17 6 0 -3.470736 -0.253404 -1.767722 18 6 0 2.656781 -0.986626 1.076205 19 6 0 -5.286717 -0.979863 0.211900 20 6 0 -4.810254 -0.424966 -2.099525 21 6 0 -3.197499 2.528936 1.301322 22 6 0 2.414577 -1.304200 2.384061 23 6 0 -5.696306 -0.785246 -1.097845 24 6 0 3.951396 -0.574434 0.500176 25 6 0 -2.795505 3.643934 -0.420733 26 6 0 5.149809 -0.724940 1.208802 27 6 0 3.986511 -0.017519 -0.783957 28 6 0 6.354441 -0.319944 0.656937 29 6 0 5.185935 0.388961 -1.347034 30 6 0 6.375604 0.240360 -0.625625 31 6 0 7.621246 0.659728 -1.202525 32 1 0 -1.532490 -2.000836 1.057485 33 1 0 -0.306855 1.078888 1.099827 34 1 0 -1.726895 0.428212 1.950441 35 1 0 -0.157122 -2.177684 -1.668603 36 1 0 -1.813192 -2.713667 -1.315762 37 1 0 -0.436485 -3.528718 -0.552582 38 1 0 -1.008375 1.180230 -1.368709 39 1 0 -2.756867 0.021721 -2.534260 40 1 0 -5.984098 -1.260574 0.990684 41 1 0 -5.164520 -0.283344 -3.113207 42 1 0 -3.605933 2.119142 2.213673 43 1 0 3.099187 -1.311054 3.219135 44 1 0 -2.864369 4.390456 -1.198643 45 1 0 5.151024 -1.173111 2.196196 46 1 0 3.059592 0.094154 -1.333817 47 1 0 7.278068 -0.441162 1.211237 48 1 0 5.205122 0.821902 -2.340721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602042 4.266568 6.291967 0.000000 5 N 5.072422 3.497858 6.084815 2.958295 0.000000 6 N 2.560201 5.325987 8.704462 3.095217 4.806137 7 N 5.961626 4.635463 6.401120 2.826701 1.353329 8 N 7.156778 4.700236 5.976139 4.774608 2.188342 9 N 9.349083 12.808704 15.744656 9.482297 11.046498 10 C 3.851493 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113079 6.371218 2.391856 3.829768 12 C 3.662338 2.937445 6.370068 2.406595 1.449333 13 C 5.013327 2.370245 4.133392 2.419359 2.855176 14 C 3.921574 4.126945 6.400773 2.820486 5.019161 15 C 1.745602 4.153146 7.837109 3.015603 4.309854 16 C 5.232682 1.352736 3.588040 3.734034 3.365408 17 C 6.249066 3.613902 3.610314 2.745545 3.617928 18 C 2.534771 6.245363 9.960893 4.363460 5.650364 19 C 6.540183 2.333433 2.343548 4.864214 4.392529 20 C 7.397010 4.108330 2.353686 4.133334 4.590841 21 C 5.939814 3.563764 5.813989 4.190258 1.340830 22 C 1.715963 6.004408 10.143912 5.112469 5.863380 23 C 7.495025 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619189 11.113433 5.147761 6.598871 25 C 7.097440 5.177619 6.301235 4.034956 2.088925 26 C 4.707195 8.721721 12.420620 6.529548 7.780778 27 C 4.968477 8.016215 11.036015 4.832343 6.599703 28 C 6.081088 9.988960 13.518804 7.444106 8.784980 29 C 6.286960 9.376738 12.252574 6.003382 7.754103 30 C 6.760399 10.283978 13.443592 7.219255 8.774005 31 C 8.191657 11.676510 14.704053 8.447224 10.011521 32 H 2.776254 2.367988 6.076456 3.303956 4.076458 33 H 3.337258 3.902751 7.419958 2.566505 2.075225 34 H 3.340764 2.314405 6.389765 3.352058 2.059551 35 H 4.386965 4.975539 6.949691 2.530016 5.200087 36 H 4.788831 3.939982 5.470883 3.111016 5.151856 37 H 3.828904 4.642522 7.093875 3.847498 5.928562 38 H 5.213381 4.583200 6.353568 0.972417 2.490301 39 H 6.455414 4.491476 4.493675 2.327221 3.854531 40 H 6.946831 2.570650 2.607926 5.835831 5.080859 41 H 8.349692 5.191227 2.597194 4.752422 5.398385 42 H 5.817899 3.137372 5.825312 4.845615 2.128279 43 H 2.453023 6.812875 11.102322 6.152064 6.678634 44 H 8.044418 6.180030 6.756050 4.636186 3.129739 45 H 4.441317 8.713351 12.665432 7.041096 8.074537 46 H 4.896149 7.381574 10.106998 3.877499 5.882037 47 H 6.782588 10.856081 14.515834 8.491326 9.721780 48 H 7.107829 9.839692 12.362695 6.142982 8.014880 6 7 8 9 10 6 N 0.000000 7 N 5.128187 0.000000 8 N 6.975916 2.255094 0.000000 9 N 7.611705 10.687260 12.755686 0.000000 10 C 3.201408 2.981323 4.423665 10.328547 0.000000 11 C 2.490732 4.472019 5.863862 10.043902 1.558509 12 C 3.544983 2.429676 3.603195 10.341649 1.548958 13 C 4.650863 3.361923 4.202149 11.775635 1.536026 14 C 3.033662 5.406667 6.925831 10.124841 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546497 16 C 5.508603 4.201129 4.381882 12.881040 2.574649 17 C 5.474170 3.649798 4.515828 12.163735 2.547977 18 C 1.379111 6.024202 7.797120 6.865032 4.409205 19 C 6.841468 5.096224 4.853256 14.179844 3.864427 20 C 6.813715 4.639387 4.973779 13.520316 3.842252 21 C 6.043849 2.199906 1.323092 12.288159 3.533509 22 C 2.313862 6.500659 7.980043 7.767277 4.790550 23 C 7.379792 5.254239 5.111408 14.446204 4.328699 24 C 2.457585 6.733419 8.662256 5.389544 5.512613 25 C 6.438290 1.321959 1.355227 11.791792 4.084917 26 C 3.735687 7.968364 9.812864 4.831762 6.815858 27 C 2.839510 6.454535 8.557717 4.833002 5.541294 28 C 4.873148 8.813192 10.737673 3.509159 7.908026 29 C 4.222197 7.466507 9.599593 3.510363 6.834889 30 C 5.068685 8.590516 10.641452 2.595248 7.917374 31 C 6.469993 9.720493 11.787102 1.159870 9.238564 32 H 3.327668 4.962017 5.977797 10.939024 2.141144 33 H 2.956121 2.719293 4.199482 9.354047 2.163952 34 H 3.981886 3.304716 3.917249 10.983719 2.197568 35 H 2.805756 5.332637 7.109189 9.341781 2.828501 36 H 4.067419 5.511460 6.830728 11.087178 2.770797 37 H 3.275197 6.411637 7.883457 10.193561 3.500324 38 H 3.766387 1.995258 4.085600 9.642665 1.934789 39 H 5.244086 3.549113 4.836456 11.459460 2.711753 40 H 7.577356 5.917068 5.377196 15.022864 4.726188 41 H 7.553297 5.225408 5.578984 13.927126 4.711021 42 H 6.368409 3.227688 2.152230 12.883718 3.923939 43 H 3.356289 7.348504 8.726879 7.732299 5.806793 44 H 7.160875 2.101082 2.149991 11.991463 4.924087 45 H 4.090996 8.426268 10.123804 5.633806 7.124245 46 H 2.469251 5.639897 7.809905 5.651286 4.737309 47 H 5.836272 9.794365 11.659206 3.490956 8.896556 48 H 4.854583 7.550354 9.738178 3.492779 7.147254 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869876 2.494856 0.000000 16 C 3.169232 3.087475 1.393743 3.845164 4.491897 17 C 3.563909 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405042 5.888327 4.292729 2.217552 19 C 4.449002 4.387778 2.448857 4.867452 5.831143 20 C 4.741688 4.800294 2.438388 4.687048 6.166244 21 C 4.828877 2.528658 3.455445 6.032658 5.411103 22 C 3.915542 4.546492 6.180032 4.770689 2.436423 23 C 5.074820 5.075014 2.792774 5.196201 6.528077 24 C 4.939853 5.514876 7.018394 5.351135 3.585405 25 C 5.612359 3.474526 4.081993 6.530922 6.171120 26 C 6.159698 6.694698 8.324107 6.587885 4.722644 27 C 5.222604 5.699450 7.004504 5.437931 4.124361 28 C 7.352873 7.806971 9.420987 7.672573 5.972197 29 C 6.583872 6.968955 8.272475 6.705619 5.509126 30 C 7.536222 7.927367 9.399580 7.724852 6.301896 31 C 8.916900 9.250563 10.701072 9.038764 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622863 34 H 2.745299 1.089039 2.864443 4.224429 3.066537 35 H 2.166711 4.187895 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715579 3.777948 3.753985 39 H 3.749008 3.882314 2.129819 3.624630 4.935218 40 H 5.163143 5.067392 3.424257 5.650329 6.474467 41 H 5.621928 5.709011 3.422468 5.387532 7.021654 42 H 4.986071 2.864565 3.751017 6.271493 5.564693 43 H 4.950589 5.417291 7.179498 5.814155 3.496140 44 H 6.467929 4.457618 4.880130 7.254459 7.021471 45 H 6.339178 6.913979 8.605740 6.862243 4.846725 46 H 4.577674 5.051648 6.142364 4.721125 3.722665 47 H 8.289010 8.733391 10.412809 8.629315 6.866481 48 H 7.050435 7.368076 8.507787 7.059220 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505457 4.151518 6.832455 4.226505 4.784587 22 C 6.653277 7.278624 1.367481 8.008333 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767526 1.475717 9.251497 9.140420 25 C 4.677921 4.178464 7.308237 5.290166 4.840816 26 C 9.121720 9.132131 2.510229 10.487128 10.499421 27 C 8.069242 7.525554 2.483456 9.376065 8.903920 28 C 10.310136 10.120152 3.780600 11.668337 11.500413 29 C 9.387494 8.690660 3.763103 10.676160 10.057461 30 C 10.430787 9.924645 4.269819 11.755854 11.302143 31 C 11.778241 11.143847 5.705174 13.088329 12.510930 32 H 2.753039 3.846051 4.310333 3.981409 4.815995 33 H 4.137737 4.473028 3.612485 5.461309 5.725210 34 H 2.924299 4.162970 4.688569 4.204465 5.161128 35 H 4.570974 3.833107 4.107389 5.593193 4.990926 36 H 3.385750 3.000768 5.355823 4.171953 3.851599 37 H 4.564669 4.627194 4.322438 5.532255 5.581771 38 H 3.997835 2.877106 4.909810 5.046636 4.191065 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163362 8.900479 3.399471 1.083103 42 H 3.405894 4.636676 7.082458 4.054129 5.150393 43 H 7.570232 8.315723 2.212041 8.914961 9.572489 44 H 5.562498 4.717729 8.035611 6.057865 5.271275 45 H 9.260555 9.533794 2.740511 10.626439 10.873821 46 H 7.291175 6.553949 2.671806 8.555911 7.924030 47 H 11.250146 11.155547 4.655326 12.615970 12.533512 48 H 9.712311 8.760999 4.630356 10.947187 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 4.794146 8.841911 0.000000 24 C 7.834503 2.538384 9.781424 0.000000 25 C 2.090525 7.713355 5.337674 8.010204 0.000000 26 C 8.959565 3.032865 11.088844 1.400356 9.212516 27 C 7.902077 3.763358 9.718275 1.400137 7.715822 28 C 9.988538 4.412963 12.186725 2.421562 10.029716 29 C 9.048494 4.946543 10.948243 2.421652 8.669271 30 C 10.029705 5.208993 12.124597 2.794297 9.784453 31 C 11.260925 6.620425 13.396123 4.229675 10.863949 32 H 4.832240 4.221901 4.843600 5.693701 5.970240 33 H 3.240225 3.838562 6.111541 4.607142 3.883933 34 H 2.645198 4.510107 5.149830 5.945718 4.135851 35 H 6.341657 4.878596 5.739966 4.914665 6.512256 36 H 6.020823 5.792177 4.341067 6.411273 6.495005 37 H 6.910523 4.658423 5.957321 5.393476 7.551774 38 H 3.706795 5.654403 5.090497 5.583091 3.187840 39 H 4.603474 7.258910 3.369686 7.386744 4.193913 40 H 4.714023 8.513585 2.161183 9.971229 6.017759 41 H 5.591615 9.418323 2.143918 9.810260 5.318380 42 H 1.080340 6.927830 4.875580 8.203941 3.149902 43 H 7.620485 1.079855 9.811905 2.943061 8.517508 44 H 3.134654 8.551733 5.900671 8.601789 1.080361 45 H 9.176261 2.746019 11.343090 2.161945 9.653992 46 H 7.212718 4.024183 8.803111 2.146125 6.907736 47 H 10.888852 5.076800 13.182740 3.404426 10.992189 48 H 9.315711 5.884812 11.089129 3.404743 8.698289 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804699 6.146856 8.074003 7.525297 8.390100 33 H 5.748117 4.814950 6.820979 6.052593 6.952379 34 H 7.012050 6.349695 8.218326 7.659120 8.504228 35 H 6.209142 4.755902 7.159594 5.936273 7.043525 36 H 7.668888 6.417833 8.736800 7.656048 8.732636 37 H 6.493868 5.651985 7.607617 6.898621 7.785617 38 H 6.942367 5.169664 7.782340 6.244683 7.480553 39 H 8.779723 6.966940 9.660041 8.039433 9.332347 40 H 11.148917 10.203312 12.378841 11.530634 12.554978 41 H 11.191968 9.446557 12.120305 10.521563 11.816801 42 H 9.260754 8.437791 10.372156 9.642049 10.546208 43 H 2.930873 4.299456 4.259558 5.300421 5.284313 44 H 9.807656 8.157008 10.517486 8.991184 10.145380 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266276 3.314918 0.000000 34 H 9.868260 2.595273 1.778606 0.000000 35 H 8.292838 3.058508 4.276902 4.727829 0.000000 36 H 10.020042 2.493837 4.742108 4.532872 1.776047 37 H 9.104534 2.475473 4.896662 4.856705 1.774496 38 H 8.646902 4.034885 2.568281 3.478298 3.477091 39 H 10.482643 4.300055 4.508519 4.619375 3.513605 40 H 13.914133 4.513231 6.141341 4.679412 6.470436 41 H 12.962096 5.791035 6.572841 6.161502 5.545218 42 H 11.825813 4.755014 3.634102 2.541519 6.740110 43 H 6.624506 5.157613 4.669520 5.284478 5.936715 44 H 11.129532 6.907433 4.773921 5.187480 7.119727 45 H 4.583951 6.830165 6.005162 7.066145 6.642458 46 H 4.598457 5.585206 4.269109 5.814500 3.952288 47 H 2.675066 8.948864 7.736539 9.076982 8.160334 48 H 2.675715 8.056741 6.502715 8.162226 6.180851 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139683 4.681543 2.399558 0.000000 40 H 4.982733 6.188874 6.023460 4.948185 0.000000 41 H 4.513167 6.280412 4.739079 2.495003 4.297512 42 H 6.247149 7.042435 4.523530 5.259559 4.309739 43 H 6.831111 5.625376 6.642806 8.316924 9.352786 44 H 7.182426 8.308149 3.712033 4.569603 6.816157 45 H 7.950312 6.657696 7.495662 9.291909 11.200528 46 H 5.623896 5.094907 4.210598 5.939487 9.435407 47 H 9.705721 8.494609 8.828940 10.721144 13.289286 48 H 7.925119 7.345274 6.299266 8.004437 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047874 0.000000 43 H 10.461530 7.598410 0.000000 44 H 5.549834 4.165655 9.358845 0.000000 45 H 11.635802 9.355401 2.296838 10.330766 0.000000 46 H 8.422871 7.817575 4.765034 7.319139 4.294303 47 H 13.173600 11.225931 4.717140 11.490043 2.455649 48 H 10.456949 10.003001 6.316365 8.896943 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196268522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774938383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2805 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000409 -0.000003028 -0.000001972 2 9 0.000000308 -0.000002016 -0.000000368 3 9 -0.000000264 0.000001678 0.000000233 4 8 -0.000000218 0.000001422 0.000000495 5 7 0.000000050 -0.000000765 0.000002932 6 7 -0.000000085 -0.000000375 -0.000001323 7 7 0.000000046 0.000000557 0.000003267 8 7 0.000000319 -0.000000834 0.000004888 9 7 -0.000000295 0.000001749 -0.000000252 10 6 0.000000053 0.000000117 0.000000070 11 6 0.000000040 -0.000000323 -0.000001504 12 6 0.000000263 -0.000001284 0.000001216 13 6 -0.000000076 0.000000575 0.000000150 14 6 -0.000000183 0.000000995 -0.000002698 15 6 0.000000274 -0.000001008 -0.000001699 16 6 0.000000072 -0.000000519 -0.000000081 17 6 -0.000000389 0.000002057 0.000000324 18 6 0.000000104 -0.000001253 -0.000001538 19 6 -0.000000072 -0.000000185 -0.000000162 20 6 -0.000000361 0.000002436 0.000000485 21 6 0.000000092 -0.000001334 0.000003594 22 6 0.000000411 -0.000002847 -0.000001738 23 6 -0.000000136 0.000001314 0.000000232 24 6 0.000000135 -0.000000680 -0.000001243 25 6 -0.000000081 0.000000502 0.000004848 26 6 0.000000250 -0.000001432 -0.000001616 27 6 -0.000000128 0.000000783 -0.000000684 28 6 0.000000077 -0.000000842 -0.000001398 29 6 -0.000000134 0.000001398 -0.000000327 30 6 -0.000000113 0.000000597 -0.000000752 31 6 -0.000000213 0.000001233 -0.000000469 32 1 0.000000162 -0.000001228 -0.000001898 33 1 0.000000245 -0.000001265 0.000001394 34 1 0.000000336 -0.000002245 0.000000913 35 1 -0.000000326 0.000001883 -0.000002346 36 1 -0.000000271 0.000001506 -0.000002681 37 1 -0.000000147 0.000000615 -0.000003860 38 1 -0.000000209 0.000001578 0.000001665 39 1 -0.000000417 0.000002909 0.000000630 40 1 0.000000180 -0.000001070 -0.000000279 41 1 -0.000000543 0.000003611 0.000000702 42 1 0.000000451 -0.000002484 0.000003133 43 1 0.000000558 -0.000003761 -0.000001928 44 1 -0.000000123 0.000001366 0.000005641 45 1 0.000000368 -0.000002582 -0.000002129 46 1 -0.000000234 0.000001424 -0.000000332 47 1 0.000000205 -0.000001488 -0.000001665 48 1 -0.000000392 0.000002544 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001546 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 0.000000060 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= 1.91D-11 DEPred=-2.47D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.59451466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55738 0.44262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 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2.10711 A73 2.07713 0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09894 0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 -0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D3 -0.00545 -0.00000 -0.00000 0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.84003 0.00000 0.00000 -0.00000 0.00000 -2.84003 D6 -0.75446 -0.00000 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3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.246610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707129 2.595529 2 9 0 -3.549901 -0.986227 1.770213 3 9 0 -6.992734 -0.953921 -1.394665 4 8 0 -0.814902 0.232461 -1.269224 5 7 0 -2.113595 2.018089 0.699644 6 7 0 1.554229 -1.055080 0.250589 7 7 0 -1.845284 2.724884 -0.422831 8 7 0 -3.653243 3.571442 0.626013 9 7 0 8.627938 0.999043 -1.668074 10 6 0 -1.513029 -0.224063 -0.137167 11 6 0 -0.879504 -1.583708 0.285874 12 6 0 -1.361782 0.816098 1.000576 13 6 0 -2.998514 -0.432739 -0.467572 14 6 0 -0.817894 -2.562571 -0.891169 15 6 0 0.487906 -1.412395 0.896648 16 6 0 -3.943213 -0.798706 0.489575 17 6 0 -3.470736 -0.253403 -1.767722 18 6 0 2.656781 -0.986627 1.076204 19 6 0 -5.286717 -0.979862 0.211900 20 6 0 -4.810255 -0.424964 -2.099525 21 6 0 -3.197496 2.528935 1.301325 22 6 0 2.414576 -1.304201 2.384060 23 6 0 -5.696307 -0.785244 -1.097844 24 6 0 3.951396 -0.574434 0.500175 25 6 0 -2.795504 3.643934 -0.420730 26 6 0 5.149807 -0.724930 1.208807 27 6 0 3.986512 -0.017529 -0.783961 28 6 0 6.354439 -0.319935 0.656941 29 6 0 5.185937 0.388952 -1.347038 30 6 0 6.375603 0.240360 -0.625624 31 6 0 7.621246 0.659729 -1.202524 32 1 0 -1.532491 -2.000838 1.057483 33 1 0 -0.306854 1.078887 1.099826 34 1 0 -1.726894 0.428210 1.950441 35 1 0 -0.157122 -2.177684 -1.668605 36 1 0 -1.813192 -2.713666 -1.315765 37 1 0 -0.436485 -3.528719 -0.552586 38 1 0 -1.008375 1.180230 -1.368709 39 1 0 -2.756868 0.021722 -2.534261 40 1 0 -5.984098 -1.260572 0.990685 41 1 0 -5.164522 -0.283342 -3.113206 42 1 0 -3.605929 2.119141 2.213677 43 1 0 3.099186 -1.311057 3.219134 44 1 0 -2.864369 4.390457 -1.198638 45 1 0 5.151021 -1.173094 2.196203 46 1 0 3.059594 0.094137 -1.333824 47 1 0 7.278066 -0.441145 1.211245 48 1 0 5.205124 0.821886 -2.340728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602042 4.266568 6.291967 0.000000 5 N 5.072421 3.497858 6.084815 2.958295 0.000000 6 N 2.560201 5.325987 8.704462 3.095218 4.806137 7 N 5.961626 4.635462 6.401118 2.826701 1.353329 8 N 7.156776 4.700236 5.976140 4.774609 2.188342 9 N 9.349083 12.808703 15.744656 9.482297 11.046496 10 C 3.851492 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371218 2.391856 3.829769 12 C 3.662337 2.937445 6.370068 2.406595 1.449333 13 C 5.013327 2.370245 4.133392 2.419359 2.855176 14 C 3.921574 4.126946 6.400774 2.820486 5.019161 15 C 1.745602 4.153146 7.837110 3.015603 4.309854 16 C 5.232681 1.352736 3.588040 3.734034 3.365407 17 C 6.249065 3.613902 3.610314 2.745545 3.617928 18 C 2.534771 6.245362 9.960894 4.363461 5.650363 19 C 6.540182 2.333433 2.343548 4.864215 4.392528 20 C 7.397010 4.108330 2.353686 4.133334 4.590841 21 C 5.939812 3.563763 5.813990 4.190259 1.340830 22 C 1.715963 6.004407 10.143911 5.112469 5.863378 23 C 7.495025 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619188 11.113434 5.147762 6.598870 25 C 7.097439 5.177618 6.301234 4.034956 2.088925 26 C 4.707195 8.721719 12.420620 6.529547 7.780772 27 C 4.968477 8.016216 11.036015 4.832345 6.599707 28 C 6.081088 9.988958 13.518804 7.444106 8.784975 29 C 6.286960 9.376739 12.252575 6.003383 7.754106 30 C 6.760399 10.283978 13.443592 7.219256 8.774004 31 C 8.191658 11.676510 14.704054 8.447225 10.011520 32 H 2.776254 2.367988 6.076457 3.303956 4.076458 33 H 3.337258 3.902751 7.419958 2.566505 2.075225 34 H 3.340762 2.314405 6.389765 3.352057 2.059550 35 H 4.386965 4.975540 6.949693 2.530016 5.200087 36 H 4.788831 3.939983 5.470885 3.111015 5.151856 37 H 3.828904 4.642523 7.093876 3.847498 5.928563 38 H 5.213381 4.583200 6.353568 0.972417 2.490301 39 H 6.455414 4.491476 4.493675 2.327221 3.854532 40 H 6.946830 2.570650 2.607926 5.835831 5.080858 41 H 8.349692 5.191227 2.597194 4.752422 5.398385 42 H 5.817896 3.137373 5.825314 4.845616 2.128279 43 H 2.453023 6.812874 11.102322 6.152064 6.678633 44 H 8.044418 6.180029 6.756048 4.636187 3.129739 45 H 4.441317 8.713348 12.665432 7.041095 8.074528 46 H 4.896150 7.381576 10.106999 3.877503 5.882046 47 H 6.782588 10.856078 14.515834 8.491325 9.721773 48 H 7.107830 9.839694 12.362696 6.142984 8.014887 6 7 8 9 10 6 N 0.000000 7 N 5.128187 0.000000 8 N 6.975916 2.255094 0.000000 9 N 7.611705 10.687260 12.755684 0.000000 10 C 3.201408 2.981323 4.423666 10.328547 0.000000 11 C 2.490732 4.472019 5.863863 10.043902 1.558509 12 C 3.544983 2.429676 3.603195 10.341647 1.548958 13 C 4.650863 3.361922 4.202150 11.775635 1.536026 14 C 3.033663 5.406667 6.925833 10.124842 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546497 16 C 5.508603 4.201128 4.381882 12.881040 2.574649 17 C 5.474170 3.649798 4.515830 12.163736 2.547977 18 C 1.379111 6.024201 7.797119 6.865032 4.409205 19 C 6.841468 5.096223 4.853256 14.179844 3.864427 20 C 6.813716 4.639385 4.973781 13.520317 3.842252 21 C 6.043848 2.199906 1.323092 12.288157 3.533510 22 C 2.313862 6.500659 7.980041 7.767277 4.790549 23 C 7.379793 5.254238 5.111409 14.446204 4.328699 24 C 2.457585 6.733419 8.662254 5.389544 5.512613 25 C 6.438290 1.321959 1.355227 11.791791 4.084918 26 C 3.735688 7.968359 9.812856 4.831762 6.815856 27 C 2.839509 6.454540 8.557722 4.833002 5.541295 28 C 4.873149 8.813188 10.737666 3.509159 7.908025 29 C 4.222197 7.466512 9.599597 3.510363 6.834890 30 C 5.068685 8.590516 10.641450 2.595248 7.917373 31 C 6.469993 9.720493 11.787100 1.159870 9.238564 32 H 3.327667 4.962017 5.977797 10.939024 2.141144 33 H 2.956120 2.719293 4.199482 9.354045 2.163952 34 H 3.981885 3.304716 3.917249 10.983717 2.197568 35 H 2.805757 5.332637 7.109190 9.341781 2.828502 36 H 4.067419 5.511460 6.830730 11.087179 2.770796 37 H 3.275198 6.411638 7.883458 10.193562 3.500324 38 H 3.766388 1.995259 4.085601 9.642664 1.934789 39 H 5.244087 3.549113 4.836458 11.459460 2.711752 40 H 7.577356 5.917066 5.377195 15.022864 4.726188 41 H 7.553298 5.225407 5.578986 13.927127 4.711021 42 H 6.368408 3.227688 2.152230 12.883715 3.923940 43 H 3.356289 7.348504 8.726876 7.732300 5.806793 44 H 7.160876 2.101082 2.149991 11.991463 4.924087 45 H 4.090997 8.426260 10.123793 5.633806 7.124243 46 H 2.469249 5.639908 7.809916 5.651286 4.737311 47 H 5.836273 9.794358 11.659196 3.490956 8.896555 48 H 4.854582 7.550363 9.738186 3.492779 7.147256 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845165 4.491897 17 C 3.563910 3.640741 1.394828 3.624662 4.910496 18 C 3.672389 4.405040 5.888327 4.292729 2.217552 19 C 4.449003 4.387778 2.448857 4.867454 5.831143 20 C 4.741689 4.800294 2.438388 4.687049 6.166245 21 C 4.828878 2.528658 3.455446 6.032659 5.411103 22 C 3.915542 4.546490 6.180031 4.770690 2.436423 23 C 5.074821 5.075014 2.792774 5.196202 6.528078 24 C 4.939853 5.514874 7.018394 5.351136 3.585405 25 C 5.612360 3.474526 4.081993 6.530923 6.171120 26 C 6.159699 6.694693 8.324107 6.587889 4.722645 27 C 5.222603 5.699452 7.004505 5.437927 4.124360 28 C 7.352874 7.806966 9.420986 7.672577 5.972197 29 C 6.583871 6.968957 8.272476 6.705616 5.509126 30 C 7.536222 7.927366 9.399580 7.724853 6.301896 31 C 8.916900 9.250562 10.701072 9.038764 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622862 34 H 2.745298 1.089039 2.864443 4.224428 3.066536 35 H 2.166711 4.187895 3.544125 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726464 38 H 3.223912 2.423014 2.715579 3.777948 3.753985 39 H 3.749008 3.882314 2.129819 3.624630 4.935218 40 H 5.163143 5.067392 3.424257 5.650330 6.474467 41 H 5.621928 5.709010 3.422468 5.387533 7.021654 42 H 4.986071 2.864565 3.751019 6.271494 5.564692 43 H 4.950589 5.417289 7.179498 5.814155 3.496140 44 H 6.467929 4.457618 4.880130 7.254460 7.021471 45 H 6.339180 6.913972 8.605739 6.862249 4.846726 46 H 4.577672 5.051655 6.142366 4.721118 3.722664 47 H 8.289011 8.733385 10.412808 8.629320 6.866482 48 H 7.050434 7.368080 8.507788 7.059215 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151520 6.832453 4.226505 4.784589 22 C 6.653276 7.278624 1.367481 8.008332 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767526 1.475717 9.251497 9.140421 25 C 4.677920 4.178464 7.308236 5.290165 4.840816 26 C 9.121719 9.132132 2.510229 10.487127 10.499422 27 C 8.069243 7.525555 2.483456 9.376065 8.903921 28 C 10.310135 10.120153 3.780600 11.668337 11.500414 29 C 9.387495 8.690661 3.763103 10.676161 10.057462 30 C 10.430787 9.924646 4.269820 11.755854 11.302144 31 C 11.778241 11.143847 5.705174 13.088329 12.510930 32 H 2.753039 3.846051 4.310333 3.981409 4.815995 33 H 4.137737 4.473028 3.612483 5.461308 5.725210 34 H 2.924299 4.162970 4.688566 4.204466 5.161128 35 H 4.570975 3.833108 4.107389 5.593194 4.990928 36 H 3.385752 3.000768 5.355823 4.171955 3.851599 37 H 4.564670 4.627194 4.322439 5.532256 5.581771 38 H 3.997834 2.877106 4.909810 5.046635 4.191065 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405895 4.636678 7.082455 4.054131 5.150396 43 H 7.570231 8.315723 2.212041 8.914960 9.572489 44 H 5.562497 4.717730 8.035610 6.057863 5.271275 45 H 9.260554 9.533795 2.740512 10.626438 10.873821 46 H 7.291177 6.553950 2.671806 8.555913 7.924032 47 H 11.250145 11.155547 4.655326 12.615969 12.533513 48 H 9.712312 8.761001 4.630356 10.947188 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 4.794147 8.841911 0.000000 24 C 7.834501 2.538384 9.781424 0.000000 25 C 2.090525 7.713354 5.337673 8.010203 0.000000 26 C 8.959557 3.032864 11.088844 1.400356 9.212510 27 C 7.902081 3.763359 9.718276 1.400137 7.715828 28 C 9.988531 4.412963 12.186725 2.421562 10.029711 29 C 9.048497 4.946544 10.948244 2.421652 8.669276 30 C 10.029703 5.208993 12.124598 2.794298 9.784453 31 C 11.260923 6.620425 13.396123 4.229675 10.863948 32 H 4.832241 4.221900 4.843601 5.693701 5.970240 33 H 3.240224 3.838560 6.111541 4.607140 3.883933 34 H 2.645198 4.510105 5.149830 5.945716 4.135851 35 H 6.341658 4.878596 5.739967 4.914666 6.512257 36 H 6.020825 5.792177 4.341069 6.411273 6.495006 37 H 6.910524 4.658424 5.957322 5.393477 7.551775 38 H 3.706796 5.654402 5.090497 5.583091 3.187841 39 H 4.603476 7.258910 3.369686 7.386745 4.193915 40 H 4.714023 8.513584 2.161183 9.971229 6.017757 41 H 5.591617 9.418323 2.143918 9.810261 5.318380 42 H 1.080340 6.927827 4.875582 8.203938 3.149902 43 H 7.620481 1.079855 9.811905 2.943062 8.517507 44 H 3.134654 8.551732 5.900670 8.601789 1.080361 45 H 9.176250 2.746018 11.343090 2.161945 9.653982 46 H 7.212727 4.024185 8.803113 2.146125 6.907747 47 H 10.888842 5.076800 13.182740 3.404426 10.992180 48 H 9.315718 5.884813 11.089130 3.404744 8.698299 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146855 8.074003 7.525296 8.390100 33 H 5.748111 4.814954 6.820973 6.052595 6.952377 34 H 7.012044 6.349697 8.218321 7.659121 8.504226 35 H 6.209146 4.755899 7.159597 5.936270 7.043526 36 H 7.668891 6.417830 8.736803 7.656045 8.732637 37 H 6.493873 5.651981 7.607621 6.898618 7.785618 38 H 6.942365 5.169667 7.782338 6.244685 7.480553 39 H 8.779724 6.966941 9.660042 8.039434 9.332348 40 H 11.148916 10.203313 12.378840 11.530635 12.554978 41 H 11.191969 9.446558 12.120306 10.521565 11.816802 42 H 9.260746 8.437794 10.372148 9.642051 10.546205 43 H 2.930872 4.299458 4.259557 5.300423 5.284314 44 H 9.807650 8.157014 10.517481 8.991190 10.145380 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266274 3.314918 0.000000 34 H 9.868258 2.595273 1.778606 0.000000 35 H 8.292838 3.058508 4.276901 4.727829 0.000000 36 H 10.020043 2.493837 4.742108 4.532872 1.776047 37 H 9.104535 2.475473 4.896661 4.856704 1.774496 38 H 8.646901 4.034885 2.568281 3.478298 3.477091 39 H 10.482644 4.300055 4.508519 4.619375 3.513606 40 H 13.914133 4.513232 6.141341 4.679412 6.470438 41 H 12.962097 5.791035 6.572841 6.161502 5.545219 42 H 11.825810 4.755014 3.634101 2.541519 6.740111 43 H 6.624507 5.157612 4.669519 5.284475 5.936715 44 H 11.129532 6.907433 4.773921 5.187480 7.119729 45 H 4.583951 6.830167 6.005153 7.066137 6.642465 46 H 4.598457 5.585205 4.269117 5.814505 3.952280 47 H 2.675066 8.948865 7.736531 9.076975 8.160339 48 H 2.675715 8.056740 6.502720 8.162229 6.180846 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139682 4.681543 2.399558 0.000000 40 H 4.982734 6.188875 6.023460 4.948185 0.000000 41 H 4.513168 6.280412 4.739079 2.495003 4.297512 42 H 6.247151 7.042436 4.523531 5.259561 4.309740 43 H 6.831112 5.625377 6.642806 8.316924 9.352785 44 H 7.182427 8.308149 3.712034 4.569604 6.816155 45 H 7.950318 6.657705 7.495659 9.291910 11.200527 46 H 5.623890 5.094898 4.210604 5.939488 9.435409 47 H 9.705725 8.494616 8.828937 10.721145 13.289285 48 H 7.925115 7.345268 6.299270 8.004438 11.858905 41 42 43 44 45 41 H 0.000000 42 H 6.047877 0.000000 43 H 10.461530 7.598406 0.000000 44 H 5.549834 4.165655 9.358844 0.000000 45 H 11.635803 9.355389 2.296835 10.330757 0.000000 46 H 8.422872 7.817583 4.765036 7.319152 4.294303 47 H 13.173601 11.225920 4.717139 11.490035 2.455649 48 H 10.456950 10.003006 6.316367 8.896954 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196215765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774885658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 746. 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 746. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2866 1257. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000003021 -0.000001960 2 9 0.000000312 -0.000002005 -0.000000363 3 9 -0.000000235 0.000001670 0.000000238 4 8 -0.000000213 0.000001401 0.000000505 5 7 0.000000077 -0.000000825 0.000002998 6 7 -0.000000112 -0.000000359 -0.000001313 7 7 0.000000104 0.000000625 0.000003211 8 7 0.000000332 -0.000000916 0.000004871 9 7 -0.000000322 0.000001730 -0.000000242 10 6 0.000000063 0.000000129 0.000000048 11 6 0.000000036 -0.000000336 -0.000001511 12 6 0.000000283 -0.000001324 0.000001257 13 6 -0.000000037 0.000000588 0.000000167 14 6 -0.000000184 0.000001012 -0.000002691 15 6 0.000000324 -0.000000995 -0.000001720 16 6 0.000000026 -0.000000547 -0.000000066 17 6 -0.000000397 0.000002057 0.000000303 18 6 0.000000054 -0.000001295 -0.000001594 19 6 -0.000000039 -0.000000188 -0.000000146 20 6 -0.000000371 0.000002434 0.000000493 21 6 -0.000000008 -0.000001233 0.000003578 22 6 0.000000415 -0.000002838 -0.000001705 23 6 -0.000000162 0.000001320 0.000000206 24 6 0.000000176 -0.000000665 -0.000001217 25 6 -0.000000113 0.000000526 0.000004882 26 6 0.000000254 -0.000001517 -0.000001630 27 6 -0.000000147 0.000000867 -0.000000658 28 6 0.000000090 -0.000000927 -0.000001375 29 6 -0.000000200 0.000001479 -0.000000345 30 6 -0.000000161 0.000000579 -0.000000726 31 6 -0.000000096 0.000001275 -0.000000523 32 1 0.000000144 -0.000001218 -0.000001904 33 1 0.000000241 -0.000001255 0.000001390 34 1 0.000000328 -0.000002236 0.000000929 35 1 -0.000000327 0.000001883 -0.000002349 36 1 -0.000000274 0.000001504 -0.000002685 37 1 -0.000000148 0.000000618 -0.000003859 38 1 -0.000000219 0.000001577 0.000001649 39 1 -0.000000415 0.000002913 0.000000624 40 1 0.000000178 -0.000001071 -0.000000283 41 1 -0.000000537 0.000003607 0.000000701 42 1 0.000000470 -0.000002500 0.000003114 43 1 0.000000565 -0.000003761 -0.000001924 44 1 -0.000000120 0.000001349 0.000005637 45 1 0.000000373 -0.000002641 -0.000002164 46 1 -0.000000245 0.000001480 -0.000000307 47 1 0.000000223 -0.000001553 -0.000001693 48 1 -0.000000397 0.000002603 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000060 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= -1.82D-11 DEPred=-8.25D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.27859279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52538 0.47462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.227096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707130 2.595529 2 9 0 -3.549902 -0.986221 1.770215 3 9 0 -6.992733 -0.953922 -1.394665 4 8 0 -0.814902 0.232461 -1.269225 5 7 0 -2.113595 2.018090 0.699643 6 7 0 1.554228 -1.055079 0.250590 7 7 0 -1.845286 2.724884 -0.422833 8 7 0 -3.653244 3.571441 0.626013 9 7 0 8.627938 0.999044 -1.668073 10 6 0 -1.513028 -0.224063 -0.137168 11 6 0 -0.879504 -1.583707 0.285875 12 6 0 -1.361781 0.816099 1.000575 13 6 0 -2.998513 -0.432738 -0.467572 14 6 0 -0.817895 -2.562571 -0.891167 15 6 0 0.487906 -1.412394 0.896648 16 6 0 -3.943213 -0.798703 0.489575 17 6 0 -3.470736 -0.253406 -1.767723 18 6 0 2.656781 -0.986627 1.076204 19 6 0 -5.286717 -0.979859 0.211900 20 6 0 -4.810254 -0.424967 -2.099525 21 6 0 -3.197496 2.528936 1.301325 22 6 0 2.414576 -1.304203 2.384060 23 6 0 -5.696306 -0.785244 -1.097844 24 6 0 3.951396 -0.574434 0.500176 25 6 0 -2.795507 3.643933 -0.420732 26 6 0 5.149808 -0.724936 1.208804 27 6 0 3.986511 -0.017523 -0.783959 28 6 0 6.354440 -0.319940 0.656939 29 6 0 5.185936 0.388959 -1.347034 30 6 0 6.375603 0.240361 -0.625624 31 6 0 7.621246 0.659730 -1.202523 32 1 0 -1.532491 -2.000837 1.057484 33 1 0 -0.306853 1.078888 1.099823 34 1 0 -1.726891 0.428211 1.950440 35 1 0 -0.157123 -2.177686 -1.668604 36 1 0 -1.813193 -2.713667 -1.315763 37 1 0 -0.436486 -3.528719 -0.552583 38 1 0 -1.008376 1.180229 -1.368711 39 1 0 -2.756867 0.021718 -2.534262 40 1 0 -5.984098 -1.260568 0.990686 41 1 0 -5.164521 -0.283347 -3.113207 42 1 0 -3.605927 2.119142 2.213678 43 1 0 3.099187 -1.311059 3.219134 44 1 0 -2.864374 4.390455 -1.198641 45 1 0 5.151022 -1.173105 2.196199 46 1 0 3.059593 0.094148 -1.333820 47 1 0 7.278067 -0.441155 1.211241 48 1 0 5.205123 0.821897 -2.340723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602043 4.266568 6.291967 0.000000 5 N 5.072423 3.497854 6.084815 2.958296 0.000000 6 N 2.560201 5.325988 8.704462 3.095218 4.806136 7 N 5.961629 4.635458 6.401116 2.826702 1.353329 8 N 7.156777 4.700230 5.976139 4.774610 2.188342 9 N 9.349083 12.808703 15.744656 9.482297 11.046495 10 C 3.851493 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371218 2.391856 3.829768 12 C 3.662339 2.937444 6.370069 2.406595 1.449334 13 C 5.013328 2.370245 4.133392 2.419359 2.855176 14 C 3.921573 4.126948 6.400773 2.820486 5.019161 15 C 1.745602 4.153147 7.837109 3.015603 4.309854 16 C 5.232682 1.352736 3.588039 3.734034 3.365405 17 C 6.249065 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245363 9.960893 4.363461 5.650363 19 C 6.540182 2.333433 2.343548 4.864214 4.392527 20 C 7.397009 4.108330 2.353686 4.133334 4.590843 21 C 5.939813 3.563758 5.813991 4.190260 1.340830 22 C 1.715963 6.004408 10.143911 5.112470 5.863380 23 C 7.495025 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619188 11.113433 5.147761 6.598870 25 C 7.097442 5.177613 6.301232 4.034957 2.088925 26 C 4.707195 8.721720 12.420620 6.529548 7.780775 27 C 4.968477 8.016215 11.036015 4.832343 6.599704 28 C 6.081088 9.988959 13.518803 7.444106 8.784977 29 C 6.286960 9.376738 12.252575 6.003382 7.754103 30 C 6.760399 10.283977 13.443592 7.219255 8.774003 31 C 8.191657 11.676509 14.704054 8.447224 10.011519 32 H 2.776254 2.367990 6.076456 3.303956 4.076457 33 H 3.337261 3.902751 7.419959 2.566504 2.075226 34 H 3.340763 2.314404 6.389767 3.352057 2.059551 35 H 4.386964 4.975541 6.949692 2.530016 5.200087 36 H 4.788830 3.939985 5.470883 3.111015 5.151856 37 H 3.828902 4.642526 7.093875 3.847499 5.928562 38 H 5.213383 4.583199 6.353567 0.972417 2.490302 39 H 6.455413 4.491476 4.493675 2.327221 3.854534 40 H 6.946831 2.570650 2.607926 5.835831 5.080856 41 H 8.349692 5.191227 2.597194 4.752422 5.398387 42 H 5.817896 3.137368 5.825317 4.845617 2.128278 43 H 2.453023 6.812875 11.102322 6.152065 6.678635 44 H 8.044421 6.180024 6.756045 4.636188 3.129739 45 H 4.441317 8.713350 12.665431 7.041096 8.074532 46 H 4.896149 7.381574 10.106998 3.877500 5.882040 47 H 6.782588 10.856079 14.515833 8.491326 9.721776 48 H 7.107829 9.839692 12.362696 6.142983 8.014881 6 7 8 9 10 6 N 0.000000 7 N 5.128188 0.000000 8 N 6.975915 2.255094 0.000000 9 N 7.611705 10.687261 12.755684 0.000000 10 C 3.201407 2.981323 4.423665 10.328546 0.000000 11 C 2.490732 4.472019 5.863862 10.043902 1.558509 12 C 3.544981 2.429676 3.603195 10.341645 1.548958 13 C 4.650862 3.361921 4.202148 11.775634 1.536027 14 C 3.033663 5.406667 6.925832 10.124843 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546497 16 C 5.508603 4.201125 4.381878 12.881040 2.574649 17 C 5.474169 3.649798 4.515831 12.163735 2.547977 18 C 1.379111 6.024203 7.797119 6.865032 4.409204 19 C 6.841468 5.096220 4.853252 14.179844 3.864428 20 C 6.813715 4.639385 4.973782 13.520316 3.842252 21 C 6.043847 2.199907 1.323091 12.288156 3.533510 22 C 2.313862 6.500662 7.980042 7.767277 4.790550 23 C 7.379792 5.254236 5.111408 14.446204 4.328699 24 C 2.457585 6.733421 8.662255 5.389544 5.512613 25 C 6.438290 1.321959 1.355227 11.791793 4.084917 26 C 3.735687 7.968364 9.812860 4.831762 6.815857 27 C 2.839510 6.454538 8.557718 4.833002 5.541294 28 C 4.873149 8.813192 10.737669 3.509159 7.908025 29 C 4.222197 7.466510 9.599594 3.510363 6.834888 30 C 5.068685 8.590518 10.641450 2.595248 7.917373 31 C 6.469993 9.720494 11.787100 1.159870 9.238563 32 H 3.327668 4.962017 5.977795 10.939025 2.141144 33 H 2.956118 2.719294 4.199482 9.354042 2.163952 34 H 3.981883 3.304716 3.917248 10.983714 2.197568 35 H 2.805757 5.332638 7.109190 9.341782 2.828501 36 H 4.067419 5.511459 6.830729 11.087180 2.770796 37 H 3.275198 6.411638 7.883457 10.193563 3.500324 38 H 3.766388 1.995259 4.085602 9.642665 1.934789 39 H 5.244085 3.549115 4.836461 11.459460 2.711752 40 H 7.577356 5.917062 5.377190 15.022864 4.726189 41 H 7.553296 5.225408 5.578989 13.927126 4.711021 42 H 6.368406 3.227688 2.152230 12.883713 3.923940 43 H 3.356289 7.348508 8.726878 7.732300 5.806794 44 H 7.160877 2.101082 2.149991 11.991466 4.924087 45 H 4.090997 8.426267 10.123799 5.633806 7.124244 46 H 2.469250 5.639902 7.809909 5.651286 4.737309 47 H 5.836273 9.794364 11.659201 3.490956 8.896555 48 H 4.854583 7.550359 9.738181 3.492779 7.147254 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845166 4.491897 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672388 4.405040 5.888326 4.292729 2.217552 19 C 4.449003 4.387778 2.448857 4.867454 5.831143 20 C 4.741688 4.800295 2.438388 4.687047 6.166244 21 C 4.828877 2.528658 3.455446 6.032659 5.411102 22 C 3.915542 4.546491 6.180032 4.770689 2.436423 23 C 5.074820 5.075014 2.792774 5.196201 6.528077 24 C 4.939853 5.514873 7.018393 5.351136 3.585405 25 C 5.612360 3.474526 4.081991 6.530923 6.171121 26 C 6.159699 6.694694 8.324107 6.587887 4.722644 27 C 5.222604 5.699448 7.004504 5.437930 4.124360 28 C 7.352873 7.806967 9.420986 7.672575 5.972197 29 C 6.583872 6.968953 8.272475 6.705619 5.509126 30 C 7.536222 7.927364 9.399580 7.724853 6.301896 31 C 8.916900 9.250560 10.701071 9.038765 7.719117 32 H 1.093512 2.822677 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622863 34 H 2.745298 1.089040 2.864444 4.224428 3.066534 35 H 2.166711 4.187895 3.544125 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777948 3.753986 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163144 5.067392 3.424257 5.650331 6.474467 41 H 5.621927 5.709012 3.422468 5.387530 7.021653 42 H 4.986070 2.864565 3.751019 6.271493 5.564691 43 H 4.950589 5.417290 7.179498 5.814154 3.496140 44 H 6.467929 4.457618 4.880128 7.254460 7.021472 45 H 6.339179 6.913975 8.605739 6.862246 4.846726 46 H 4.577673 5.051648 6.142364 4.721123 3.722664 47 H 8.289011 8.733386 10.412809 8.629318 6.866481 48 H 7.050435 7.368074 8.507787 7.059219 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794997 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151522 6.832453 4.226504 4.784591 22 C 6.653277 7.278624 1.367481 8.008333 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767526 1.475717 9.251497 9.140420 25 C 4.677916 4.178464 7.308238 5.290161 4.840816 26 C 9.121719 9.132131 2.510229 10.487128 10.499421 27 C 8.069242 7.525554 2.483456 9.376065 8.903921 28 C 10.310135 10.120152 3.780600 11.668337 11.500413 29 C 9.387494 8.690660 3.763103 10.676160 10.057461 30 C 10.430786 9.924645 4.269820 11.755854 11.302143 31 C 11.778241 11.143847 5.705174 13.088329 12.510930 32 H 2.753040 3.846050 4.310333 3.981409 4.815994 33 H 4.137737 4.473028 3.612483 5.461309 5.725210 34 H 2.924300 4.162971 4.688564 4.204467 5.161130 35 H 4.570975 3.833107 4.107389 5.593194 4.990926 36 H 3.385753 3.000766 5.355823 4.171956 3.851597 37 H 4.564671 4.627193 4.322439 5.532256 5.581769 38 H 3.997833 2.877105 4.909811 5.046634 4.191064 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405893 4.636681 7.082454 4.054131 5.150399 43 H 7.570231 8.315723 2.212041 8.914961 9.572489 44 H 5.562493 4.717729 8.035613 6.057858 5.271274 45 H 9.260554 9.533794 2.740512 10.626438 10.873821 46 H 7.291176 6.553949 2.671806 8.555911 7.924031 47 H 11.250146 11.155547 4.655326 12.615969 12.533512 48 H 9.712311 8.761000 4.630356 10.947187 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794148 8.841911 0.000000 24 C 7.834500 2.538385 9.781424 0.000000 25 C 2.090525 7.713357 5.337670 8.010205 0.000000 26 C 8.959560 3.032864 11.088843 1.400356 9.212515 27 C 7.902077 3.763358 9.718275 1.400137 7.715826 28 C 9.988533 4.412963 12.186724 2.421562 10.029715 29 C 9.048493 4.946544 10.948244 2.421652 8.669275 30 C 10.029702 5.208993 12.124597 2.794297 9.784454 31 C 11.260922 6.620425 13.396123 4.229675 10.863950 32 H 4.832239 4.221900 4.843600 5.693701 5.970239 33 H 3.240225 3.838563 6.111541 4.607139 3.883934 34 H 2.645198 4.510104 5.149832 5.945714 4.135851 35 H 6.341659 4.878595 5.739966 4.914666 6.512258 36 H 6.020824 5.792177 4.341068 6.411274 6.495005 37 H 6.910523 4.658422 5.957321 5.393478 7.551775 38 H 3.706797 5.654405 5.090496 5.583092 3.187842 39 H 4.603479 7.258910 3.369686 7.386744 4.193917 40 H 4.714020 8.513585 2.161183 9.971229 6.017752 41 H 5.591620 9.418323 2.143918 9.810260 5.318381 42 H 1.080340 6.927827 4.875584 8.203936 3.149902 43 H 7.620483 1.079855 9.811905 2.943061 8.517510 44 H 3.134654 8.551736 5.900666 8.601792 1.080361 45 H 9.176255 2.746018 11.343090 2.161945 9.653989 46 H 7.212720 4.024184 8.803112 2.146125 6.907742 47 H 10.888846 5.076800 13.182740 3.404426 10.992187 48 H 9.315712 5.884813 11.089130 3.404744 8.698294 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804699 6.146855 8.074003 7.525297 8.390100 33 H 5.748113 4.814948 6.820974 6.052590 6.952375 34 H 7.012044 6.349692 8.218320 7.659116 8.504223 35 H 6.209144 4.755902 7.159596 5.936274 7.043527 36 H 7.668890 6.417833 8.736802 7.656048 8.732637 37 H 6.493871 5.651986 7.607620 6.898622 7.785619 38 H 6.942367 5.169666 7.782340 6.244684 7.480553 39 H 8.779723 6.966940 9.660041 8.039433 9.332348 40 H 11.148916 10.203312 12.378840 11.530634 12.554977 41 H 11.191968 9.446558 12.120305 10.521564 11.816802 42 H 9.260747 8.437789 10.372149 9.642046 10.546203 43 H 2.930872 4.299457 4.259558 5.300422 5.284314 44 H 9.807656 8.157013 10.517487 8.991189 10.145384 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266272 3.314919 0.000000 34 H 9.868255 2.595272 1.778606 0.000000 35 H 8.292839 3.058508 4.276901 4.727828 0.000000 36 H 10.020044 2.493837 4.742108 4.532872 1.776047 37 H 9.104536 2.475473 4.896662 4.856704 1.774496 38 H 8.646902 4.034885 2.568280 3.478298 3.477091 39 H 10.482644 4.300053 4.508520 4.619376 3.513603 40 H 13.914133 4.513232 6.141342 4.679414 6.470438 41 H 12.962096 5.791034 6.572842 6.161504 5.545217 42 H 11.825808 4.755013 3.634101 2.541518 6.740111 43 H 6.624506 5.157612 4.669522 5.284475 5.936714 44 H 11.129535 6.907432 4.773921 5.187480 7.119729 45 H 4.583951 6.830166 6.005157 7.066138 6.642461 46 H 4.598457 5.585206 4.269108 5.814498 3.952286 47 H 2.675066 8.948865 7.736534 9.076976 8.160336 48 H 2.675715 8.056741 6.502713 8.162223 6.180851 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139679 4.681540 2.399558 0.000000 40 H 4.982735 6.188876 6.023459 4.948185 0.000000 41 H 4.513165 6.280410 4.739078 2.495003 4.297512 42 H 6.247150 7.042435 4.523532 5.259565 4.309738 43 H 6.831111 5.625376 6.642809 8.316924 9.352785 44 H 7.182426 8.308149 3.712035 4.569606 6.816149 45 H 7.950315 6.657700 7.495662 9.291909 11.200528 46 H 5.623894 5.094905 4.210601 5.939487 9.435408 47 H 9.705723 8.494613 8.828939 10.721144 13.289285 48 H 7.925119 7.345274 6.299268 8.004437 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047882 0.000000 43 H 10.461530 7.598406 0.000000 44 H 5.549835 4.165655 9.358849 0.000000 45 H 11.635802 9.355392 2.296836 10.330765 0.000000 46 H 8.422871 7.817576 4.765035 7.319147 4.294303 47 H 13.173600 11.225922 4.717140 11.490043 2.455649 48 H 10.456950 10.003000 6.316366 8.896951 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196513471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775183307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000002998 -0.000001963 2 9 0.000000308 -0.000002061 -0.000000409 3 9 -0.000000279 0.000001696 0.000000231 4 8 -0.000000224 0.000001426 0.000000485 5 7 0.000000136 -0.000000929 0.000002940 6 7 0.000000029 -0.000000394 -0.000001287 7 7 0.000000082 0.000000589 0.000003327 8 7 0.000000322 -0.000000765 0.000004784 9 7 -0.000000346 0.000001735 -0.000000240 10 6 0.000000034 0.000000127 0.000000095 11 6 0.000000030 -0.000000349 -0.000001521 12 6 0.000000243 -0.000001283 0.000001245 13 6 -0.000000068 0.000000544 0.000000177 14 6 -0.000000188 0.000001006 -0.000002681 15 6 0.000000209 -0.000001043 -0.000001693 16 6 0.000000077 -0.000000554 -0.000000075 17 6 -0.000000387 0.000002092 0.000000332 18 6 0.000000160 -0.000001269 -0.000001547 19 6 -0.000000037 -0.000000229 -0.000000166 20 6 -0.000000375 0.000002491 0.000000488 21 6 0.000000043 -0.000001285 0.000003480 22 6 0.000000434 -0.000002772 -0.000001817 23 6 -0.000000130 0.000001302 0.000000244 24 6 0.000000081 -0.000000671 -0.000001252 25 6 -0.000000113 0.000000548 0.000004963 26 6 0.000000170 -0.000001363 -0.000001591 27 6 -0.000000143 0.000000672 -0.000000633 28 6 0.000000088 -0.000000823 -0.000001208 29 6 -0.000000314 0.000001326 -0.000000458 30 6 -0.000000218 0.000000550 -0.000000686 31 6 0.000000099 0.000001331 -0.000000608 32 1 0.000000154 -0.000001221 -0.000001916 33 1 0.000000224 -0.000001258 0.000001399 34 1 0.000000327 -0.000002236 0.000000913 35 1 -0.000000321 0.000001890 -0.000002358 36 1 -0.000000274 0.000001504 -0.000002686 37 1 -0.000000143 0.000000611 -0.000003865 38 1 -0.000000199 0.000001583 0.000001650 39 1 -0.000000422 0.000002940 0.000000631 40 1 0.000000183 -0.000001091 -0.000000284 41 1 -0.000000546 0.000003640 0.000000701 42 1 0.000000429 -0.000002534 0.000003165 43 1 0.000000552 -0.000003751 -0.000001932 44 1 -0.000000103 0.000001365 0.000005650 45 1 0.000000369 -0.000002542 -0.000002112 46 1 -0.000000200 0.000001387 -0.000000345 47 1 0.000000224 -0.000001448 -0.000001652 48 1 -0.000000368 0.000002515 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000726 RMS 0.000000153 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.41D-11 DEPred=-5.23D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.11735935D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26854 0.73146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 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3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 -0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.059330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707127 2.595531 2 9 0 -3.549902 -0.986236 1.770212 3 9 0 -6.992734 -0.953919 -1.394668 4 8 0 -0.814901 0.232460 -1.269222 5 7 0 -2.113596 2.018089 0.699644 6 7 0 1.554228 -1.055080 0.250590 7 7 0 -1.845278 2.724884 -0.422829 8 7 0 -3.653241 3.571443 0.626008 9 7 0 8.627936 0.999043 -1.668078 10 6 0 -1.513029 -0.224065 -0.137166 11 6 0 -0.879504 -1.583709 0.285877 12 6 0 -1.361784 0.816096 1.000578 13 6 0 -2.998514 -0.432740 -0.467572 14 6 0 -0.817895 -2.562573 -0.891166 15 6 0 0.487906 -1.412395 0.896650 16 6 0 -3.943214 -0.798711 0.489573 17 6 0 -3.470736 -0.253399 -1.767721 18 6 0 2.656781 -0.986626 1.076205 19 6 0 -5.286717 -0.979866 0.211897 20 6 0 -4.810254 -0.424959 -2.099525 21 6 0 -3.197499 2.528935 1.301321 22 6 0 2.414576 -1.304199 2.384061 23 6 0 -5.696306 -0.785243 -1.097846 24 6 0 3.951395 -0.574434 0.500175 25 6 0 -2.795498 3.643935 -0.420731 26 6 0 5.149807 -0.724930 1.208805 27 6 0 3.986511 -0.017528 -0.783962 28 6 0 6.354439 -0.319935 0.656939 29 6 0 5.185935 0.388953 -1.347039 30 6 0 6.375602 0.240361 -0.625626 31 6 0 7.621245 0.659730 -1.202527 32 1 0 -1.532490 -2.000839 1.057486 33 1 0 -0.306857 1.078884 1.099831 34 1 0 -1.726899 0.428208 1.950442 35 1 0 -0.157124 -2.177687 -1.668603 36 1 0 -1.813193 -2.713669 -1.315761 37 1 0 -0.436485 -3.528720 -0.552582 38 1 0 -1.008371 1.180230 -1.368704 39 1 0 -2.756867 0.021730 -2.534258 40 1 0 -5.984098 -1.260580 0.990681 41 1 0 -5.164521 -0.283332 -3.113206 42 1 0 -3.605937 2.119141 2.213670 43 1 0 3.099187 -1.311053 3.219135 44 1 0 -2.864359 4.390459 -1.198639 45 1 0 5.151022 -1.173094 2.196202 46 1 0 3.059592 0.094139 -1.333824 47 1 0 7.278066 -0.441145 1.211242 48 1 0 5.205122 0.821888 -2.340729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602040 4.266568 6.291967 0.000000 5 N 5.072421 3.497865 6.084814 2.958295 0.000000 6 N 2.560201 5.325987 8.704463 3.095216 4.806137 7 N 5.961623 4.635470 6.401122 2.826701 1.353329 8 N 7.156777 4.700247 5.976139 4.774607 2.188342 9 N 9.349083 12.808705 15.744654 9.482295 11.046496 10 C 3.851492 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113077 6.371220 2.391856 3.829769 12 C 3.662336 2.937447 6.370067 2.406596 1.449334 13 C 5.013328 2.370245 4.133392 2.419359 2.855176 14 C 3.921575 4.126939 6.400775 2.820487 5.019161 15 C 1.745602 4.153145 7.837111 3.015601 4.309854 16 C 5.232682 1.352736 3.588040 3.734034 3.365411 17 C 6.249067 3.613902 3.610313 2.745546 3.617924 18 C 2.534771 6.245363 9.960894 4.363458 5.650363 19 C 6.540184 2.333433 2.343548 4.864215 4.392531 20 C 7.397012 4.108330 2.353686 4.133334 4.590838 21 C 5.939814 3.563773 5.813986 4.190258 1.340830 22 C 1.715963 6.004408 10.143913 5.112467 5.863378 23 C 7.495027 3.587925 1.340626 4.989309 4.891365 24 C 3.982235 7.619189 11.113433 5.147759 6.598869 25 C 7.097437 5.177629 6.301238 4.034955 2.088925 26 C 4.707196 8.721720 12.420620 6.529545 7.780772 27 C 4.968477 8.016216 11.036014 4.832342 6.599706 28 C 6.081088 9.988959 13.518803 7.444103 8.784975 29 C 6.286960 9.376740 12.252573 6.003381 7.754105 30 C 6.760399 10.283979 13.443591 7.219253 8.774004 31 C 8.191658 11.676511 14.704052 8.447222 10.011519 32 H 2.776254 2.367984 6.076460 3.303956 4.076458 33 H 3.337254 3.902753 7.419957 2.566506 2.075225 34 H 3.340765 2.314406 6.389761 3.352058 2.059551 35 H 4.386966 4.975535 6.949692 2.530016 5.200087 36 H 4.788831 3.939975 5.470885 3.111017 5.151856 37 H 3.828905 4.642516 7.093878 3.847499 5.928563 38 H 5.213377 4.583203 6.353571 0.972417 2.490300 39 H 6.455415 4.491476 4.493675 2.327221 3.854526 40 H 6.946832 2.570650 2.607926 5.835831 5.080862 41 H 8.349695 5.191227 2.597194 4.752422 5.398380 42 H 5.817901 3.137381 5.825307 4.845614 2.128279 43 H 2.453023 6.812876 11.102324 6.152062 6.678632 44 H 8.044415 6.180040 6.756055 4.636185 3.129739 45 H 4.441317 8.713350 12.665433 7.041092 8.074528 46 H 4.896150 7.381576 10.106997 3.877500 5.882044 47 H 6.782588 10.856080 14.515834 8.491322 9.721773 48 H 7.107830 9.839694 12.362694 6.142982 8.014885 6 7 8 9 10 6 N 0.000000 7 N 5.128184 0.000000 8 N 6.975915 2.255094 0.000000 9 N 7.611705 10.687254 12.755681 0.000000 10 C 3.201407 2.981324 4.423666 10.328546 0.000000 11 C 2.490732 4.472020 5.863863 10.043902 1.558509 12 C 3.544984 2.429676 3.603195 10.341649 1.548958 13 C 4.650863 3.361926 4.202150 11.775634 1.536027 14 C 3.033663 5.406668 6.925832 10.124842 2.553497 15 C 1.296962 4.929691 6.485444 8.868650 2.546496 16 C 5.508603 4.201135 4.381888 12.881040 2.574649 17 C 5.474170 3.649797 4.515823 12.163733 2.547977 18 C 1.379111 6.024197 7.797118 6.865032 4.409204 19 C 6.841468 5.096229 4.853261 14.179844 3.864428 20 C 6.813716 4.639386 4.973774 13.520314 3.842253 21 C 6.043849 2.199907 1.323091 12.288158 3.533510 22 C 2.313862 6.500654 7.980040 7.767277 4.790549 23 C 7.379793 5.254242 5.111408 14.446202 4.328699 24 C 2.457585 6.733414 8.662253 5.389544 5.512612 25 C 6.438287 1.321959 1.355227 11.791784 4.084919 26 C 3.735688 7.968354 9.812855 4.831762 6.815856 27 C 2.839509 6.454534 8.557718 4.833002 5.541295 28 C 4.873149 8.813183 10.737664 3.509159 7.908024 29 C 4.222197 7.466505 9.599593 3.510363 6.834889 30 C 5.068685 8.590510 10.641447 2.595248 7.917373 31 C 6.469994 9.720486 11.787097 1.159870 9.238563 32 H 3.327667 4.962019 5.977799 10.939025 2.141144 33 H 2.956121 2.719292 4.199482 9.354048 2.163952 34 H 3.981889 3.304716 3.917249 10.983723 2.197568 35 H 2.805757 5.332637 7.109189 9.341782 2.828501 36 H 4.067419 5.511462 6.830730 11.087179 2.770796 37 H 3.275198 6.411638 7.883458 10.193562 3.500324 38 H 3.766383 1.995257 4.085598 9.642659 1.934790 39 H 5.244087 3.549109 4.836448 11.459457 2.711752 40 H 7.577356 5.917074 5.377204 15.022864 4.726188 41 H 7.553298 5.225406 5.578976 13.927123 4.711021 42 H 6.368411 3.227688 2.152230 12.883720 3.923940 43 H 3.356289 7.348499 8.726876 7.732300 5.806792 44 H 7.160871 2.101082 2.149991 11.991452 4.924088 45 H 4.090997 8.426255 10.123793 5.633806 7.124243 46 H 2.469250 5.639902 7.809911 5.651286 4.737310 47 H 5.836273 9.794353 11.659195 3.490956 8.896554 48 H 4.854582 7.550356 9.738181 3.492779 7.147255 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845161 4.491897 17 C 3.563912 3.640739 1.394828 3.624666 4.910498 18 C 3.672389 4.405041 5.888326 4.292729 2.217552 19 C 4.449002 4.387778 2.448857 4.867451 5.831144 20 C 4.741691 4.800292 2.438388 4.687052 6.166246 21 C 4.828878 2.528658 3.455445 6.032658 5.411104 22 C 3.915542 4.546491 6.180032 4.770690 2.436423 23 C 5.074822 5.075012 2.792774 5.196202 6.528079 24 C 4.939853 5.514876 7.018393 5.351136 3.585405 25 C 5.612360 3.474526 4.081996 6.530924 6.171119 26 C 6.159699 6.694695 8.324106 6.587889 4.722645 27 C 5.222603 5.699454 7.004504 5.437928 4.124360 28 C 7.352874 7.806968 9.420986 7.672576 5.972197 29 C 6.583872 6.968959 8.272475 6.705617 5.509126 30 C 7.536222 7.927368 9.399580 7.724853 6.301896 31 C 8.916900 9.250564 10.701071 9.038765 7.719117 32 H 1.093512 2.822676 2.633241 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622861 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187895 3.544123 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726464 38 H 3.223911 2.423013 2.715581 3.777949 3.753981 39 H 3.749012 3.882311 2.129819 3.624636 4.935220 40 H 5.163142 5.067392 3.424257 5.650326 6.474467 41 H 5.621931 5.709008 3.422468 5.387538 7.021656 42 H 4.986072 2.864566 3.751015 6.271493 5.564695 43 H 4.950589 5.417289 7.179498 5.814156 3.496140 44 H 6.467930 4.457618 4.880134 7.254461 7.021469 45 H 6.339179 6.913974 8.605739 6.862249 4.846726 46 H 4.577673 5.051656 6.142364 4.721120 3.722664 47 H 8.289011 8.733387 10.412808 8.629320 6.866481 48 H 7.050435 7.368081 8.507787 7.059216 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151513 6.832455 4.226507 4.784582 22 C 6.653277 7.278625 1.367481 8.008334 8.548320 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897801 7.767525 1.475717 9.251497 9.140420 25 C 4.677928 4.178462 7.308232 5.290173 4.840815 26 C 9.121720 9.132131 2.510229 10.487128 10.499422 27 C 8.069242 7.525553 2.483456 9.376065 8.903920 28 C 10.310135 10.120152 3.780600 11.668337 11.500413 29 C 9.387494 8.690659 3.763104 10.676160 10.057459 30 C 10.430786 9.924644 4.269820 11.755854 11.302142 31 C 11.778241 11.143846 5.705174 13.088329 12.510928 32 H 2.753039 3.846055 4.310333 3.981410 4.816000 33 H 4.137737 4.473027 3.612483 5.461308 5.725208 34 H 2.924298 4.162967 4.688571 4.204463 5.161124 35 H 4.570971 3.833110 4.107390 5.593191 4.990929 36 H 3.385747 3.000774 5.355823 4.171951 3.851604 37 H 4.564667 4.627199 4.322440 5.532254 5.581776 38 H 3.997837 2.877108 4.909805 5.046639 4.191067 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405895 4.636669 7.082460 4.054129 5.150386 43 H 7.570232 8.315724 2.212042 8.914962 9.572490 44 H 5.562506 4.717729 8.035604 6.057873 5.271276 45 H 9.260555 9.533795 2.740512 10.626439 10.873822 46 H 7.291176 6.553948 2.671806 8.555911 7.924030 47 H 11.250146 11.155546 4.655326 12.615969 12.533512 48 H 9.712311 8.760998 4.630356 10.947187 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 4.794144 8.841912 0.000000 24 C 7.834502 2.538385 9.781424 0.000000 25 C 2.090525 7.713350 5.337676 8.010198 0.000000 26 C 8.959560 3.032864 11.088844 1.400356 9.212505 27 C 7.902081 3.763359 9.718275 1.400137 7.715821 28 C 9.988534 4.412963 12.186724 2.421562 10.029705 29 C 9.048497 4.946544 10.948242 2.421652 8.669269 30 C 10.029704 5.208993 12.124596 2.794298 9.784446 31 C 11.260924 6.620425 13.396122 4.229675 10.863941 32 H 4.832242 4.221900 4.843604 5.693701 5.970242 33 H 3.240225 3.838559 6.111540 4.607142 3.883932 34 H 2.645198 4.510109 5.149826 5.945721 4.135851 35 H 6.341657 4.878597 5.739966 4.914666 6.512256 36 H 6.020823 5.792178 4.341069 6.411274 6.495008 37 H 6.910524 4.658424 5.957323 5.393478 7.551775 38 H 3.706794 5.654397 5.090499 5.583085 3.187839 39 H 4.603466 7.258910 3.369687 7.386744 4.193908 40 H 4.714028 8.513586 2.161184 9.971230 6.017767 41 H 5.591607 9.418324 2.143918 9.810260 5.318376 42 H 1.080340 6.927833 4.875575 8.203943 3.149902 43 H 7.620484 1.079855 9.811906 2.943062 8.517502 44 H 3.134654 8.551727 5.900676 8.601781 1.080361 45 H 9.176254 2.746018 11.343091 2.161945 9.653978 46 H 7.212726 4.024184 8.803111 2.146125 6.907740 47 H 10.888845 5.076800 13.182740 3.404426 10.992175 48 H 9.315716 5.884813 11.089128 3.404744 8.698291 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146855 8.074003 7.525296 8.390100 33 H 5.748113 4.814956 6.820976 6.052598 6.952380 34 H 7.012050 6.349701 8.218327 7.659125 8.504231 35 H 6.209146 4.755900 7.159597 5.936272 7.043526 36 H 7.668891 6.417831 8.736803 7.656046 8.732637 37 H 6.493873 5.651982 7.607621 6.898619 7.785618 38 H 6.942359 5.169661 7.782332 6.244679 7.480547 39 H 8.779722 6.966938 9.660040 8.039431 9.332346 40 H 11.148917 10.203312 12.378840 11.530634 12.554978 41 H 11.191969 9.446556 12.120304 10.521562 11.816800 42 H 9.260753 8.437797 10.372154 9.642054 10.546210 43 H 2.930872 4.299458 4.259558 5.300423 5.284314 44 H 9.807642 8.157005 10.517472 8.991179 10.145371 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266277 3.314916 0.000000 34 H 9.868263 2.595272 1.778606 0.000000 35 H 8.292839 3.058508 4.276903 4.727829 0.000000 36 H 10.020043 2.493837 4.742108 4.532871 1.776047 37 H 9.104535 2.475473 4.896661 4.856705 1.774496 38 H 8.646896 4.034885 2.568280 3.478297 3.477091 39 H 10.482641 4.300059 4.508518 4.619371 3.513611 40 H 13.914133 4.513231 6.141341 4.679411 6.470433 41 H 12.962094 5.791041 6.572839 6.161498 5.545222 42 H 11.825815 4.755015 3.634102 2.541520 6.740110 43 H 6.624507 5.157612 4.669517 5.284480 5.936716 44 H 11.129521 6.907435 4.773920 5.187481 7.119728 45 H 4.583951 6.830166 6.005154 7.066143 6.642464 46 H 4.598457 5.585205 4.269119 5.814508 3.952281 47 H 2.675066 8.948865 7.736534 9.076982 8.160338 48 H 2.675715 8.056740 6.502723 8.162233 6.180847 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813244 0.000000 39 H 3.139691 4.681550 2.399558 0.000000 40 H 4.982729 6.188871 6.023463 4.948185 0.000000 41 H 4.513174 6.280419 4.739080 2.495003 4.297512 42 H 6.247148 7.042436 4.523528 5.259551 4.309741 43 H 6.831112 5.625378 6.642800 8.316924 9.352787 44 H 7.182430 8.308150 3.712032 4.569598 6.816167 45 H 7.950318 6.657704 7.495653 9.291909 11.200528 46 H 5.623891 5.094900 4.210598 5.939485 9.435408 47 H 9.705725 8.494616 8.828931 10.721143 13.289286 48 H 7.925116 7.345270 6.299264 8.004435 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047865 0.000000 43 H 10.461531 7.598412 0.000000 44 H 5.549832 4.165655 9.358838 0.000000 45 H 11.635803 9.355396 2.296835 10.330750 0.000000 46 H 8.422869 7.817584 4.765036 7.319142 4.294303 47 H 13.173600 11.225927 4.717139 11.490027 2.455649 48 H 10.456946 10.003008 6.316367 8.896943 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195601454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774271393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003034 -0.000002006 2 9 0.000000287 -0.000001979 -0.000000448 3 9 -0.000000263 0.000001665 0.000000239 4 8 -0.000000236 0.000001444 0.000000537 5 7 0.000000243 -0.000000787 0.000002670 6 7 0.000000182 -0.000000263 -0.000001425 7 7 -0.000000171 0.000000339 0.000003795 8 7 0.000000023 -0.000000510 0.000004844 9 7 -0.000000155 0.000001798 -0.000000308 10 6 -0.000000086 0.000000164 0.000000143 11 6 0.000000001 -0.000000334 -0.000001586 12 6 0.000000129 -0.000001000 0.000001319 13 6 -0.000000124 0.000000530 0.000000098 14 6 -0.000000195 0.000000986 -0.000002678 15 6 -0.000000048 -0.000001124 -0.000001497 16 6 0.000000114 -0.000000519 -0.000000167 17 6 -0.000000214 0.000002016 0.000000543 18 6 0.000000314 -0.000001321 -0.000001381 19 6 0.000000115 -0.000000171 -0.000000012 20 6 -0.000000356 0.000002440 0.000000432 21 6 0.000000526 -0.000001608 0.000003523 22 6 0.000000401 -0.000002770 -0.000001926 23 6 -0.000000252 0.000001321 0.000000182 24 6 0.000000005 -0.000000657 -0.000001263 25 6 0.000000062 0.000000443 0.000004656 26 6 0.000000163 -0.000001495 -0.000001634 27 6 -0.000000108 0.000000783 -0.000000571 28 6 0.000000174 -0.000000812 -0.000001447 29 6 -0.000000165 0.000001424 -0.000000347 30 6 -0.000000002 0.000000632 -0.000000787 31 6 -0.000000504 0.000001123 -0.000000341 32 1 0.000000165 -0.000001194 -0.000001938 33 1 0.000000184 -0.000001295 0.000001400 34 1 0.000000380 -0.000002231 0.000000866 35 1 -0.000000308 0.000001891 -0.000002381 36 1 -0.000000256 0.000001511 -0.000002682 37 1 -0.000000142 0.000000606 -0.000003859 38 1 -0.000000217 0.000001545 0.000001604 39 1 -0.000000461 0.000002890 0.000000598 40 1 0.000000138 -0.000001063 -0.000000292 41 1 -0.000000550 0.000003603 0.000000664 42 1 0.000000414 -0.000002517 0.000003215 43 1 0.000000530 -0.000003767 -0.000001961 44 1 -0.000000161 0.000001419 0.000005609 45 1 0.000000375 -0.000002604 -0.000002132 46 1 -0.000000215 0.000001441 -0.000000337 47 1 0.000000189 -0.000001509 -0.000001671 48 1 -0.000000398 0.000002553 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000046 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= 4.55D-12 DEPred=-2.06D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.00929170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75445 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 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-0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.299348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707142 2.595520 2 9 0 -3.549901 -0.986213 1.770214 3 9 0 -6.992735 -0.953913 -1.394663 4 8 0 -0.814903 0.232465 -1.269229 5 7 0 -2.113592 2.018087 0.699651 6 7 0 1.554228 -1.055082 0.250585 7 7 0 -1.845295 2.724881 -0.422827 8 7 0 -3.653239 3.571441 0.626041 9 7 0 8.627939 0.999047 -1.668068 10 6 0 -1.513028 -0.224062 -0.137172 11 6 0 -0.879505 -1.583709 0.285864 12 6 0 -1.361776 0.816095 1.000574 13 6 0 -2.998513 -0.432735 -0.467574 14 6 0 -0.817895 -2.562567 -0.891183 15 6 0 0.487905 -1.412400 0.896640 16 6 0 -3.943214 -0.798696 0.489574 17 6 0 -3.470736 -0.253405 -1.767725 18 6 0 2.656780 -0.986632 1.076201 19 6 0 -5.286718 -0.979850 0.211901 20 6 0 -4.810255 -0.424965 -2.099526 21 6 0 -3.197484 2.528935 1.301347 22 6 0 2.414573 -1.304213 2.384055 23 6 0 -5.696308 -0.785237 -1.097844 24 6 0 3.951395 -0.574437 0.500175 25 6 0 -2.795515 3.643932 -0.420714 26 6 0 5.149801 -0.724895 1.208824 27 6 0 3.986518 -0.017568 -0.783977 28 6 0 6.354433 -0.319898 0.656960 29 6 0 5.185943 0.388914 -1.347052 30 6 0 6.375604 0.240361 -0.625622 31 6 0 7.621247 0.659732 -1.202520 32 1 0 -1.532492 -2.000842 1.057471 33 1 0 -0.306847 1.078885 1.099818 34 1 0 -1.726881 0.428204 1.950440 35 1 0 -0.157121 -2.177678 -1.668617 36 1 0 -1.813192 -2.713659 -1.315781 37 1 0 -0.436487 -3.528717 -0.552604 38 1 0 -1.008382 1.180233 -1.368714 39 1 0 -2.756868 0.021715 -2.534265 40 1 0 -5.984099 -1.260555 0.990688 41 1 0 -5.164522 -0.283347 -3.113209 42 1 0 -3.605906 2.119140 2.213704 43 1 0 3.099182 -1.311074 3.219131 44 1 0 -2.864390 4.390455 -1.198622 45 1 0 5.151012 -1.173028 2.196234 46 1 0 3.059604 0.094070 -1.333854 47 1 0 7.278055 -0.441077 1.211278 48 1 0 5.205135 0.821820 -2.340755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602045 4.266568 6.291966 0.000000 5 N 5.072420 3.497843 6.084815 2.958298 0.000000 6 N 2.560201 5.325989 8.704462 3.095221 4.806135 7 N 5.961631 4.635443 6.401104 2.826702 1.353329 8 N 7.156771 4.700215 5.976146 4.774616 2.188342 9 N 9.349084 12.808701 15.744658 9.482298 11.046493 10 C 3.851492 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113087 6.371217 2.391856 3.829768 12 C 3.662336 2.937440 6.370071 2.406595 1.449333 13 C 5.013325 2.370245 4.133392 2.419358 2.855176 14 C 3.921574 4.126958 6.400775 2.820484 5.019161 15 C 1.745602 4.153149 7.837108 3.015605 4.309853 16 C 5.232679 1.352736 3.588039 3.734034 3.365399 17 C 6.249062 3.613901 3.610313 2.745545 3.617936 18 C 2.534771 6.245361 9.960893 4.363464 5.650361 19 C 6.540179 2.333433 2.343548 4.864214 4.392522 20 C 7.397005 4.108330 2.353686 4.133333 4.590848 21 C 5.939804 3.563747 5.814003 4.190266 1.340830 22 C 1.715963 6.004405 10.143908 5.112472 5.863376 23 C 7.495021 3.587925 1.340626 4.989309 4.891366 24 C 3.982236 7.619187 11.113434 5.147764 6.598867 25 C 7.097441 5.177596 6.301224 4.034961 2.088925 26 C 4.707195 8.721712 12.420619 6.529546 7.780751 27 C 4.968479 8.016220 11.036018 4.832353 6.599727 28 C 6.081088 9.988951 13.518803 7.444104 8.784956 29 C 6.286962 9.376742 12.252578 6.003390 7.754122 30 C 6.760400 10.283976 13.443593 7.219258 8.774002 31 C 8.191659 11.676507 14.704055 8.447226 10.011517 32 H 2.776254 2.367998 6.076452 3.303955 4.076457 33 H 3.337264 3.902750 7.419960 2.566501 2.075226 34 H 3.340754 2.314403 6.389772 3.352057 2.059550 35 H 4.386965 4.975550 6.949696 2.530015 5.200088 36 H 4.788831 3.939999 5.470886 3.111012 5.151857 37 H 3.828904 4.642538 7.093876 3.847497 5.928562 38 H 5.213388 4.583194 6.353561 0.972417 2.490306 39 H 6.455410 4.491476 4.493675 2.327221 3.854545 40 H 6.946828 2.570650 2.607926 5.835830 5.080848 41 H 8.349687 5.191227 2.597195 4.752421 5.398395 42 H 5.817882 3.137362 5.825340 4.845623 2.128278 43 H 2.453022 6.812870 11.102317 6.152068 6.678630 44 H 8.044422 6.180005 6.756030 4.636190 3.129739 45 H 4.441316 8.713339 12.665431 7.041092 8.074494 46 H 4.896152 7.381586 10.107003 3.877517 5.882087 47 H 6.782587 10.856068 14.515833 8.491322 9.721744 48 H 7.107832 9.839700 12.362700 6.142993 8.014917 6 7 8 9 10 6 N 0.000000 7 N 5.128193 0.000000 8 N 6.975916 2.255094 0.000000 9 N 7.611705 10.687271 12.755684 0.000000 10 C 3.201408 2.981320 4.423668 10.328545 0.000000 11 C 2.490733 4.472018 5.863863 10.043902 1.558509 12 C 3.544978 2.429676 3.603195 10.341640 1.548958 13 C 4.650863 3.361912 4.202153 11.775635 1.536026 14 C 3.033663 5.406664 6.925836 10.124841 2.553497 15 C 1.296962 4.929697 6.485443 8.868650 2.546497 16 C 5.508604 4.201111 4.381873 12.881039 2.574649 17 C 5.474169 3.649794 4.515847 12.163737 2.547977 18 C 1.379111 6.024209 7.797116 6.865032 4.409204 19 C 6.841469 5.096205 4.853248 14.179844 3.864427 20 C 6.813716 4.639379 4.973798 13.520319 3.842252 21 C 6.043844 2.199906 1.323091 12.288149 3.533514 22 C 2.313861 6.500666 7.980035 7.767279 4.790549 23 C 7.379793 5.254224 5.111414 14.446205 4.328699 24 C 2.457585 6.733428 8.662252 5.389544 5.512612 25 C 6.438295 1.321959 1.355227 11.791802 4.084917 26 C 3.735691 7.968351 9.812831 4.831761 6.815851 27 C 2.839505 6.454572 8.557747 4.833002 5.541300 28 C 4.873151 8.813181 10.737643 3.509159 7.908020 29 C 4.222194 7.466542 9.599620 3.510363 6.834893 30 C 5.068685 8.590527 10.641449 2.595248 7.917372 31 C 6.469993 9.720503 11.787100 1.159870 9.238562 32 H 3.327668 4.962014 5.977795 10.939024 2.141143 33 H 2.956115 2.719297 4.199481 9.354035 2.163952 34 H 3.981875 3.304716 3.917248 10.983704 2.197569 35 H 2.805757 5.332636 7.109196 9.341780 2.828502 36 H 4.067420 5.511454 6.830735 11.087178 2.770796 37 H 3.275199 6.411635 7.883460 10.193562 3.500324 38 H 3.766395 1.995260 4.085608 9.642671 1.934789 39 H 5.244085 3.549119 4.836484 11.459463 2.711752 40 H 7.577358 5.917045 5.377180 15.022863 4.726189 41 H 7.553297 5.225405 5.579010 13.927130 4.711021 42 H 6.368399 3.227688 2.152230 12.883699 3.923946 43 H 3.356289 7.348513 8.726870 7.732304 5.806792 44 H 7.160884 2.101082 2.149991 11.991482 4.924086 45 H 4.091004 8.426238 10.123751 5.633805 7.124236 46 H 2.469241 5.639963 7.809966 5.651286 4.737322 47 H 5.836277 9.794341 11.659160 3.490956 8.896548 48 H 4.854577 7.550407 9.738228 3.492779 7.147262 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169236 3.087474 1.393743 3.845173 4.491898 17 C 3.563905 3.640745 1.394828 3.624655 4.910494 18 C 3.672389 4.405035 5.888326 4.292730 2.217552 19 C 4.449004 4.387778 2.448857 4.867460 5.831143 20 C 4.741685 4.800298 2.438388 4.687044 6.166242 21 C 4.828879 2.528658 3.455454 6.032663 5.411100 22 C 3.915542 4.546486 6.180030 4.770690 2.436423 23 C 5.074819 5.075016 2.792775 5.196203 6.528076 24 C 4.939854 5.514867 7.018394 5.351137 3.585405 25 C 5.612359 3.474526 4.081987 6.530923 6.171123 26 C 6.159703 6.694673 8.324103 6.587902 4.722647 27 C 5.222599 5.699462 7.004509 5.437913 4.124358 28 C 7.352877 7.806948 9.420983 7.672588 5.972199 29 C 6.583868 6.968963 8.272479 6.705604 5.509124 30 C 7.536222 7.927359 9.399580 7.724852 6.301896 31 C 8.916899 9.250555 10.701072 9.038763 7.719117 32 H 1.093512 2.822679 2.633237 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181558 2.622863 34 H 2.745297 1.089039 2.864448 4.224428 3.066528 35 H 2.166711 4.187893 3.544127 1.090488 2.753589 36 H 2.171135 4.245992 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423017 2.715574 3.777945 3.753991 39 H 3.749001 3.882321 2.129819 3.624617 4.935215 40 H 5.163147 5.067391 3.424257 5.650340 6.474468 41 H 5.621922 5.709016 3.422468 5.387524 7.021651 42 H 4.986073 2.864565 3.751033 6.271500 5.564685 43 H 4.950589 5.417285 7.179496 5.814155 3.496140 44 H 6.467928 4.457618 4.880121 7.254459 7.021476 45 H 6.339188 6.913943 8.605735 6.862274 4.846732 46 H 4.577664 5.051680 6.142374 4.721088 3.722659 47 H 8.289016 8.733359 10.412804 8.629337 6.866484 48 H 7.050428 7.368095 8.507794 7.059194 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628677 6.794997 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151540 6.832445 4.226506 4.784610 22 C 6.653274 7.278622 1.367481 8.008329 8.548316 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251497 9.140421 25 C 4.677904 4.178469 7.308241 5.290147 4.840817 26 C 9.121715 9.132131 2.510229 10.487124 10.499422 27 C 8.069247 7.525558 2.483456 9.376069 8.903924 28 C 10.310131 10.120152 3.780601 11.668334 11.500414 29 C 9.387498 8.690664 3.763104 10.676164 10.057464 30 C 10.430786 9.924647 4.269820 11.755854 11.302145 31 C 11.778240 11.143849 5.705174 13.088329 12.510932 32 H 2.753041 3.846044 4.310333 3.981409 4.815988 33 H 4.137737 4.473030 3.612479 5.461309 5.725212 34 H 2.924302 4.162977 4.688554 4.204470 5.161136 35 H 4.570982 3.833105 4.107390 5.593201 4.990925 36 H 3.385762 3.000759 5.355824 4.171964 3.851592 37 H 4.564678 4.627187 4.322441 5.532262 5.581764 38 H 3.997828 2.877102 4.909819 5.046628 4.191060 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405902 4.636704 7.082440 4.054144 5.150426 43 H 7.570227 8.315721 2.212042 8.914956 9.572486 44 H 5.562477 4.717729 8.035620 6.057839 5.271270 45 H 9.260548 9.533793 2.740513 10.626433 10.873821 46 H 7.291185 6.553956 2.671806 8.555919 7.924036 47 H 11.250139 11.155546 4.655326 12.615964 12.533512 48 H 9.712318 8.761005 4.630356 10.947193 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881894 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834492 2.538385 9.781425 0.000000 25 C 2.090524 7.713357 5.337663 8.010210 0.000000 26 C 8.959528 3.032862 11.088842 1.400356 9.212496 27 C 7.902098 3.763362 9.718279 1.400137 7.715861 28 C 9.988504 4.412962 12.186724 2.421562 10.029700 29 C 9.048511 4.946547 10.948247 2.421653 8.669309 30 C 10.029696 5.208995 12.124598 2.794298 9.784462 31 C 11.260915 6.620426 13.396124 4.229675 10.863958 32 H 4.832240 4.221900 4.843597 5.693701 5.970237 33 H 3.240222 3.838560 6.111542 4.607133 3.883935 34 H 2.645196 4.510092 5.149837 5.945703 4.135850 35 H 6.341663 4.878596 5.739970 4.914666 6.512259 36 H 6.020832 5.792178 4.341070 6.411274 6.495004 37 H 6.910527 4.658425 5.957321 5.393479 7.551774 38 H 3.706803 5.654411 5.090490 5.583099 3.187846 39 H 4.603500 7.258909 3.369686 7.386746 4.193930 40 H 4.714018 8.513581 2.161183 9.971229 6.017734 41 H 5.591643 9.418320 2.143918 9.810261 5.318388 42 H 1.080340 6.927808 4.875607 8.203922 3.149902 43 H 7.620470 1.079855 9.811901 2.943063 8.517511 44 H 3.134654 8.551740 5.900653 8.601801 1.080361 45 H 9.176205 2.746012 11.343089 2.161945 9.653953 46 H 7.212767 4.024190 8.803117 2.146125 6.907805 47 H 10.888802 5.076797 13.182738 3.404426 10.992157 48 H 9.315748 5.884818 11.089134 3.404744 8.698349 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804704 6.146852 8.074006 7.525293 8.390100 33 H 5.748088 4.814964 6.820951 6.052601 6.952368 34 H 7.012018 6.349700 8.218296 7.659121 8.504213 35 H 6.209160 4.755882 7.159609 5.936256 7.043525 36 H 7.668904 6.417816 8.736814 7.656033 8.732636 37 H 6.493893 5.651962 7.607638 6.898601 7.785618 38 H 6.942365 5.169687 7.782338 6.244703 7.480561 39 H 8.779724 6.966944 9.660043 8.039437 9.332350 40 H 11.148912 10.203316 12.378836 11.530638 12.554977 41 H 11.191970 9.446560 12.120307 10.521567 11.816804 42 H 9.260708 8.437803 10.372112 9.642057 10.546189 43 H 2.930867 4.299465 4.259556 5.300430 5.284317 44 H 9.807642 8.157054 10.517476 8.991230 10.145398 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266264 3.314923 0.000000 34 H 9.868245 2.595274 1.778606 0.000000 35 H 8.292837 3.058508 4.276897 4.727827 0.000000 36 H 10.020042 2.493837 4.742108 4.532875 1.776047 37 H 9.104535 2.475473 4.896661 4.856704 1.774496 38 H 8.646909 4.034885 2.568282 3.478300 3.477089 39 H 10.482646 4.300046 4.508522 4.619382 3.513596 40 H 13.914133 4.513234 6.141341 4.679416 6.470447 41 H 12.962099 5.791027 6.572844 6.161511 5.545214 42 H 11.825794 4.755015 3.634097 2.541516 6.740117 43 H 6.624510 5.157612 4.669520 5.284462 5.936715 44 H 11.129550 6.907429 4.773923 5.187480 7.119730 45 H 4.583950 6.830175 6.005120 7.066100 6.642490 46 H 4.598456 5.585198 4.269147 5.814523 3.952243 47 H 2.675066 8.948870 7.736502 9.076943 8.160357 48 H 2.675715 8.056735 6.502736 8.162238 6.180821 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813242 0.000000 39 H 3.139666 4.681529 2.399557 0.000000 40 H 4.982747 6.188886 6.023452 4.948185 0.000000 41 H 4.513156 6.280401 4.739075 2.495003 4.297512 42 H 6.247163 7.042440 4.523538 5.259589 4.309746 43 H 6.831112 5.625377 6.642816 8.316923 9.352780 44 H 7.182422 8.308148 3.712038 4.569616 6.816126 45 H 7.950342 6.657741 7.495653 9.291910 11.200522 46 H 5.623861 5.094859 4.210639 5.939492 9.435416 47 H 9.705743 8.494642 8.828932 10.721145 13.289279 48 H 7.925093 7.345239 6.299295 8.004442 11.858910 41 42 43 44 45 41 H 0.000000 42 H 6.047911 0.000000 43 H 10.461527 7.598384 0.000000 44 H 5.549836 4.165655 9.358854 0.000000 45 H 11.635805 9.355334 2.296820 10.330733 0.000000 46 H 8.422874 7.817615 4.765046 7.319216 4.294303 47 H 13.173602 11.225871 4.717134 11.490018 2.455648 48 H 10.456953 10.003028 6.316376 8.897014 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197132391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775802311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3060 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000338 -0.000003006 -0.000001999 2 9 0.000000307 -0.000002004 -0.000000395 3 9 -0.000000333 0.000001684 0.000000211 4 8 -0.000000215 0.000001451 0.000000407 5 7 0.000000257 -0.000000796 0.000002753 6 7 -0.000000170 -0.000000435 -0.000001234 7 7 -0.000000037 0.000000529 0.000003495 8 7 0.000000210 -0.000000591 0.000004604 9 7 -0.000000255 0.000001752 -0.000000287 10 6 0.000000047 0.000000162 0.000000264 11 6 0.000000134 -0.000000336 -0.000001422 12 6 0.000000188 -0.000001196 0.000001156 13 6 -0.000000092 0.000000527 0.000000205 14 6 -0.000000176 0.000001005 -0.000002672 15 6 0.000000311 -0.000001004 -0.000001778 16 6 0.000000139 -0.000000526 -0.000000090 17 6 -0.000000426 0.000002079 0.000000284 18 6 0.000000094 -0.000001232 -0.000001613 19 6 -0.000000159 -0.000000196 -0.000000250 20 6 -0.000000387 0.000002442 0.000000468 21 6 0.000000242 -0.000001548 0.000003595 22 6 0.000000445 -0.000002808 -0.000001731 23 6 -0.000000009 0.000001281 0.000000354 24 6 0.000000055 -0.000000671 -0.000001306 25 6 -0.000000074 0.000000497 0.000004932 26 6 0.000000312 -0.000001439 -0.000001622 27 6 -0.000000139 0.000000813 -0.000000667 28 6 0.000000125 -0.000000870 -0.000001475 29 6 -0.000000186 0.000001440 -0.000000274 30 6 -0.000000011 0.000000588 -0.000000729 31 6 -0.000000307 0.000001219 -0.000000422 32 1 0.000000190 -0.000001250 -0.000001920 33 1 0.000000185 -0.000001292 0.000001388 34 1 0.000000353 -0.000002241 0.000000886 35 1 -0.000000330 0.000001868 -0.000002341 36 1 -0.000000288 0.000001497 -0.000002692 37 1 -0.000000151 0.000000608 -0.000003860 38 1 -0.000000190 0.000001580 0.000001660 39 1 -0.000000398 0.000002947 0.000000642 40 1 0.000000203 -0.000001082 -0.000000275 41 1 -0.000000548 0.000003621 0.000000704 42 1 0.000000358 -0.000002520 0.000003235 43 1 0.000000594 -0.000003759 -0.000001894 44 1 -0.000000123 0.000001357 0.000005669 45 1 0.000000369 -0.000002660 -0.000002123 46 1 -0.000000221 0.000001473 -0.000000294 47 1 0.000000178 -0.000001549 -0.000001695 48 1 -0.000000405 0.000002589 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000044 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= -2.27D-11 DEPred=-1.30D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.22495539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 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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 0.000030 0.000004 NO Predicted change in Energy=-1.704259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707130 2.595531 2 9 0 -3.549901 -0.986233 1.770213 3 9 0 -6.992735 -0.953919 -1.394664 4 8 0 -0.814902 0.232456 -1.269224 5 7 0 -2.113593 2.018089 0.699639 6 7 0 1.554228 -1.055080 0.250591 7 7 0 -1.845276 2.724883 -0.422834 8 7 0 -3.653238 3.571445 0.626001 9 7 0 8.627934 0.999050 -1.668075 10 6 0 -1.513029 -0.224066 -0.137166 11 6 0 -0.879505 -1.583710 0.285878 12 6 0 -1.361783 0.816097 1.000575 13 6 0 -2.998514 -0.432741 -0.467571 14 6 0 -0.817896 -2.562576 -0.891163 15 6 0 0.487906 -1.412396 0.896650 16 6 0 -3.943214 -0.798710 0.489575 17 6 0 -3.470737 -0.253402 -1.767721 18 6 0 2.656780 -0.986627 1.076205 19 6 0 -5.286717 -0.979865 0.211900 20 6 0 -4.810256 -0.424961 -2.099523 21 6 0 -3.197496 2.528938 1.301316 22 6 0 2.414577 -1.304202 2.384061 23 6 0 -5.696307 -0.785243 -1.097843 24 6 0 3.951395 -0.574433 0.500175 25 6 0 -2.795495 3.643935 -0.420738 26 6 0 5.149808 -0.724941 1.208801 27 6 0 3.986509 -0.017515 -0.783956 28 6 0 6.354440 -0.319944 0.656935 29 6 0 5.185933 0.388968 -1.347032 30 6 0 6.375601 0.240364 -0.625624 31 6 0 7.621243 0.659735 -1.202524 32 1 0 -1.532490 -2.000839 1.057488 33 1 0 -0.306855 1.078884 1.099828 34 1 0 -1.726898 0.428211 1.950440 35 1 0 -0.157124 -2.177691 -1.668601 36 1 0 -1.813194 -2.713671 -1.315758 37 1 0 -0.436487 -3.528723 -0.552578 38 1 0 -1.008371 1.180226 -1.368708 39 1 0 -2.756869 0.021726 -2.534258 40 1 0 -5.984098 -1.260577 0.990685 41 1 0 -5.164523 -0.283336 -3.113204 42 1 0 -3.605935 2.119145 2.213666 43 1 0 3.099188 -1.311056 3.219135 44 1 0 -2.864355 4.390457 -1.198647 45 1 0 5.151024 -1.173115 2.196193 46 1 0 3.059589 0.094160 -1.333814 47 1 0 7.278068 -0.441163 1.211234 48 1 0 5.205118 0.821912 -2.340718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602042 4.266568 6.291967 0.000000 5 N 5.072424 3.497866 6.084814 2.958294 0.000000 6 N 2.560201 5.325986 8.704463 3.095216 4.806134 7 N 5.961626 4.635471 6.401123 2.826701 1.353329 8 N 7.156780 4.700248 5.976140 4.774607 2.188342 9 N 9.349083 12.808702 15.744655 9.482294 11.046490 10 C 3.851493 2.892723 5.669318 1.406182 2.467424 11 C 2.835113 3.113077 6.371220 2.391856 3.829769 12 C 3.662339 2.937447 6.370066 2.406596 1.449334 13 C 5.013329 2.370245 4.133392 2.419359 2.855177 14 C 3.921573 4.126940 6.400775 2.820486 5.019161 15 C 1.745602 4.153145 7.837111 3.015602 4.309854 16 C 5.232682 1.352736 3.588040 3.734034 3.365412 17 C 6.249068 3.613902 3.610313 2.745545 3.617924 18 C 2.534771 6.245362 9.960894 4.363459 5.650362 19 C 6.540184 2.333433 2.343548 4.864215 4.392532 20 C 7.397012 4.108330 2.353686 4.133334 4.590838 21 C 5.939817 3.563774 5.813986 4.190257 1.340830 22 C 1.715963 6.004408 10.143913 5.112469 5.863380 23 C 7.495027 3.587924 1.340626 4.989309 4.891365 24 C 3.982235 7.619188 11.113433 5.147759 6.598867 25 C 7.097441 5.177630 6.301239 4.034955 2.088925 26 C 4.707196 8.721720 12.420621 6.529547 7.780775 27 C 4.968477 8.016213 11.036014 4.832340 6.599696 28 C 6.081088 9.988959 13.518804 7.444105 8.784976 29 C 6.286960 9.376737 12.252574 6.003379 7.754095 30 C 6.760399 10.283977 13.443591 7.219253 8.773999 31 C 8.191657 11.676509 14.704052 8.447222 10.011513 32 H 2.776253 2.367984 6.076460 3.303956 4.076459 33 H 3.337257 3.902752 7.419957 2.566507 2.075225 34 H 3.340768 2.314406 6.389760 3.352058 2.059551 35 H 4.386964 4.975535 6.949693 2.530017 5.200087 36 H 4.788830 3.939976 5.470886 3.111016 5.151856 37 H 3.828902 4.642516 7.093878 3.847499 5.928563 38 H 5.213379 4.583203 6.353571 0.972417 2.490299 39 H 6.455416 4.491476 4.493676 2.327220 3.854525 40 H 6.946831 2.570650 2.607926 5.835831 5.080863 41 H 8.349695 5.191227 2.597194 4.752422 5.398380 42 H 5.817905 3.137382 5.825306 4.845614 2.128279 43 H 2.453023 6.812875 11.102324 6.152064 6.678634 44 H 8.044418 6.180041 6.756057 4.636185 3.129739 45 H 4.441317 8.713351 12.665433 7.041095 8.074536 46 H 4.896149 7.381571 10.106997 3.877496 5.882028 47 H 6.782588 10.856080 14.515834 8.491324 9.721777 48 H 7.107829 9.839690 12.362694 6.142979 8.014870 6 7 8 9 10 6 N 0.000000 7 N 5.128182 0.000000 8 N 6.975913 2.255094 0.000000 9 N 7.611705 10.687247 12.755673 0.000000 10 C 3.201407 2.981324 4.423666 10.328545 0.000000 11 C 2.490732 4.472020 5.863864 10.043903 1.558509 12 C 3.544982 2.429676 3.603195 10.341645 1.548958 13 C 4.650862 3.361927 4.202150 11.775633 1.536027 14 C 3.033664 5.406668 6.925833 10.124845 2.553497 15 C 1.296962 4.929691 6.485444 8.868650 2.546496 16 C 5.508602 4.201136 4.381889 12.881039 2.574649 17 C 5.474170 3.649798 4.515823 12.163734 2.547977 18 C 1.379111 6.024196 7.797117 6.865032 4.409204 19 C 6.841468 5.096231 4.853262 14.179843 3.864428 20 C 6.813717 4.639387 4.973774 13.520315 3.842253 21 C 6.043847 2.199906 1.323092 12.288151 3.533509 22 C 2.313862 6.500656 7.980043 7.767276 4.790550 23 C 7.379793 5.254243 5.111409 14.446202 4.328699 24 C 2.457585 6.733411 8.662250 5.389544 5.512612 25 C 6.438285 1.321959 1.355227 11.791777 4.084919 26 C 3.735687 7.968357 9.812859 4.831761 6.815857 27 C 2.839511 6.454523 8.557707 4.833001 5.541292 28 C 4.873149 8.813184 10.737666 3.509159 7.908025 29 C 4.222198 7.466494 9.599581 3.510362 6.834887 30 C 5.068686 8.590505 10.641442 2.595248 7.917372 31 C 6.469993 9.720480 11.787090 1.159870 9.238562 32 H 3.327667 4.962019 5.977800 10.939024 2.141144 33 H 2.956119 2.719292 4.199482 9.354043 2.163952 34 H 3.981887 3.304716 3.917249 10.983718 2.197568 35 H 2.805758 5.332638 7.109189 9.341784 2.828502 36 H 4.067420 5.511462 6.830730 11.087182 2.770796 37 H 3.275200 6.411638 7.883458 10.193567 3.500324 38 H 3.766382 1.995257 4.085598 9.642657 1.934790 39 H 5.244087 3.549108 4.836447 11.459458 2.711752 40 H 7.577355 5.917075 5.377205 15.022862 4.726188 41 H 7.553299 5.225406 5.578975 13.927125 4.711021 42 H 6.368410 3.227688 2.152230 12.883714 3.923940 43 H 3.356289 7.348501 8.726879 7.732298 5.806794 44 H 7.160869 2.101082 2.149990 11.991444 4.924089 45 H 4.090995 8.426263 10.123803 5.633806 7.124245 46 H 2.469252 5.639884 7.809893 5.651285 4.737306 47 H 5.836272 9.794357 11.659201 3.490956 8.896556 48 H 4.854584 7.550340 9.738163 3.492778 7.147252 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494856 0.000000 16 C 3.169232 3.087476 1.393743 3.845162 4.491897 17 C 3.563913 3.640738 1.394828 3.624666 4.910498 18 C 3.672388 4.405041 5.888326 4.292730 2.217552 19 C 4.449003 4.387778 2.448857 4.867452 5.831144 20 C 4.741692 4.800291 2.438388 4.687053 6.166246 21 C 4.828878 2.528658 3.455444 6.032659 5.411104 22 C 3.915542 4.546492 6.180032 4.770689 2.436423 23 C 5.074822 5.075012 2.792774 5.196203 6.528079 24 C 4.939853 5.514874 7.018393 5.351137 3.585405 25 C 5.612361 3.474526 4.081997 6.530924 6.171119 26 C 6.159698 6.694697 8.324107 6.587886 4.722644 27 C 5.222605 5.699446 7.004502 5.437934 4.124361 28 C 7.352873 7.806969 9.420986 7.672575 5.972197 29 C 6.583873 6.968951 8.272474 6.705623 5.509127 30 C 7.536222 7.927365 9.399579 7.724855 6.301896 31 C 8.916900 9.250560 10.701070 9.038767 7.719117 32 H 1.093512 2.822677 2.633241 2.150217 2.110482 33 H 2.842507 1.091687 3.462193 4.181559 2.622861 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187896 3.544125 1.090488 2.753589 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726464 38 H 3.223911 2.423013 2.715581 3.777949 3.753982 39 H 3.749012 3.882311 2.129819 3.624637 4.935220 40 H 5.163142 5.067392 3.424257 5.650327 6.474467 41 H 5.621932 5.709007 3.422469 5.387538 7.021657 42 H 4.986072 2.864566 3.751015 6.271493 5.564695 43 H 4.950589 5.417292 7.179499 5.814155 3.496141 44 H 6.467930 4.457618 4.880135 7.254461 7.021469 45 H 6.339177 6.913980 8.605740 6.862243 4.846725 46 H 4.577675 5.051643 6.142362 4.721130 3.722665 47 H 8.289010 8.733390 10.412809 8.629316 6.866481 48 H 7.050437 7.368070 8.507785 7.059225 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151512 6.832454 4.226508 4.784581 22 C 6.653277 7.278626 1.367481 8.008334 8.548321 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897801 7.767526 1.475717 9.251497 9.140421 25 C 4.677929 4.178462 7.308231 5.290174 4.840816 26 C 9.121720 9.132132 2.510229 10.487128 10.499422 27 C 8.069241 7.525553 2.483456 9.376064 8.903920 28 C 10.310135 10.120153 3.780600 11.668337 11.500414 29 C 9.387492 8.690659 3.763103 10.676159 10.057460 30 C 10.430786 9.924645 4.269820 11.755853 11.302143 31 C 11.778240 11.143846 5.705174 13.088328 12.510929 32 H 2.753039 3.846055 4.310332 3.981410 4.816000 33 H 4.137737 4.473027 3.612482 5.461308 5.725208 34 H 2.924297 4.162966 4.688570 4.204463 5.161123 35 H 4.570972 3.833112 4.107390 5.593192 4.990931 36 H 3.385747 3.000774 5.355823 4.171952 3.851604 37 H 4.564666 4.627199 4.322441 5.532254 5.581776 38 H 3.997838 2.877108 4.909805 5.046639 4.191067 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405895 4.636668 7.082460 4.054129 5.150385 43 H 7.570232 8.315725 2.212041 8.914962 9.572491 44 H 5.562508 4.717729 8.035603 6.057875 5.271277 45 H 9.260555 9.533795 2.740511 10.626439 10.873822 46 H 7.291173 6.553948 2.671806 8.555910 7.924030 47 H 11.250146 11.155547 4.655326 12.615970 12.533513 48 H 9.712309 8.760998 4.630356 10.947185 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 4.794144 8.841912 0.000000 24 C 7.834499 2.538384 9.781424 0.000000 25 C 2.090524 7.713352 5.337678 8.010195 0.000000 26 C 8.959563 3.032865 11.088844 1.400356 9.212508 27 C 7.902070 3.763358 9.718274 1.400137 7.715809 28 C 9.988535 4.412963 12.186724 2.421562 10.029707 29 C 9.048486 4.946543 10.948242 2.421652 8.669257 30 C 10.029699 5.208993 12.124596 2.794297 9.784440 31 C 11.260917 6.620424 13.396122 4.229675 10.863934 32 H 4.832243 4.221900 4.843603 5.693701 5.970243 33 H 3.240225 3.838560 6.111540 4.607140 3.883933 34 H 2.645198 4.510111 5.149826 5.945719 4.135851 35 H 6.341658 4.878595 5.739967 4.914667 6.512257 36 H 6.020823 5.792177 4.341070 6.411275 6.495008 37 H 6.910524 4.658423 5.957323 5.393480 7.551776 38 H 3.706793 5.654399 5.090500 5.583084 3.187839 39 H 4.603465 7.258912 3.369687 7.386744 4.193907 40 H 4.714028 8.513585 2.161183 9.971229 6.017769 41 H 5.591606 9.418325 2.143918 9.810261 5.318376 42 H 1.080340 6.927835 4.875574 8.203941 3.149902 43 H 7.620487 1.079855 9.811907 2.943061 8.517505 44 H 3.134654 8.551728 5.900678 8.601778 1.080361 45 H 9.176263 2.746019 11.343091 2.161945 9.653987 46 H 7.212709 4.024183 8.803110 2.146125 6.907721 47 H 10.888850 5.076800 13.182740 3.404426 10.992180 48 H 9.315700 5.884812 11.089128 3.404743 8.698272 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804699 6.146856 8.074003 7.525297 8.390100 33 H 5.748116 4.814946 6.820977 6.052588 6.952376 34 H 7.012052 6.349694 8.218328 7.659118 8.504228 35 H 6.209143 4.755907 7.159595 5.936278 7.043528 36 H 7.668889 6.417837 8.736801 7.656052 8.732639 37 H 6.493870 5.651992 7.607620 6.898628 7.785622 38 H 6.942361 5.169656 7.782334 6.244674 7.480545 39 H 8.779723 6.966939 9.660041 8.039432 9.332347 40 H 11.148916 10.203311 12.378840 11.530633 12.554977 41 H 11.191969 9.446557 12.120305 10.521564 11.816801 42 H 9.260756 8.437787 10.372156 9.642044 10.546205 43 H 2.930873 4.299456 4.259558 5.300421 5.284313 44 H 9.807646 8.156992 10.517473 8.991166 10.145364 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266272 3.314916 0.000000 34 H 9.868259 2.595272 1.778606 0.000000 35 H 8.292841 3.058508 4.276903 4.727829 0.000000 36 H 10.020045 2.493837 4.742108 4.532871 1.776047 37 H 9.104539 2.475473 4.896661 4.856705 1.774496 38 H 8.646894 4.034886 2.568280 3.478297 3.477092 39 H 10.482642 4.300059 4.508518 4.619370 3.513613 40 H 13.914132 4.513231 6.141341 4.679410 6.470434 41 H 12.962095 5.791041 6.572840 6.161497 5.545224 42 H 11.825809 4.755016 3.634103 2.541520 6.740110 43 H 6.624505 5.157612 4.669519 5.284482 5.936715 44 H 11.129514 6.907436 4.773920 5.187481 7.119728 45 H 4.583951 6.830164 6.005162 7.066149 6.642457 46 H 4.598457 5.585207 4.269103 5.814497 3.952294 47 H 2.675066 8.948864 7.736538 9.076985 8.160334 48 H 2.675715 8.056742 6.502710 8.162223 6.180857 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139691 4.681551 2.399557 0.000000 40 H 4.982730 6.188871 6.023463 4.948185 0.000000 41 H 4.513175 6.280419 4.739081 2.495003 4.297512 42 H 6.247148 7.042436 4.523528 5.259549 4.309741 43 H 6.831111 5.625377 6.642803 8.316925 9.352786 44 H 7.182430 8.308150 3.712032 4.569598 6.816169 45 H 7.950311 6.657696 7.495657 9.291910 11.200528 46 H 5.623901 5.094915 4.210588 5.939486 9.435405 47 H 9.705721 8.494611 8.828934 10.721144 13.289286 48 H 7.925124 7.345283 6.299257 8.004435 11.858902 41 42 43 44 45 41 H 0.000000 42 H 6.047864 0.000000 43 H 10.461532 7.598415 0.000000 44 H 5.549833 4.165655 9.358840 0.000000 45 H 11.635804 9.355405 2.296839 10.330759 0.000000 46 H 8.422871 7.817569 4.765033 7.319122 4.294303 47 H 13.173601 11.225932 4.717140 11.490032 2.455649 48 H 10.456948 10.002993 6.316364 8.896923 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627757 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196046973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774716914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000520 -0.000003018 -0.000001954 2 9 0.000000302 -0.000002020 -0.000000389 3 9 -0.000000197 0.000001655 0.000000253 4 8 -0.000000210 0.000001415 0.000000586 5 7 -0.000000054 -0.000000652 0.000002814 6 7 0.000000184 -0.000000232 -0.000001509 7 7 0.000000057 0.000000421 0.000003468 8 7 0.000000178 -0.000000885 0.000005137 9 7 -0.000000254 0.000001769 -0.000000263 10 6 -0.000000079 0.000000128 -0.000000055 11 6 -0.000000064 -0.000000333 -0.000001665 12 6 0.000000192 -0.000001156 0.000001362 13 6 -0.000000082 0.000000572 0.000000084 14 6 -0.000000214 0.000001002 -0.000002708 15 6 0.000000040 -0.000001108 -0.000001457 16 6 0.000000059 -0.000000523 -0.000000146 17 6 -0.000000235 0.000002016 0.000000509 18 6 0.000000265 -0.000001345 -0.000001374 19 6 0.000000149 -0.000000198 0.000000041 20 6 -0.000000321 0.000002463 0.000000451 21 6 0.000000205 -0.000001427 0.000003617 22 6 0.000000366 -0.000002813 -0.000001857 23 6 -0.000000348 0.000001359 0.000000090 24 6 0.000000103 -0.000000663 -0.000001170 25 6 0.000000101 0.000000486 0.000004626 26 6 0.000000149 -0.000001535 -0.000001600 27 6 -0.000000125 0.000000817 -0.000000624 28 6 0.000000072 -0.000000843 -0.000001337 29 6 -0.000000160 0.000001410 -0.000000397 30 6 -0.000000084 0.000000645 -0.000000831 31 6 -0.000000263 0.000001193 -0.000000450 32 1 0.000000121 -0.000001180 -0.000001901 33 1 0.000000263 -0.000001264 0.000001394 34 1 0.000000349 -0.000002235 0.000000936 35 1 -0.000000314 0.000001898 -0.000002371 36 1 -0.000000243 0.000001514 -0.000002671 37 1 -0.000000138 0.000000617 -0.000003850 38 1 -0.000000224 0.000001538 0.000001631 39 1 -0.000000477 0.000002872 0.000000593 40 1 0.000000130 -0.000001065 -0.000000291 41 1 -0.000000543 0.000003603 0.000000679 42 1 0.000000510 -0.000002456 0.000003042 43 1 0.000000507 -0.000003762 -0.000001983 44 1 -0.000000156 0.000001413 0.000005580 45 1 0.000000373 -0.000002551 -0.000002159 46 1 -0.000000245 0.000001411 -0.000000366 47 1 0.000000231 -0.000001485 -0.000001632 48 1 -0.000000398 0.000002532 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005580 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000062 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.09D-11 DEPred=-1.70D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.34610479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36388 0.63612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 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3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D101 -3.13036 0.00000 -0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.955507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707137 2.595525 2 9 0 -3.549901 -0.986229 1.770212 3 9 0 -6.992736 -0.953912 -1.394664 4 8 0 -0.814902 0.232460 -1.269225 5 7 0 -2.113592 2.018087 0.699646 6 7 0 1.554228 -1.055083 0.250587 7 7 0 -1.845282 2.724882 -0.422828 8 7 0 -3.653235 3.571444 0.626023 9 7 0 8.627935 0.999052 -1.668072 10 6 0 -1.513029 -0.224066 -0.137169 11 6 0 -0.879505 -1.583711 0.285871 12 6 0 -1.361779 0.816093 1.000576 13 6 0 -2.998514 -0.432739 -0.467573 14 6 0 -0.817896 -2.562572 -0.891174 15 6 0 0.487905 -1.412400 0.896644 16 6 0 -3.943214 -0.798705 0.489574 17 6 0 -3.470737 -0.253400 -1.767722 18 6 0 2.656780 -0.986630 1.076203 19 6 0 -5.286718 -0.979858 0.211900 20 6 0 -4.810256 -0.424958 -2.099524 21 6 0 -3.197489 2.528936 1.301332 22 6 0 2.414574 -1.304208 2.384058 23 6 0 -5.696308 -0.785238 -1.097844 24 6 0 3.951394 -0.574436 0.500175 25 6 0 -2.795500 3.643934 -0.420723 26 6 0 5.149803 -0.724907 1.208816 27 6 0 3.986514 -0.017552 -0.783971 28 6 0 6.354435 -0.319909 0.656951 29 6 0 5.185938 0.388931 -1.347047 30 6 0 6.375602 0.240364 -0.625624 31 6 0 7.621244 0.659735 -1.202523 32 1 0 -1.532492 -2.000843 1.057478 33 1 0 -0.306851 1.078881 1.099825 34 1 0 -1.726891 0.428205 1.950440 35 1 0 -0.157123 -2.177685 -1.668610 36 1 0 -1.813194 -2.713666 -1.315771 37 1 0 -0.436488 -3.528721 -0.552593 38 1 0 -1.008374 1.180229 -1.368708 39 1 0 -2.756869 0.021726 -2.534261 40 1 0 -5.984098 -1.260569 0.990685 41 1 0 -5.164524 -0.283333 -3.113205 42 1 0 -3.605920 2.119142 2.213685 43 1 0 3.099184 -1.311066 3.219133 44 1 0 -2.864366 4.390458 -1.198631 45 1 0 5.151016 -1.173052 2.196221 46 1 0 3.059598 0.094096 -1.333842 47 1 0 7.278058 -0.441101 1.211263 48 1 0 5.205127 0.821848 -2.340745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602043 4.266568 6.291967 0.000000 5 N 5.072420 3.497857 6.084814 2.958296 0.000000 6 N 2.560201 5.325987 8.704463 3.095218 4.806134 7 N 5.961626 4.635460 6.401114 2.826701 1.353329 8 N 7.156774 4.700237 5.976143 4.774611 2.188342 9 N 9.349084 12.808701 15.744655 9.482294 11.046489 10 C 3.851492 2.892723 5.669318 1.406182 2.467424 11 C 2.835113 3.113080 6.371219 2.391856 3.829769 12 C 3.662336 2.937445 6.370068 2.406595 1.449334 13 C 5.013326 2.370245 4.133392 2.419359 2.855176 14 C 3.921574 4.126947 6.400777 2.820485 5.019161 15 C 1.745602 4.153146 7.837110 3.015603 4.309853 16 C 5.232680 1.352736 3.588040 3.734034 3.365407 17 C 6.249065 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245361 9.960894 4.363460 5.650359 19 C 6.540181 2.333433 2.343548 4.864215 4.392528 20 C 7.397009 4.108330 2.353686 4.133334 4.590841 21 C 5.939810 3.563765 5.813994 4.190261 1.340830 22 C 1.715963 6.004405 10.143911 5.112469 5.863375 23 C 7.495024 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619186 11.113433 5.147761 6.598865 25 C 7.097439 5.177618 6.301233 4.034958 2.088925 26 C 4.707196 8.721714 12.420620 6.529544 7.780756 27 C 4.968479 8.016217 11.036016 4.832347 6.599715 28 C 6.081088 9.988954 13.518803 7.444102 8.784960 29 C 6.286961 9.376740 12.252575 6.003384 7.754111 30 C 6.760400 10.283976 13.443592 7.219254 8.773998 31 C 8.191658 11.676507 14.704053 8.447222 10.011513 32 H 2.776254 2.367989 6.076458 3.303956 4.076458 33 H 3.337258 3.902751 7.419958 2.566505 2.075226 34 H 3.340761 2.314405 6.389765 3.352057 2.059550 35 H 4.386965 4.975541 6.949695 2.530016 5.200087 36 H 4.788831 3.939985 5.470888 3.111014 5.151857 37 H 3.828904 4.642524 7.093879 3.847498 5.928563 38 H 5.213381 4.583200 6.353567 0.972417 2.490302 39 H 6.455414 4.491476 4.493675 2.327221 3.854532 40 H 6.946829 2.570650 2.607926 5.835831 5.080857 41 H 8.349692 5.191227 2.597194 4.752422 5.398385 42 H 5.817893 3.137377 5.825321 4.845618 2.128279 43 H 2.453022 6.812872 11.102321 6.152065 6.678630 44 H 8.044418 6.180028 6.756046 4.636187 3.129739 45 H 4.441316 8.713343 12.665433 7.041091 8.074505 46 H 4.896151 7.381581 10.106999 3.877508 5.882067 47 H 6.782588 10.856072 14.515833 8.491320 9.721751 48 H 7.107831 9.839697 12.362696 6.142987 8.014899 6 7 8 9 10 6 N 0.000000 7 N 5.128186 0.000000 8 N 6.975914 2.255094 0.000000 9 N 7.611705 10.687254 12.755673 0.000000 10 C 3.201407 2.981322 4.423668 10.328544 0.000000 11 C 2.490732 4.472019 5.863864 10.043902 1.558509 12 C 3.544980 2.429676 3.603195 10.341641 1.548958 13 C 4.650863 3.361921 4.202153 11.775633 1.536027 14 C 3.033664 5.406666 6.925835 10.124843 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546496 16 C 5.508603 4.201126 4.381885 12.881038 2.574649 17 C 5.474170 3.649795 4.515834 12.163734 2.547977 18 C 1.379111 6.024199 7.797114 6.865032 4.409204 19 C 6.841468 5.096220 4.853259 14.179842 3.864428 20 C 6.813717 4.639382 4.973785 13.520315 3.842252 21 C 6.043845 2.199906 1.323092 12.288147 3.533512 22 C 2.313861 6.500658 7.980036 7.767278 4.790549 23 C 7.379793 5.254234 5.111413 14.446203 4.328699 24 C 2.457585 6.733416 8.662248 5.389544 5.512611 25 C 6.438288 1.321959 1.355227 11.791783 4.084919 26 C 3.735690 7.968345 9.812836 4.831761 6.815852 27 C 2.839507 6.454550 8.557730 4.833001 5.541297 28 C 4.873151 8.813174 10.737646 3.509159 7.908021 29 C 4.222195 7.466519 9.599602 3.510362 6.834890 30 C 5.068686 8.590511 10.641441 2.595248 7.917371 31 C 6.469993 9.720487 11.787090 1.159870 9.238561 32 H 3.327667 4.962017 5.977799 10.939024 2.141144 33 H 2.956116 2.719294 4.199481 9.354038 2.163952 34 H 3.981882 3.304716 3.917249 10.983711 2.197568 35 H 2.805758 5.332636 7.109193 9.341782 2.828502 36 H 4.067420 5.511458 6.830733 11.087180 2.770796 37 H 3.275200 6.411637 7.883460 10.193565 3.500324 38 H 3.766387 1.995258 4.085603 9.642660 1.934789 39 H 5.244087 3.549111 4.836462 11.459459 2.711752 40 H 7.577356 5.917063 5.377197 15.022862 4.726188 41 H 7.553299 5.225404 5.578990 13.927126 4.711021 42 H 6.368405 3.227688 2.152230 12.883705 3.923943 43 H 3.356289 7.348503 8.726871 7.732302 5.806792 44 H 7.160874 2.101082 2.149990 11.991455 4.924088 45 H 4.091001 8.426239 10.123764 5.633805 7.124238 46 H 2.469245 5.639932 7.809939 5.651285 4.737317 47 H 5.836275 9.794337 11.659168 3.490956 8.896549 48 H 4.854579 7.550378 9.738201 3.492778 7.147258 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845166 4.491897 17 C 3.563910 3.640741 1.394828 3.624663 4.910497 18 C 3.672389 4.405037 5.888326 4.292731 2.217552 19 C 4.449004 4.387778 2.448857 4.867456 5.831144 20 C 4.741690 4.800294 2.438388 4.687051 6.166245 21 C 4.828879 2.528658 3.455450 6.032661 5.411102 22 C 3.915542 4.546487 6.180031 4.770691 2.436423 23 C 5.074822 5.075013 2.792774 5.196204 6.528078 24 C 4.939854 5.514870 7.018393 5.351137 3.585405 25 C 5.612360 3.474526 4.081994 6.530924 6.171120 26 C 6.159702 6.694681 8.324104 6.587898 4.722646 27 C 5.222601 5.699458 7.004506 5.437920 4.124359 28 C 7.352875 7.806955 9.420983 7.672585 5.972199 29 C 6.583869 6.968960 8.272477 6.705611 5.509125 30 C 7.536222 7.927361 9.399579 7.724854 6.301896 31 C 8.916899 9.250556 10.701070 9.038765 7.719117 32 H 1.093512 2.822678 2.633240 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745298 1.089040 2.864443 4.224428 3.066534 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423014 2.715578 3.777947 3.753985 39 H 3.749008 3.882314 2.129819 3.624630 4.935219 40 H 5.163144 5.067391 3.424257 5.650332 6.474467 41 H 5.621929 5.709010 3.422469 5.387534 7.021655 42 H 4.986073 2.864566 3.751024 6.271498 5.564691 43 H 4.950589 5.417287 7.179497 5.814156 3.496140 44 H 6.467930 4.457618 4.880130 7.254461 7.021471 45 H 6.339184 6.913955 8.605736 6.862265 4.846730 46 H 4.577668 5.051670 6.142369 4.721102 3.722661 47 H 8.289014 8.733369 10.412805 8.629332 6.866483 48 H 7.050431 7.368088 8.507790 7.059204 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505460 4.151524 6.832448 4.226509 4.784593 22 C 6.653275 7.278624 1.367481 8.008331 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251496 9.140421 25 C 4.677920 4.178465 7.308233 5.290164 4.840816 26 C 9.121716 9.132131 2.510229 10.487126 10.499422 27 C 8.069244 7.525555 2.483456 9.376066 8.903922 28 C 10.310132 10.120151 3.780601 11.668334 11.500413 29 C 9.387495 8.690661 3.763104 10.676161 10.057462 30 C 10.430785 9.924645 4.269820 11.755853 11.302143 31 C 11.778239 11.143846 5.705174 13.088328 12.510929 32 H 2.753040 3.846051 4.310333 3.981410 4.815996 33 H 4.137737 4.473028 3.612479 5.461308 5.725209 34 H 2.924299 4.162970 4.688562 4.204466 5.161128 35 H 4.570976 3.833110 4.107391 5.593196 4.990930 36 H 3.385753 3.000769 5.355824 4.171958 3.851601 37 H 4.564671 4.627195 4.322442 5.532258 5.581773 38 H 3.997834 2.877106 4.909809 5.046635 4.191065 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405901 4.636684 7.082450 4.054137 5.150403 43 H 7.570229 8.315723 2.212042 8.914959 9.572488 44 H 5.562496 4.717729 8.035608 6.057861 5.271274 45 H 9.260550 9.533794 2.740512 10.626436 10.873822 46 H 7.291181 6.553952 2.671806 8.555915 7.924032 47 H 11.250141 11.155545 4.655326 12.615966 12.533512 48 H 9.712314 8.761001 4.630356 10.947189 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794151 8.841910 0.000000 24 C 7.834494 2.538385 9.781424 0.000000 25 C 2.090525 7.713351 5.337672 8.010199 0.000000 26 C 8.959539 3.032863 11.088843 1.400356 9.212492 27 C 7.902088 3.763361 9.718276 1.400137 7.715837 28 C 9.988513 4.412963 12.186723 2.421562 10.029693 29 C 9.048501 4.946546 10.948244 2.421653 8.669283 30 C 10.029695 5.208994 12.124597 2.794298 9.784446 31 C 11.260913 6.620426 13.396122 4.229675 10.863940 32 H 4.832243 4.221900 4.843601 5.693701 5.970241 33 H 3.240223 3.838558 6.111540 4.607135 3.883933 34 H 2.645198 4.510101 5.149830 5.945711 4.135851 35 H 6.341661 4.878597 5.739969 4.914667 6.512258 36 H 6.020828 5.792178 4.341071 6.411275 6.495007 37 H 6.910526 4.658425 5.957324 5.393481 7.551776 38 H 3.706798 5.654402 5.090496 5.583088 3.187842 39 H 4.603480 7.258910 3.369686 7.386745 4.193916 40 H 4.714026 8.513583 2.161183 9.971228 6.017756 41 H 5.591621 9.418323 2.143918 9.810261 5.318380 42 H 1.080340 6.927821 4.875589 8.203931 3.149902 43 H 7.620476 1.079855 9.811904 2.943063 8.517504 44 H 3.134654 8.551730 5.900668 8.601784 1.080361 45 H 9.176223 2.746015 11.343090 2.161945 9.653956 46 H 7.212747 4.024188 8.803114 2.146125 6.907772 47 H 10.888816 5.076798 13.182738 3.404426 10.992155 48 H 9.315730 5.884816 11.089130 3.404743 8.698315 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804702 6.146853 8.074005 7.525294 8.390100 33 H 5.748096 4.814960 6.820959 6.052599 6.952371 34 H 7.012032 6.349701 8.218310 7.659123 8.504221 35 H 6.209155 4.755890 7.159606 5.936264 7.043527 36 H 7.668900 6.417823 8.736811 7.656039 8.732638 37 H 6.493888 5.651972 7.607634 6.898611 7.785621 38 H 6.942357 5.169672 7.782330 6.244688 7.480549 39 H 8.779723 6.966941 9.660041 8.039434 9.332347 40 H 11.148913 10.203313 12.378837 11.530635 12.554976 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260727 8.437799 10.372129 9.642054 10.546196 43 H 2.930869 4.299462 4.259556 5.300427 5.284316 44 H 9.807633 8.157024 10.517463 8.991198 10.145374 45 H 1.084345 3.401881 2.132000 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266268 3.314918 0.000000 34 H 9.868252 2.595273 1.778606 0.000000 35 H 8.292839 3.058508 4.276900 4.727828 0.000000 36 H 10.020044 2.493837 4.742108 4.532872 1.776047 37 H 9.104538 2.475473 4.896661 4.856704 1.774496 38 H 8.646897 4.034885 2.568280 3.478298 3.477090 39 H 10.482643 4.300055 4.508519 4.619375 3.513607 40 H 13.914132 4.513233 6.141341 4.679412 6.470440 41 H 12.962096 5.791036 6.572841 6.161502 5.545221 42 H 11.825800 4.755017 3.634100 2.541518 6.740114 43 H 6.624509 5.157612 4.669517 5.284472 5.936716 44 H 11.129524 6.907434 4.773921 5.187480 7.119729 45 H 4.583950 6.830171 6.005131 7.066119 6.642481 46 H 4.598456 5.585201 4.269136 5.814518 3.952260 47 H 2.675066 8.948868 7.736512 9.076959 8.160351 48 H 2.675715 8.056737 6.502730 8.162236 6.180833 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139682 4.681543 2.399557 0.000000 40 H 4.982737 6.188877 6.023459 4.948185 0.000000 41 H 4.513169 6.280414 4.739078 2.495003 4.297512 42 H 6.247156 7.042439 4.523532 5.259566 4.309746 43 H 6.831112 5.625378 6.642806 8.316924 9.352783 44 H 7.182427 8.308150 3.712035 4.569605 6.816153 45 H 7.950333 6.657728 7.495648 9.291910 11.200524 46 H 5.623874 5.094877 4.210617 5.939489 9.435411 47 H 9.705737 8.494634 8.828926 10.721144 13.289281 48 H 7.925103 7.345254 6.299277 8.004438 11.858906 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461529 7.598399 0.000000 44 H 5.549833 4.165655 9.358842 0.000000 45 H 11.635805 9.355360 2.296826 10.330731 0.000000 46 H 8.422872 7.817601 4.765042 7.319177 4.294303 47 H 13.173601 11.225893 4.717136 11.490009 2.455648 48 H 10.456949 10.003017 6.316372 8.896972 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196890921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775560904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 766. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000448 -0.000003018 -0.000001973 2 9 0.000000301 -0.000002006 -0.000000420 3 9 -0.000000241 0.000001667 0.000000242 4 8 -0.000000227 0.000001432 0.000000509 5 7 0.000000188 -0.000000784 0.000002730 6 7 0.000000141 -0.000000308 -0.000001391 7 7 -0.000000016 0.000000469 0.000003672 8 7 0.000000089 -0.000000662 0.000004825 9 7 -0.000000370 0.000001718 -0.000000221 10 6 -0.000000039 0.000000155 0.000000110 11 6 0.000000017 -0.000000356 -0.000001574 12 6 0.000000159 -0.000001079 0.000001311 13 6 -0.000000080 0.000000541 0.000000126 14 6 -0.000000195 0.000000999 -0.000002684 15 6 0.000000064 -0.000001078 -0.000001551 16 6 0.000000070 -0.000000537 -0.000000123 17 6 -0.000000287 0.000002045 0.000000452 18 6 0.000000238 -0.000001322 -0.000001467 19 6 0.000000077 -0.000000196 -0.000000056 20 6 -0.000000366 0.000002453 0.000000456 21 6 0.000000330 -0.000001538 0.000003550 22 6 0.000000413 -0.000002756 -0.000001877 23 6 -0.000000233 0.000001316 0.000000188 24 6 0.000000078 -0.000000658 -0.000001238 25 6 0.000000016 0.000000487 0.000004722 26 6 0.000000096 -0.000001557 -0.000001663 27 6 -0.000000162 0.000000825 -0.000000505 28 6 0.000000121 -0.000001036 -0.000001167 29 6 -0.000000479 0.000001521 -0.000000461 30 6 -0.000000262 0.000000540 -0.000000665 31 6 0.000000271 0.000001391 -0.000000692 32 1 0.000000149 -0.000001202 -0.000001922 33 1 0.000000207 -0.000001286 0.000001394 34 1 0.000000360 -0.000002236 0.000000897 35 1 -0.000000314 0.000001888 -0.000002368 36 1 -0.000000264 0.000001508 -0.000002681 37 1 -0.000000144 0.000000609 -0.000003852 38 1 -0.000000212 0.000001553 0.000001621 39 1 -0.000000445 0.000002913 0.000000605 40 1 0.000000152 -0.000001077 -0.000000292 41 1 -0.000000546 0.000003615 0.000000681 42 1 0.000000419 -0.000002516 0.000003160 43 1 0.000000533 -0.000003761 -0.000001953 44 1 -0.000000141 0.000001397 0.000005626 45 1 0.000000397 -0.000002664 -0.000002196 46 1 -0.000000208 0.000001518 -0.000000302 47 1 0.000000271 -0.000001582 -0.000001706 48 1 -0.000000371 0.000002654 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000098 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= 3.77D-11 DEPred=-2.96D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.33434825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38552 0.61448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18376 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07434 -0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 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0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 -0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 -0.00000 0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.637862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707137 2.595527 2 9 0 -3.549900 -0.986222 1.770215 3 9 0 -6.992735 -0.953918 -1.394661 4 8 0 -0.814902 0.232458 -1.269227 5 7 0 -2.113591 2.018089 0.699641 6 7 0 1.554228 -1.055080 0.250589 7 7 0 -1.845282 2.724882 -0.422835 8 7 0 -3.653237 3.571444 0.626011 9 7 0 8.627935 0.999053 -1.668070 10 6 0 -1.513028 -0.224065 -0.137169 11 6 0 -0.879505 -1.583709 0.285874 12 6 0 -1.361779 0.816097 1.000573 13 6 0 -2.998514 -0.432739 -0.467572 14 6 0 -0.817896 -2.562573 -0.891169 15 6 0 0.487905 -1.412398 0.896647 16 6 0 -3.943213 -0.798703 0.489576 17 6 0 -3.470737 -0.253405 -1.767722 18 6 0 2.656780 -0.986630 1.076204 19 6 0 -5.286717 -0.979858 0.211903 20 6 0 -4.810256 -0.424965 -2.099523 21 6 0 -3.197490 2.528938 1.301324 22 6 0 2.414576 -1.304209 2.384059 23 6 0 -5.696307 -0.785242 -1.097841 24 6 0 3.951394 -0.574435 0.500176 25 6 0 -2.795501 3.643933 -0.420734 26 6 0 5.149806 -0.724932 1.208807 27 6 0 3.986510 -0.017526 -0.783959 28 6 0 6.354438 -0.319933 0.656942 29 6 0 5.185934 0.388958 -1.347034 30 6 0 6.375601 0.240365 -0.625622 31 6 0 7.621243 0.659737 -1.202521 32 1 0 -1.532492 -2.000838 1.057482 33 1 0 -0.306851 1.078885 1.099822 34 1 0 -1.726890 0.428211 1.950439 35 1 0 -0.157124 -2.177688 -1.668606 36 1 0 -1.813194 -2.713668 -1.315765 37 1 0 -0.436488 -3.528721 -0.552585 38 1 0 -1.008375 1.180227 -1.368713 39 1 0 -2.756869 0.021718 -2.534262 40 1 0 -5.984098 -1.260566 0.990689 41 1 0 -5.164523 -0.283345 -3.113205 42 1 0 -3.605922 2.119145 2.213678 43 1 0 3.099186 -1.311066 3.219133 44 1 0 -2.864367 4.390454 -1.198644 45 1 0 5.151021 -1.173098 2.196202 46 1 0 3.059592 0.094141 -1.333821 47 1 0 7.278064 -0.441144 1.211245 48 1 0 5.205121 0.821895 -2.340724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602045 4.266568 6.291967 0.000000 5 N 5.072426 3.497856 6.084815 2.958296 0.000000 6 N 2.560201 5.325986 8.704462 3.095217 4.806133 7 N 5.961631 4.635459 6.401117 2.826701 1.353329 8 N 7.156780 4.700233 5.976141 4.774610 2.188342 9 N 9.349083 12.808699 15.744655 9.482295 11.046487 10 C 3.851494 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371218 2.391856 3.829768 12 C 3.662341 2.937444 6.370069 2.406595 1.449333 13 C 5.013328 2.370245 4.133392 2.419359 2.855176 14 C 3.921572 4.126947 6.400774 2.820485 5.019161 15 C 1.745602 4.153146 7.837109 3.015604 4.309853 16 C 5.232681 1.352736 3.588040 3.734034 3.365406 17 C 6.249066 3.613902 3.610313 2.745545 3.617929 18 C 2.534771 6.245361 9.960893 4.363461 5.650361 19 C 6.540182 2.333433 2.343548 4.864214 4.392528 20 C 7.397010 4.108330 2.353686 4.133334 4.590842 21 C 5.939815 3.563762 5.813992 4.190260 1.340830 22 C 1.715963 6.004406 10.143911 5.112472 5.863380 23 C 7.495025 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619186 11.113433 5.147761 6.598865 25 C 7.097444 5.177616 6.301233 4.034956 2.088925 26 C 4.707196 8.721717 12.420619 6.529547 7.780768 27 C 4.968477 8.016212 11.036015 4.832343 6.599700 28 C 6.081088 9.988955 13.518803 7.444105 8.784970 29 C 6.286960 9.376735 12.252574 6.003381 7.754097 30 C 6.760399 10.283974 13.443591 7.219254 8.773996 31 C 8.191658 11.676506 14.704053 8.447223 10.011511 32 H 2.776254 2.367989 6.076455 3.303956 4.076458 33 H 3.337264 3.902751 7.419959 2.566504 2.075226 34 H 3.340765 2.314404 6.389766 3.352057 2.059550 35 H 4.386964 4.975541 6.949694 2.530016 5.200087 36 H 4.788830 3.939986 5.470885 3.111014 5.151856 37 H 3.828901 4.642525 7.093876 3.847498 5.928562 38 H 5.213385 4.583199 6.353567 0.972417 2.490302 39 H 6.455414 4.491476 4.493675 2.327221 3.854534 40 H 6.946829 2.570650 2.607926 5.835831 5.080857 41 H 8.349692 5.191227 2.597194 4.752422 5.398387 42 H 5.817898 3.137372 5.825318 4.845617 2.128278 43 H 2.453023 6.812873 11.102321 6.152067 6.678635 44 H 8.044423 6.180026 6.756046 4.636186 3.129739 45 H 4.441317 8.713347 12.665431 7.041095 8.074526 46 H 4.896150 7.381572 10.106998 3.877500 5.882038 47 H 6.782588 10.856076 14.515833 8.491324 9.721768 48 H 7.107829 9.839690 12.362695 6.142981 8.014877 6 7 8 9 10 6 N 0.000000 7 N 5.128185 0.000000 8 N 6.975912 2.255094 0.000000 9 N 7.611705 10.687252 12.755673 0.000000 10 C 3.201406 2.981322 4.423666 10.328543 0.000000 11 C 2.490733 4.472019 5.863862 10.043902 1.558509 12 C 3.544979 2.429676 3.603195 10.341639 1.548958 13 C 4.650862 3.361921 4.202150 11.775633 1.536026 14 C 3.033664 5.406666 6.925833 10.124845 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546497 16 C 5.508602 4.201126 4.381881 12.881037 2.574649 17 C 5.474170 3.649797 4.515832 12.163735 2.547977 18 C 1.379111 6.024201 7.797116 6.865032 4.409204 19 C 6.841467 5.096221 4.853255 14.179842 3.864427 20 C 6.813716 4.639385 4.973783 13.520316 3.842252 21 C 6.043844 2.199906 1.323091 12.288146 3.533510 22 C 2.313862 6.500662 7.980042 7.767277 4.790550 23 C 7.379792 5.254236 5.111410 14.446203 4.328699 24 C 2.457585 6.733416 8.662249 5.389544 5.512611 25 C 6.438287 1.321959 1.355227 11.791782 4.084917 26 C 3.735688 7.968357 9.812852 4.831762 6.815855 27 C 2.839509 6.454534 8.557713 4.833002 5.541292 28 C 4.873149 8.813184 10.737659 3.509159 7.908023 29 C 4.222196 7.466504 9.599587 3.510363 6.834886 30 C 5.068685 8.590510 10.641441 2.595248 7.917371 31 C 6.469993 9.720485 11.787090 1.159870 9.238561 32 H 3.327668 4.962017 5.977797 10.939024 2.141144 33 H 2.956115 2.719294 4.199482 9.354036 2.163952 34 H 3.981881 3.304716 3.917248 10.983709 2.197568 35 H 2.805758 5.332636 7.109190 9.341784 2.828502 36 H 4.067420 5.511458 6.830730 11.087181 2.770796 37 H 3.275200 6.411637 7.883458 10.193567 3.500324 38 H 3.766387 1.995258 4.085601 9.642660 1.934789 39 H 5.244086 3.549114 4.836461 11.459460 2.711752 40 H 7.577355 5.917064 5.377194 15.022861 4.726188 41 H 7.553297 5.225407 5.578989 13.927127 4.711021 42 H 6.368404 3.227688 2.152230 12.883703 3.923941 43 H 3.356289 7.348508 8.726878 7.732300 5.806794 44 H 7.160873 2.101082 2.149991 11.991454 4.924087 45 H 4.090997 8.426260 10.123791 5.633806 7.124243 46 H 2.469249 5.639900 7.809907 5.651286 4.737308 47 H 5.836273 9.794355 11.659190 3.490956 8.896553 48 H 4.854582 7.550353 9.738174 3.492779 7.147252 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845166 4.491897 17 C 3.563909 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405038 5.888326 4.292730 2.217552 19 C 4.449003 4.387778 2.448857 4.867455 5.831143 20 C 4.741688 4.800295 2.438388 4.687048 6.166244 21 C 4.828878 2.528658 3.455447 6.032659 5.411102 22 C 3.915542 4.546491 6.180032 4.770689 2.436423 23 C 5.074820 5.075014 2.792774 5.196202 6.528077 24 C 4.939853 5.514870 7.018393 5.351137 3.585405 25 C 5.612359 3.474526 4.081992 6.530923 6.171120 26 C 6.159700 6.694690 8.324106 6.587890 4.722645 27 C 5.222603 5.699445 7.004503 5.437930 4.124360 28 C 7.352874 7.806961 9.420985 7.672578 5.972197 29 C 6.583871 6.968949 8.272474 6.705619 5.509126 30 C 7.536222 7.927359 9.399578 7.724855 6.301896 31 C 8.916900 9.250555 10.701070 9.038767 7.719117 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622862 34 H 2.745298 1.089040 2.864444 4.224428 3.066534 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715578 3.777947 3.753986 39 H 3.749007 3.882315 2.129819 3.624628 4.935218 40 H 5.163143 5.067392 3.424257 5.650332 6.474466 41 H 5.621927 5.709011 3.422468 5.387531 7.021654 42 H 4.986071 2.864565 3.751021 6.271495 5.564691 43 H 4.950589 5.417291 7.179498 5.814154 3.496140 44 H 6.467929 4.457618 4.880128 7.254459 7.021472 45 H 6.339180 6.913970 8.605739 6.862250 4.846726 46 H 4.577672 5.051647 6.142364 4.721121 3.722663 47 H 8.289011 8.733380 10.412807 8.629321 6.866482 48 H 7.050434 7.368071 8.507786 7.059219 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151523 6.832450 4.226506 4.784592 22 C 6.653276 7.278625 1.367481 8.008331 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897799 7.767526 1.475717 9.251496 9.140421 25 C 4.677918 4.178465 7.308235 5.290163 4.840816 26 C 9.121718 9.132131 2.510229 10.487126 10.499422 27 C 8.069241 7.525554 2.483456 9.376064 8.903921 28 C 10.310133 10.120152 3.780600 11.668335 11.500413 29 C 9.387492 8.690660 3.763103 10.676159 10.057461 30 C 10.430784 9.924645 4.269820 11.755852 11.302143 31 C 11.778238 11.143846 5.705174 13.088327 12.510930 32 H 2.753039 3.846049 4.310333 3.981408 4.815994 33 H 4.137737 4.473028 3.612481 5.461309 5.725210 34 H 2.924299 4.162971 4.688563 4.204466 5.161129 35 H 4.570976 3.833108 4.107390 5.593196 4.990928 36 H 3.385753 3.000767 5.355824 4.171957 3.851598 37 H 4.564671 4.627193 4.322440 5.532257 5.581770 38 H 3.997834 2.877106 4.909811 5.046635 4.191065 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405896 4.636681 7.082451 4.054133 5.150400 43 H 7.570230 8.315724 2.212041 8.914960 9.572489 44 H 5.562495 4.717729 8.035610 6.057860 5.271274 45 H 9.260553 9.533795 2.740512 10.626437 10.873821 46 H 7.291174 6.553949 2.671806 8.555911 7.924031 47 H 11.250143 11.155547 4.655326 12.615967 12.533512 48 H 9.712309 8.760999 4.630356 10.947186 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834495 2.538385 9.781424 0.000000 25 C 2.090525 7.713356 5.337672 8.010200 0.000000 26 C 8.959552 3.032864 11.088843 1.400356 9.212507 27 C 7.902072 3.763359 9.718275 1.400137 7.715821 28 C 9.988525 4.412963 12.186724 2.421562 10.029706 29 C 9.048487 4.946544 10.948243 2.421652 8.669268 30 C 10.029694 5.208993 12.124596 2.794298 9.784445 31 C 11.260913 6.620425 13.396122 4.229675 10.863940 32 H 4.832241 4.221900 4.843599 5.693701 5.970239 33 H 3.240224 3.838563 6.111541 4.607135 3.883933 34 H 2.645197 4.510104 5.149831 5.945711 4.135851 35 H 6.341659 4.878595 5.739968 4.914667 6.512257 36 H 6.020826 5.792177 4.341069 6.411275 6.495005 37 H 6.910524 4.658422 5.957322 5.393480 7.551774 38 H 3.706797 5.654406 5.090496 5.583090 3.187841 39 H 4.603479 7.258911 3.369686 7.386745 4.193917 40 H 4.714023 8.513583 2.161183 9.971228 6.017754 41 H 5.591621 9.418323 2.143918 9.810261 5.318381 42 H 1.080340 6.927826 4.875585 8.203931 3.149902 43 H 7.620483 1.079855 9.811904 2.943062 8.517510 44 H 3.134654 8.551736 5.900667 8.601786 1.080361 45 H 9.176247 2.746018 11.343090 2.161945 9.653981 46 H 7.212718 4.024185 8.803111 2.146125 6.907739 47 H 10.888836 5.076800 13.182739 3.404426 10.992176 48 H 9.315706 5.884813 11.089129 3.404744 8.698288 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146855 8.074004 7.525296 8.390100 33 H 5.748107 4.814945 6.820968 6.052585 6.952369 34 H 7.012040 6.349690 8.218316 7.659113 8.504219 35 H 6.209147 4.755902 7.159599 5.936274 7.043528 36 H 7.668892 6.417833 8.736804 7.656048 8.732639 37 H 6.493876 5.651986 7.607625 6.898623 7.785622 38 H 6.942365 5.169664 7.782337 6.244681 7.480550 39 H 8.779724 6.966940 9.660042 8.039433 9.332348 40 H 11.148914 10.203310 12.378838 11.530633 12.554975 41 H 11.191969 9.446558 12.120306 10.521565 11.816802 42 H 9.260740 8.437785 10.372140 9.642041 10.546195 43 H 2.930872 4.299458 4.259557 5.300423 5.284314 44 H 9.807648 8.157008 10.517477 8.991182 10.145374 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266265 3.314919 0.000000 34 H 9.868250 2.595273 1.778606 0.000000 35 H 8.292841 3.058508 4.276900 4.727828 0.000000 36 H 10.020045 2.493837 4.742108 4.532873 1.776047 37 H 9.104539 2.475473 4.896661 4.856704 1.774496 38 H 8.646898 4.034885 2.568281 3.478298 3.477090 39 H 10.482643 4.300053 4.508520 4.619376 3.513605 40 H 13.914131 4.513231 6.141341 4.679413 6.470439 41 H 12.962097 5.791033 6.572842 6.161504 5.545219 42 H 11.825799 4.755015 3.634100 2.541518 6.740112 43 H 6.624507 5.157612 4.669522 5.284475 5.936714 44 H 11.129524 6.907432 4.773921 5.187480 7.119728 45 H 4.583951 6.830167 6.005151 7.066134 6.642465 46 H 4.598457 5.585204 4.269107 5.814497 3.952284 47 H 2.675066 8.948866 7.736526 9.076970 8.160340 48 H 2.675715 8.056740 6.502709 8.162220 6.180850 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139679 4.681541 2.399558 0.000000 40 H 4.982737 6.188876 6.023459 4.948185 0.000000 41 H 4.513166 6.280411 4.739079 2.495003 4.297512 42 H 6.247153 7.042437 4.523531 5.259565 4.309741 43 H 6.831111 5.625375 6.642810 8.316925 9.352783 44 H 7.182425 8.308148 3.712033 4.569605 6.816152 45 H 7.950319 6.657706 7.495660 9.291910 11.200526 46 H 5.623892 5.094903 4.210600 5.939488 9.435406 47 H 9.705727 8.494619 8.828936 10.721145 13.289283 48 H 7.925118 7.345274 6.299265 8.004437 11.858902 41 42 43 44 45 41 H 0.000000 42 H 6.047882 0.000000 43 H 10.461530 7.598405 0.000000 44 H 5.549834 4.165655 9.358849 0.000000 45 H 11.635803 9.355384 2.296835 10.330757 0.000000 46 H 8.422872 7.817574 4.765036 7.319144 4.294303 47 H 13.173601 11.225912 4.717139 11.490032 2.455649 48 H 10.456950 10.002995 6.316367 8.896943 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627757 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197536123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776206002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000436 -0.000003002 -0.000001994 2 9 0.000000298 -0.000001994 -0.000000391 3 9 -0.000000277 0.000001688 0.000000235 4 8 -0.000000229 0.000001440 0.000000487 5 7 0.000000124 -0.000000790 0.000002893 6 7 -0.000000012 -0.000000344 -0.000001379 7 7 -0.000000045 0.000000487 0.000003437 8 7 0.000000194 -0.000000709 0.000004847 9 7 -0.000000270 0.000001756 -0.000000265 10 6 0.000000020 0.000000131 0.000000109 11 6 0.000000037 -0.000000340 -0.000001541 12 6 0.000000223 -0.000001206 0.000001247 13 6 -0.000000099 0.000000549 0.000000129 14 6 -0.000000182 0.000000989 -0.000002690 15 6 0.000000168 -0.000001066 -0.000001611 16 6 0.000000107 -0.000000535 -0.000000108 17 6 -0.000000335 0.000002061 0.000000399 18 6 0.000000155 -0.000001260 -0.000001464 19 6 -0.000000036 -0.000000180 -0.000000126 20 6 -0.000000365 0.000002439 0.000000466 21 6 0.000000262 -0.000001424 0.000003518 22 6 0.000000396 -0.000002831 -0.000001793 23 6 -0.000000154 0.000001291 0.000000218 24 6 0.000000102 -0.000000683 -0.000001261 25 6 -0.000000033 0.000000527 0.000004802 26 6 0.000000231 -0.000001435 -0.000001623 27 6 -0.000000135 0.000000779 -0.000000659 28 6 0.000000102 -0.000000844 -0.000001410 29 6 -0.000000150 0.000001412 -0.000000328 30 6 -0.000000088 0.000000594 -0.000000744 31 6 -0.000000247 0.000001222 -0.000000451 32 1 0.000000175 -0.000001228 -0.000001906 33 1 0.000000223 -0.000001280 0.000001392 34 1 0.000000353 -0.000002241 0.000000898 35 1 -0.000000322 0.000001885 -0.000002350 36 1 -0.000000270 0.000001507 -0.000002682 37 1 -0.000000145 0.000000610 -0.000003860 38 1 -0.000000205 0.000001560 0.000001645 39 1 -0.000000423 0.000002918 0.000000627 40 1 0.000000171 -0.000001071 -0.000000283 41 1 -0.000000549 0.000003612 0.000000693 42 1 0.000000425 -0.000002494 0.000003160 43 1 0.000000556 -0.000003764 -0.000001939 44 1 -0.000000137 0.000001375 0.000005649 45 1 0.000000369 -0.000002596 -0.000002128 46 1 -0.000000227 0.000001433 -0.000000328 47 1 0.000000201 -0.000001496 -0.000001672 48 1 -0.000000395 0.000002548 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000043 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= -2.09D-11 DEPred=-3.64D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.17449028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70346 0.29654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 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2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 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 NO Predicted change in Energy=-4.611044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707138 2.595526 2 9 0 -3.549900 -0.986223 1.770214 3 9 0 -6.992736 -0.953915 -1.394661 4 8 0 -0.814902 0.232457 -1.269227 5 7 0 -2.113591 2.018088 0.699642 6 7 0 1.554227 -1.055081 0.250589 7 7 0 -1.845281 2.724881 -0.422834 8 7 0 -3.653235 3.571444 0.626015 9 7 0 8.627934 0.999054 -1.668070 10 6 0 -1.513028 -0.224065 -0.137169 11 6 0 -0.879505 -1.583710 0.285872 12 6 0 -1.361778 0.816096 1.000573 13 6 0 -2.998514 -0.432739 -0.467572 14 6 0 -0.817896 -2.562574 -0.891171 15 6 0 0.487905 -1.412399 0.896646 16 6 0 -3.943213 -0.798703 0.489576 17 6 0 -3.470738 -0.253404 -1.767722 18 6 0 2.656780 -0.986630 1.076203 19 6 0 -5.286717 -0.979857 0.211903 20 6 0 -4.810256 -0.424963 -2.099523 21 6 0 -3.197489 2.528938 1.301326 22 6 0 2.414575 -1.304210 2.384058 23 6 0 -5.696308 -0.785240 -1.097841 24 6 0 3.951394 -0.574435 0.500176 25 6 0 -2.795500 3.643934 -0.420731 26 6 0 5.149805 -0.724924 1.208809 27 6 0 3.986511 -0.017533 -0.783962 28 6 0 6.354437 -0.319926 0.656945 29 6 0 5.185935 0.388951 -1.347037 30 6 0 6.375601 0.240366 -0.625622 31 6 0 7.621243 0.659738 -1.202521 32 1 0 -1.532492 -2.000840 1.057481 33 1 0 -0.306850 1.078883 1.099821 34 1 0 -1.726889 0.428209 1.950439 35 1 0 -0.157124 -2.177688 -1.668607 36 1 0 -1.813195 -2.713668 -1.315767 37 1 0 -0.436489 -3.528722 -0.552587 38 1 0 -1.008375 1.180227 -1.368713 39 1 0 -2.756869 0.021719 -2.534261 40 1 0 -5.984098 -1.260566 0.990689 41 1 0 -5.164525 -0.283341 -3.113204 42 1 0 -3.605920 2.119145 2.213680 43 1 0 3.099185 -1.311067 3.219133 44 1 0 -2.864366 4.390456 -1.198640 45 1 0 5.151019 -1.173085 2.196208 46 1 0 3.059593 0.094129 -1.333827 47 1 0 7.278062 -0.441131 1.211251 48 1 0 5.205122 0.821883 -2.340729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602045 4.266568 6.291966 0.000000 5 N 5.072425 3.497856 6.084814 2.958296 0.000000 6 N 2.560201 5.325986 8.704462 3.095218 4.806133 7 N 5.961631 4.635460 6.401116 2.826701 1.353329 8 N 7.156778 4.700235 5.976142 4.774611 2.188342 9 N 9.349083 12.808699 15.744656 9.482295 11.046486 10 C 3.851494 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371218 2.391856 3.829769 12 C 3.662340 2.937444 6.370068 2.406595 1.449334 13 C 5.013328 2.370245 4.133392 2.419359 2.855176 14 C 3.921573 4.126948 6.400776 2.820485 5.019161 15 C 1.745602 4.153145 7.837109 3.015604 4.309853 16 C 5.232681 1.352736 3.588040 3.734034 3.365407 17 C 6.249066 3.613902 3.610313 2.745545 3.617929 18 C 2.534771 6.245360 9.960893 4.363462 5.650360 19 C 6.540181 2.333433 2.343548 4.864214 4.392528 20 C 7.397010 4.108330 2.353686 4.133334 4.590842 21 C 5.939814 3.563763 5.813993 4.190261 1.340830 22 C 1.715963 6.004405 10.143911 5.112472 5.863379 23 C 7.495024 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619185 11.113433 5.147761 6.598864 25 C 7.097443 5.177617 6.301233 4.034957 2.088925 26 C 4.707196 8.721715 12.420620 6.529547 7.780764 27 C 4.968478 8.016213 11.036015 4.832344 6.599703 28 C 6.081088 9.988954 13.518803 7.444104 8.784966 29 C 6.286960 9.376736 12.252575 6.003382 7.754100 30 C 6.760399 10.283974 13.443592 7.219254 8.773996 31 C 8.191658 11.676506 14.704053 8.447223 10.011510 32 H 2.776254 2.367989 6.076456 3.303956 4.076458 33 H 3.337263 3.902751 7.419958 2.566505 2.075226 34 H 3.340764 2.314404 6.389765 3.352057 2.059550 35 H 4.386964 4.975542 6.949695 2.530016 5.200087 36 H 4.788830 3.939986 5.470887 3.111014 5.151857 37 H 3.828901 4.642525 7.093878 3.847498 5.928563 38 H 5.213385 4.583200 6.353567 0.972417 2.490302 39 H 6.455414 4.491476 4.493676 2.327221 3.854533 40 H 6.946829 2.570650 2.607926 5.835831 5.080857 41 H 8.349692 5.191227 2.597194 4.752422 5.398386 42 H 5.817897 3.137373 5.825319 4.845618 2.128279 43 H 2.453023 6.812872 11.102321 6.152067 6.678634 44 H 8.044422 6.180027 6.756046 4.636187 3.129739 45 H 4.441317 8.713345 12.665432 7.041094 8.074519 46 H 4.896150 7.381574 10.106999 3.877503 5.882045 47 H 6.782588 10.856074 14.515833 8.491324 9.721762 48 H 7.107830 9.839691 12.362696 6.142983 8.014881 6 7 8 9 10 6 N 0.000000 7 N 5.128185 0.000000 8 N 6.975912 2.255094 0.000000 9 N 7.611705 10.687251 12.755671 0.000000 10 C 3.201406 2.981323 4.423667 10.328543 0.000000 11 C 2.490733 4.472019 5.863863 10.043902 1.558509 12 C 3.544978 2.429676 3.603195 10.341639 1.548958 13 C 4.650862 3.361921 4.202151 11.775633 1.536027 14 C 3.033664 5.406667 6.925834 10.124845 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546497 16 C 5.508602 4.201126 4.381882 12.881037 2.574649 17 C 5.474170 3.649797 4.515833 12.163735 2.547977 18 C 1.379111 6.024200 7.797115 6.865032 4.409204 19 C 6.841468 5.096220 4.853257 14.179842 3.864428 20 C 6.813716 4.639384 4.973784 13.520316 3.842252 21 C 6.043844 2.199906 1.323091 12.288144 3.533511 22 C 2.313861 6.500661 7.980040 7.767277 4.790550 23 C 7.379793 5.254236 5.111411 14.446203 4.328699 24 C 2.457585 6.733416 8.662248 5.389544 5.512611 25 C 6.438287 1.321959 1.355227 11.791781 4.084918 26 C 3.735688 7.968353 9.812846 4.831762 6.815854 27 C 2.839508 6.454538 8.557717 4.833002 5.541293 28 C 4.873150 8.813181 10.737654 3.509159 7.908022 29 C 4.222196 7.466507 9.599590 3.510363 6.834887 30 C 5.068685 8.590509 10.641439 2.595248 7.917371 31 C 6.469993 9.720485 11.787088 1.159870 9.238561 32 H 3.327668 4.962017 5.977798 10.939025 2.141144 33 H 2.956114 2.719294 4.199481 9.354035 2.163952 34 H 3.981880 3.304716 3.917249 10.983708 2.197568 35 H 2.805759 5.332637 7.109192 9.341785 2.828502 36 H 4.067421 5.511459 6.830732 11.087182 2.770796 37 H 3.275201 6.411637 7.883459 10.193568 3.500324 38 H 3.766387 1.995259 4.085602 9.642660 1.934789 39 H 5.244087 3.549113 4.836462 11.459460 2.711752 40 H 7.577356 5.917063 5.377195 15.022861 4.726188 41 H 7.553298 5.225406 5.578990 13.927127 4.711021 42 H 6.368403 3.227688 2.152230 12.883702 3.923942 43 H 3.356289 7.348507 8.726876 7.732301 5.806794 44 H 7.160873 2.101082 2.149991 11.991453 4.924088 45 H 4.090999 8.426253 10.123782 5.633806 7.124242 46 H 2.469248 5.639908 7.809915 5.651286 4.737310 47 H 5.836274 9.794349 11.659182 3.490956 8.896552 48 H 4.854581 7.550359 9.738180 3.492779 7.147254 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845167 4.491897 17 C 3.563909 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405037 5.888326 4.292730 2.217552 19 C 4.449003 4.387778 2.448857 4.867456 5.831143 20 C 4.741689 4.800294 2.438388 4.687050 6.166245 21 C 4.828878 2.528658 3.455448 6.032660 5.411102 22 C 3.915542 4.546490 6.180031 4.770689 2.436423 23 C 5.074821 5.075014 2.792774 5.196203 6.528078 24 C 4.939854 5.514869 7.018393 5.351138 3.585405 25 C 5.612360 3.474526 4.081993 6.530924 6.171121 26 C 6.159700 6.694686 8.324105 6.587893 4.722645 27 C 5.222602 5.699448 7.004504 5.437928 4.124360 28 C 7.352874 7.806958 9.420984 7.672581 5.972198 29 C 6.583871 6.968951 8.272475 6.705618 5.509126 30 C 7.536222 7.927359 9.399579 7.724856 6.301896 31 C 8.916900 9.250554 10.701070 9.038767 7.719117 32 H 1.093512 2.822678 2.633239 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622862 34 H 2.745298 1.089040 2.864444 4.224428 3.066534 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423014 2.715578 3.777947 3.753986 39 H 3.749007 3.882315 2.129819 3.624629 4.935219 40 H 5.163144 5.067392 3.424257 5.650333 6.474466 41 H 5.621928 5.709011 3.422468 5.387533 7.021654 42 H 4.986072 2.864565 3.751022 6.271496 5.564690 43 H 4.950589 5.417290 7.179498 5.814154 3.496140 44 H 6.467930 4.457618 4.880129 7.254461 7.021472 45 H 6.339181 6.913965 8.605738 6.862255 4.846727 46 H 4.577671 5.051652 6.142365 4.721117 3.722663 47 H 8.289012 8.733376 10.412806 8.629325 6.866482 48 H 7.050433 7.368074 8.507787 7.059215 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505458 4.151524 6.832449 4.226507 4.784593 22 C 6.653275 7.278625 1.367481 8.008331 8.548319 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897799 7.767526 1.475717 9.251496 9.140421 25 C 4.677919 4.178465 7.308234 5.290164 4.840817 26 C 9.121717 9.132131 2.510229 10.487126 10.499422 27 C 8.069241 7.525555 2.483456 9.376064 8.903922 28 C 10.310132 10.120152 3.780600 11.668335 11.500414 29 C 9.387493 8.690660 3.763104 10.676159 10.057462 30 C 10.430784 9.924645 4.269820 11.755852 11.302144 31 C 11.778238 11.143847 5.705174 13.088327 12.510930 32 H 2.753039 3.846050 4.310333 3.981409 4.815994 33 H 4.137737 4.473028 3.612479 5.461308 5.725210 34 H 2.924299 4.162970 4.688562 4.204466 5.161128 35 H 4.570977 3.833110 4.107390 5.593197 4.990930 36 H 3.385754 3.000768 5.355824 4.171958 3.851600 37 H 4.564671 4.627194 4.322441 5.532258 5.581772 38 H 3.997834 2.877105 4.909811 5.046635 4.191065 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405898 4.636682 7.082450 4.054135 5.150401 43 H 7.570230 8.315724 2.212042 8.914959 9.572489 44 H 5.562496 4.717730 8.035609 6.057861 5.271275 45 H 9.260552 9.533795 2.740512 10.626436 10.873822 46 H 7.291176 6.553951 2.671806 8.555912 7.924032 47 H 11.250142 11.155547 4.655326 12.615967 12.533513 48 H 9.712310 8.761000 4.630356 10.947187 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834493 2.538385 9.781424 0.000000 25 C 2.090525 7.713355 5.337672 8.010199 0.000000 26 C 8.959547 3.032864 11.088843 1.400356 9.212502 27 C 7.902075 3.763359 9.718276 1.400137 7.715824 28 C 9.988520 4.412963 12.186724 2.421562 10.029701 29 C 9.048490 4.946545 10.948244 2.421652 8.669271 30 C 10.029693 5.208994 12.124597 2.794298 9.784444 31 C 11.260911 6.620425 13.396122 4.229675 10.863938 32 H 4.832242 4.221900 4.843600 5.693701 5.970240 33 H 3.240224 3.838561 6.111541 4.607134 3.883933 34 H 2.645198 4.510103 5.149830 5.945710 4.135851 35 H 6.341660 4.878596 5.739970 4.914668 6.512258 36 H 6.020827 5.792177 4.341071 6.411275 6.495006 37 H 6.910525 4.658423 5.957323 5.393481 7.551775 38 H 3.706797 5.654405 5.090496 5.583090 3.187842 39 H 4.603479 7.258911 3.369687 7.386745 4.193917 40 H 4.714024 8.513583 2.161183 9.971228 6.017755 41 H 5.591621 9.418323 2.143918 9.810261 5.318381 42 H 1.080340 6.927824 4.875587 8.203930 3.149902 43 H 7.620480 1.079855 9.811904 2.943062 8.517509 44 H 3.134654 8.551734 5.900668 8.601785 1.080361 45 H 9.176239 2.746017 11.343090 2.161945 9.653974 46 H 7.212725 4.024186 8.803112 2.146125 6.907748 47 H 10.888829 5.076799 13.182739 3.404426 10.992169 48 H 9.315711 5.884814 11.089130 3.404744 8.698294 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804701 6.146854 8.074004 7.525296 8.390100 33 H 5.748103 4.814948 6.820964 6.052587 6.952368 34 H 7.012036 6.349691 8.218312 7.659114 8.504218 35 H 6.209150 4.755899 7.159601 5.936272 7.043529 36 H 7.668895 6.417830 8.736807 7.656046 8.732639 37 H 6.493880 5.651983 7.607628 6.898621 7.785623 38 H 6.942363 5.169666 7.782335 6.244683 7.480550 39 H 8.779724 6.966941 9.660042 8.039434 9.332348 40 H 11.148914 10.203311 12.378837 11.530633 12.554976 41 H 11.191970 9.446559 12.120307 10.521565 11.816803 42 H 9.260735 8.437787 10.372135 9.642043 10.546194 43 H 2.930871 4.299459 4.259557 5.300424 5.284315 44 H 9.807643 8.157012 10.517472 8.991185 10.145373 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266264 3.314919 0.000000 34 H 9.868249 2.595273 1.778606 0.000000 35 H 8.292841 3.058508 4.276900 4.727828 0.000000 36 H 10.020046 2.493837 4.742108 4.532873 1.776047 37 H 9.104540 2.475473 4.896661 4.856704 1.774496 38 H 8.646898 4.034885 2.568281 3.478298 3.477090 39 H 10.482644 4.300054 4.508519 4.619375 3.513606 40 H 13.914131 4.513232 6.141341 4.679413 6.470440 41 H 12.962097 5.791034 6.572841 6.161503 5.545221 42 H 11.825797 4.755016 3.634100 2.541518 6.740113 43 H 6.624507 5.157612 4.669521 5.284474 5.936715 44 H 11.129523 6.907433 4.773921 5.187480 7.119730 45 H 4.583950 6.830168 6.005145 7.066128 6.642469 46 H 4.598457 5.585203 4.269113 5.814502 3.952278 47 H 2.675066 8.948866 7.736521 9.076966 8.160343 48 H 2.675715 8.056739 6.502713 8.162223 6.180846 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139681 4.681542 2.399557 0.000000 40 H 4.982738 6.188877 6.023459 4.948185 0.000000 41 H 4.513167 6.280412 4.739078 2.495003 4.297512 42 H 6.247154 7.042438 4.523532 5.259565 4.309743 43 H 6.831111 5.625376 6.642810 8.316925 9.352783 44 H 7.182427 8.308150 3.712034 4.569606 6.816152 45 H 7.950323 6.657713 7.495657 9.291910 11.200525 46 H 5.623888 5.094897 4.210605 5.939489 9.435408 47 H 9.705730 8.494624 8.828933 10.721145 13.289282 48 H 7.925115 7.345270 6.299268 8.004438 11.858903 41 42 43 44 45 41 H 0.000000 42 H 6.047883 0.000000 43 H 10.461530 7.598403 0.000000 44 H 5.549835 4.165655 9.358848 0.000000 45 H 11.635804 9.355376 2.296832 10.330749 0.000000 46 H 8.422873 7.817580 4.765038 7.319153 4.294303 47 H 13.173602 11.225905 4.717138 11.490025 2.455649 48 H 10.456951 10.002999 6.316368 8.896950 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196994494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775664422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003021 -0.000001988 2 9 0.000000306 -0.000002004 -0.000000388 3 9 -0.000000248 0.000001662 0.000000237 4 8 -0.000000210 0.000001439 0.000000512 5 7 0.000000079 -0.000000796 0.000002888 6 7 -0.000000013 -0.000000331 -0.000001390 7 7 0.000000051 0.000000554 0.000003402 8 7 0.000000229 -0.000000799 0.000004876 9 7 -0.000000268 0.000001751 -0.000000267 10 6 -0.000000007 0.000000148 0.000000075 11 6 0.000000025 -0.000000335 -0.000001545 12 6 0.000000230 -0.000001220 0.000001274 13 6 -0.000000083 0.000000572 0.000000146 14 6 -0.000000189 0.000001006 -0.000002688 15 6 0.000000187 -0.000001039 -0.000001609 16 6 0.000000073 -0.000000523 -0.000000111 17 6 -0.000000328 0.000002041 0.000000394 18 6 0.000000139 -0.000001318 -0.000001487 19 6 0.000000009 -0.000000191 -0.000000096 20 6 -0.000000359 0.000002441 0.000000466 21 6 0.000000180 -0.000001392 0.000003584 22 6 0.000000390 -0.000002808 -0.000001767 23 6 -0.000000199 0.000001328 0.000000199 24 6 0.000000126 -0.000000661 -0.000001230 25 6 -0.000000042 0.000000492 0.000004775 26 6 0.000000243 -0.000001503 -0.000001624 27 6 -0.000000134 0.000000845 -0.000000651 28 6 0.000000111 -0.000000874 -0.000001428 29 6 -0.000000157 0.000001454 -0.000000332 30 6 -0.000000095 0.000000596 -0.000000747 31 6 -0.000000258 0.000001218 -0.000000448 32 1 0.000000153 -0.000001215 -0.000001912 33 1 0.000000226 -0.000001267 0.000001389 34 1 0.000000345 -0.000002234 0.000000909 35 1 -0.000000321 0.000001885 -0.000002358 36 1 -0.000000267 0.000001506 -0.000002683 37 1 -0.000000145 0.000000614 -0.000003858 38 1 -0.000000210 0.000001554 0.000001640 39 1 -0.000000437 0.000002903 0.000000617 40 1 0.000000164 -0.000001071 -0.000000285 41 1 -0.000000543 0.000003604 0.000000688 42 1 0.000000446 -0.000002499 0.000003136 43 1 0.000000551 -0.000003760 -0.000001942 44 1 -0.000000135 0.000001369 0.000005631 45 1 0.000000372 -0.000002634 -0.000002153 46 1 -0.000000243 0.000001469 -0.000000318 47 1 0.000000207 -0.000001543 -0.000001686 48 1 -0.000000403 0.000002586 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001548 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 0.000000035 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -6.00D-11 DEPred=-4.61D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.50541898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 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0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11858 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.104918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707134 2.595531 2 9 0 -3.549900 -0.986211 1.770219 3 9 0 -6.992734 -0.953929 -1.394659 4 8 0 -0.814902 0.232455 -1.269228 5 7 0 -2.113592 2.018093 0.699633 6 7 0 1.554227 -1.055076 0.250593 7 7 0 -1.845282 2.724883 -0.422845 8 7 0 -3.653244 3.571442 0.625994 9 7 0 8.627936 0.999052 -1.668069 10 6 0 -1.513028 -0.224063 -0.137168 11 6 0 -0.879505 -1.583706 0.285880 12 6 0 -1.361779 0.816103 1.000570 13 6 0 -2.998513 -0.432739 -0.467571 14 6 0 -0.817897 -2.562575 -0.891159 15 6 0 0.487906 -1.412393 0.896652 16 6 0 -3.943213 -0.798699 0.489579 17 6 0 -3.470736 -0.253413 -1.767722 18 6 0 2.656781 -0.986628 1.076206 19 6 0 -5.286716 -0.979857 0.211906 20 6 0 -4.810255 -0.424977 -2.099523 21 6 0 -3.197495 2.528940 1.301312 22 6 0 2.414578 -1.304207 2.384061 23 6 0 -5.696306 -0.785249 -1.097839 24 6 0 3.951395 -0.574433 0.500177 25 6 0 -2.795505 3.643931 -0.420749 26 6 0 5.149812 -0.724970 1.208791 27 6 0 3.986506 -0.017485 -0.783941 28 6 0 6.354444 -0.319972 0.656926 29 6 0 5.185930 0.388999 -1.347016 30 6 0 6.375602 0.240366 -0.625620 31 6 0 7.621244 0.659737 -1.202519 32 1 0 -1.532492 -2.000832 1.057490 33 1 0 -0.306851 1.078892 1.099817 34 1 0 -1.726889 0.428220 1.950437 35 1 0 -0.157124 -2.177693 -1.668597 36 1 0 -1.813195 -2.713671 -1.315754 37 1 0 -0.436489 -3.528722 -0.552571 38 1 0 -1.008375 1.180224 -1.368717 39 1 0 -2.756868 0.021707 -2.534262 40 1 0 -5.984097 -1.260562 0.990693 41 1 0 -5.164522 -0.283362 -3.113205 42 1 0 -3.605927 2.119149 2.213665 43 1 0 3.099191 -1.311064 3.219134 44 1 0 -2.864372 4.390449 -1.198661 45 1 0 5.151030 -1.173169 2.196172 46 1 0 3.059583 0.094212 -1.333790 47 1 0 7.278075 -0.441215 1.211215 48 1 0 5.205112 0.821966 -2.340692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447084 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602048 4.266568 6.291967 0.000000 5 N 5.072433 3.497853 6.084817 2.958296 0.000000 6 N 2.560201 5.325986 8.704460 3.095217 4.806132 7 N 5.961638 4.635458 6.401120 2.826702 1.353329 8 N 7.156788 4.700227 5.976137 4.774608 2.188342 9 N 9.349082 12.808699 15.744656 9.482296 11.046488 10 C 3.851498 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371216 2.391856 3.829768 12 C 3.662347 2.937443 6.370070 2.406595 1.449334 13 C 5.013330 2.370245 4.133392 2.419359 2.855176 14 C 3.921569 4.126948 6.400771 2.820486 5.019160 15 C 1.745602 4.153146 7.837108 3.015604 4.309854 16 C 5.232684 1.352736 3.588039 3.734034 3.365405 17 C 6.249067 3.613902 3.610313 2.745545 3.617931 18 C 2.534770 6.245362 9.960892 4.363463 5.650364 19 C 6.540183 2.333433 2.343548 4.864214 4.392528 20 C 7.397011 4.108330 2.353686 4.133334 4.590844 21 C 5.939823 3.563755 5.813989 4.190258 1.340830 22 C 1.715963 6.004409 10.143911 5.112475 5.863387 23 C 7.495026 3.587925 1.340626 4.989309 4.891367 24 C 3.982235 7.619186 11.113432 5.147762 6.598867 25 C 7.097452 5.177612 6.301233 4.034956 2.088925 26 C 4.707196 8.721722 12.420619 6.529552 7.780789 27 C 4.968476 8.016207 11.036014 4.832338 6.599679 28 C 6.081088 9.988960 13.518803 7.444109 8.784988 29 C 6.286959 9.376731 12.252574 6.003377 7.754079 30 C 6.760398 10.283974 13.443591 7.219255 8.773997 31 C 8.191656 11.676506 14.704053 8.447224 10.011512 32 H 2.776253 2.367989 6.076453 3.303956 4.076457 33 H 3.337272 3.902750 7.419960 2.566504 2.075226 34 H 3.340772 2.314403 6.389767 3.352057 2.059551 35 H 4.386961 4.975542 6.949691 2.530017 5.200088 36 H 4.788827 3.939986 5.470881 3.111015 5.151856 37 H 3.828895 4.642525 7.093871 3.847499 5.928562 38 H 5.213390 4.583199 6.353568 0.972417 2.490302 39 H 6.455416 4.491476 4.493676 2.327221 3.854535 40 H 6.946831 2.570650 2.607926 5.835831 5.080857 41 H 8.349693 5.191227 2.597194 4.752422 5.398389 42 H 5.817906 3.137363 5.825313 4.845615 2.128278 43 H 2.453023 6.812877 11.102323 6.152070 6.678644 44 H 8.044430 6.180022 6.756047 4.636186 3.129739 45 H 4.441317 8.713356 12.665430 7.041102 8.074560 46 H 4.896147 7.381562 10.106996 3.877488 5.881996 47 H 6.782589 10.856083 14.515834 8.491331 9.721796 48 H 7.107828 9.839682 12.362695 6.142974 8.014845 6 7 8 9 10 6 N 0.000000 7 N 5.128184 0.000000 8 N 6.975912 2.255094 0.000000 9 N 7.611705 10.687253 12.755677 0.000000 10 C 3.201405 2.981323 4.423663 10.328544 0.000000 11 C 2.490732 4.472019 5.863860 10.043903 1.558509 12 C 3.544978 2.429676 3.603195 10.341639 1.548958 13 C 4.650861 3.361922 4.202145 11.775633 1.536027 14 C 3.033665 5.406668 6.925829 10.124847 2.553497 15 C 1.296962 4.929695 6.485444 8.868650 2.546497 16 C 5.508601 4.201126 4.381875 12.881038 2.574649 17 C 5.474168 3.649800 4.515828 12.163736 2.547977 18 C 1.379111 6.024204 7.797121 6.865031 4.409205 19 C 6.841466 5.096222 4.853249 14.179842 3.864428 20 C 6.813714 4.639389 4.973779 13.520317 3.842252 21 C 6.043843 2.199907 1.323091 12.288148 3.533508 22 C 2.313862 6.500669 7.980051 7.767275 4.790553 23 C 7.379791 5.254239 5.111405 14.446204 4.328699 24 C 2.457585 6.733419 8.662254 5.389543 5.512612 25 C 6.438286 1.321959 1.355227 11.791785 4.084916 26 C 3.735685 7.968379 9.812879 4.831761 6.815860 27 C 2.839513 6.454512 8.557691 4.833002 5.541287 28 C 4.873147 8.813203 10.737684 3.509158 7.908027 29 C 4.222199 7.466484 9.599567 3.510363 6.834882 30 C 5.068685 8.590511 10.641444 2.595248 7.917371 31 C 6.469993 9.720486 11.787093 1.159870 9.238561 32 H 3.327668 4.962017 5.977793 10.939025 2.141143 33 H 2.956114 2.719293 4.199483 9.354035 2.163952 34 H 3.981879 3.304716 3.917249 10.983708 2.197568 35 H 2.805759 5.332638 7.109188 9.341787 2.828502 36 H 4.067421 5.511459 6.830725 11.087184 2.770796 37 H 3.275202 6.411638 7.883454 10.193570 3.500324 38 H 3.766386 1.995259 4.085600 9.642662 1.934789 39 H 5.244084 3.549117 4.836458 11.459461 2.711752 40 H 7.577355 5.917064 5.377188 15.022862 4.726189 41 H 7.553295 5.225412 5.578986 13.927128 4.711021 42 H 6.368403 3.227688 2.152230 12.883706 3.923938 43 H 3.356289 7.348516 8.726890 7.732296 5.806797 44 H 7.160873 2.101082 2.149991 11.991457 4.924086 45 H 4.090992 8.426295 10.123834 5.633806 7.124251 46 H 2.469256 5.639854 7.809861 5.651286 4.737296 47 H 5.836270 9.794384 11.659229 3.490955 8.896560 48 H 4.854586 7.550317 9.738137 3.492779 7.147244 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169232 3.087475 1.393743 3.845165 4.491897 17 C 3.563908 3.640743 1.394828 3.624659 4.910496 18 C 3.672388 4.405040 5.888326 4.292729 2.217552 19 C 4.449002 4.387779 2.448857 4.867453 5.831142 20 C 4.741686 4.800296 2.438388 4.687045 6.166243 21 C 4.828875 2.528658 3.455442 6.032656 5.411103 22 C 3.915542 4.546497 6.180034 4.770687 2.436423 23 C 5.074819 5.075015 2.792774 5.196199 6.528076 24 C 4.939854 5.514871 7.018393 5.351137 3.585405 25 C 5.612358 3.474526 4.081990 6.530921 6.171121 26 C 6.159696 6.694705 8.324109 6.587877 4.722642 27 C 5.222607 5.699429 7.004499 5.437946 4.124362 28 C 7.352871 7.806974 9.420988 7.672568 5.972196 29 C 6.583875 6.968935 8.272471 6.705634 5.509128 30 C 7.536222 7.927359 9.399579 7.724857 6.301896 31 C 8.916900 9.250554 10.701070 9.038769 7.719117 32 H 1.093512 2.822677 2.633238 2.150217 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622864 34 H 2.745297 1.089039 2.864444 4.224428 3.066534 35 H 2.166711 4.187895 3.544125 1.090488 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777948 3.753987 39 H 3.749006 3.882316 2.129819 3.624626 4.935217 40 H 5.163143 5.067392 3.424257 5.650330 6.474466 41 H 5.621925 5.709013 3.422468 5.387528 7.021652 42 H 4.986068 2.864565 3.751015 6.271491 5.564691 43 H 4.950589 5.417298 7.179501 5.814152 3.496141 44 H 6.467928 4.457618 4.880126 7.254458 7.021473 45 H 6.339172 6.913996 8.605743 6.862226 4.846721 46 H 4.577680 5.051614 6.142356 4.721153 3.722668 47 H 8.289007 8.733400 10.412812 8.629305 6.866479 48 H 7.050440 7.368047 8.507781 7.059242 6.142052 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505451 4.151520 6.832454 4.226501 4.784589 22 C 6.653278 7.278626 1.367481 8.008333 8.548320 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251496 9.140420 25 C 4.677915 4.178464 7.308239 5.290161 4.840816 26 C 9.121721 9.132132 2.510228 10.487128 10.499422 27 C 8.069237 7.525553 2.483456 9.376061 8.903920 28 C 10.310136 10.120154 3.780600 11.668337 11.500414 29 C 9.387489 8.690659 3.763103 10.676156 10.057461 30 C 10.430784 9.924645 4.269819 11.755852 11.302144 31 C 11.778238 11.143847 5.705173 13.088327 12.510931 32 H 2.753039 3.846048 4.310333 3.981407 4.815992 33 H 4.137737 4.473029 3.612484 5.461309 5.725211 34 H 2.924300 4.162972 4.688564 4.204467 5.161130 35 H 4.570976 3.833107 4.107389 5.593194 4.990925 36 H 3.385753 3.000764 5.355823 4.171955 3.851595 37 H 4.564670 4.627191 4.322439 5.532254 5.581767 38 H 3.997834 2.877106 4.909813 5.046635 4.191066 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405888 4.636677 7.082456 4.054126 5.150395 43 H 7.570233 8.315726 2.212041 8.914962 9.572491 44 H 5.562492 4.717729 8.035615 6.057858 5.271275 45 H 9.260558 9.533795 2.740511 10.626440 10.873820 46 H 7.291167 6.553946 2.671806 8.555905 7.924029 47 H 11.250149 11.155549 4.655326 12.615971 12.533513 48 H 9.712304 8.760998 4.630356 10.947182 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 4.794146 8.841911 0.000000 24 C 7.834499 2.538384 9.781423 0.000000 25 C 2.090525 7.713365 5.337671 8.010204 0.000000 26 C 8.959577 3.032866 11.088844 1.400356 9.212532 27 C 7.902052 3.763356 9.718273 1.400137 7.715798 28 C 9.988547 4.412964 12.186725 2.421562 10.029729 29 C 9.048469 4.946541 10.948242 2.421652 8.669247 30 C 10.029697 5.208992 12.124596 2.794297 9.784448 31 C 11.260915 6.620423 13.396122 4.229674 10.863942 32 H 4.832237 4.221900 4.843598 5.693701 5.970238 33 H 3.240226 3.838570 6.111542 4.607137 3.883934 34 H 2.645198 4.510109 5.149832 5.945711 4.135851 35 H 6.341657 4.878593 5.739966 4.914667 6.512256 36 H 6.020821 5.792175 4.341066 6.411275 6.495003 37 H 6.910521 4.658418 5.957318 5.393480 7.551773 38 H 3.706796 5.654410 5.090497 5.583092 3.187841 39 H 4.603477 7.258912 3.369687 7.386745 4.193917 40 H 4.714018 8.513585 2.161183 9.971228 6.017752 41 H 5.591619 9.418324 2.143918 9.810260 5.318382 42 H 1.080340 6.927835 4.875580 8.203935 3.149902 43 H 7.620494 1.079855 9.811906 2.943060 8.517521 44 H 3.134654 8.551744 5.900667 8.601790 1.080361 45 H 9.176287 2.746023 11.343090 2.161945 9.654022 46 H 7.212675 4.024180 8.803108 2.146125 6.907691 47 H 10.888870 5.076802 13.182741 3.404426 10.992212 48 H 9.315673 5.884810 11.089127 3.404743 8.698249 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804697 6.146858 8.074001 7.525299 8.390100 33 H 5.748127 4.814924 6.820983 6.052568 6.952368 34 H 7.012054 6.349674 8.218327 7.659099 8.504218 35 H 6.209133 4.755921 7.159588 5.936290 7.043530 36 H 7.668880 6.417848 8.736795 7.656062 8.732641 37 H 6.493857 5.652008 7.607610 6.898643 7.785624 38 H 6.942376 5.169652 7.782347 6.244671 7.480551 39 H 8.779724 6.966939 9.660043 8.039433 9.332348 40 H 11.148917 10.203307 12.378840 11.530630 12.554975 41 H 11.191968 9.446558 12.120305 10.521565 11.816803 42 H 9.260764 8.437765 10.372162 9.642024 10.546198 43 H 2.930876 4.299452 4.259559 5.300417 5.284311 44 H 9.807674 8.156984 10.517501 8.991160 10.145377 45 H 1.084345 3.401881 2.132001 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266265 3.314919 0.000000 34 H 9.868249 2.595272 1.778606 0.000000 35 H 8.292843 3.058508 4.276901 4.727828 0.000000 36 H 10.020047 2.493837 4.742108 4.532872 1.776047 37 H 9.104542 2.475473 4.896662 4.856704 1.774497 38 H 8.646899 4.034885 2.568281 3.478299 3.477091 39 H 10.482644 4.300052 4.508520 4.619377 3.513603 40 H 13.914131 4.513230 6.141342 4.679414 6.470438 41 H 12.962098 5.791032 6.572843 6.161505 5.545216 42 H 11.825802 4.755010 3.634102 2.541518 6.740109 43 H 6.624503 5.157612 4.669530 5.284482 5.936712 44 H 11.129527 6.907431 4.773921 5.187480 7.119728 45 H 4.583951 6.830160 6.005184 7.066159 6.642440 46 H 4.598457 5.585211 4.269065 5.814467 3.952322 47 H 2.675065 8.948861 7.736551 9.076989 8.160322 48 H 2.675715 8.056745 6.502680 8.162198 6.180877 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139677 4.681538 2.399559 0.000000 40 H 4.982735 6.188874 6.023459 4.948185 0.000000 41 H 4.513161 6.280406 4.739080 2.495003 4.297512 42 H 6.247147 7.042432 4.523530 5.259561 4.309733 43 H 6.831109 5.625370 6.642815 8.316926 9.352786 44 H 7.182423 8.308148 3.712033 4.569606 6.816149 45 H 7.950295 6.657671 7.495676 9.291909 11.200530 46 H 5.623922 5.094946 4.210573 5.939485 9.435400 47 H 9.705710 8.494595 8.828951 10.721146 13.289287 48 H 7.925141 7.345307 6.299247 8.004437 11.858898 41 42 43 44 45 41 H 0.000000 42 H 6.047878 0.000000 43 H 10.461531 7.598417 0.000000 44 H 5.549836 4.165655 9.358859 0.000000 45 H 11.635800 9.355424 2.296848 10.330799 0.000000 46 H 8.422872 7.817534 4.765028 7.319095 4.294303 47 H 13.173600 11.225946 4.717144 11.490069 2.455650 48 H 10.456952 10.002963 6.316359 8.896903 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627757 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197289056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775958785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3590 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3352 2937. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000348 -0.000002995 -0.000002024 2 9 0.000000277 -0.000002000 -0.000000423 3 9 -0.000000350 0.000001687 0.000000210 4 8 -0.000000243 0.000001444 0.000000500 5 7 0.000000251 -0.000000639 0.000002522 6 7 0.000000050 -0.000000343 -0.000001273 7 7 -0.000000274 0.000000185 0.000003872 8 7 -0.000000051 -0.000000374 0.000004807 9 7 -0.000000166 0.000001803 -0.000000309 10 6 -0.000000082 0.000000126 0.000000287 11 6 0.000000030 -0.000000262 -0.000001541 12 6 0.000000118 -0.000001007 0.000001218 13 6 -0.000000134 0.000000499 0.000000086 14 6 -0.000000193 0.000000969 -0.000002692 15 6 0.000000116 -0.000001131 -0.000001626 16 6 0.000000205 -0.000000523 -0.000000171 17 6 -0.000000268 0.000002056 0.000000497 18 6 0.000000325 -0.000001196 -0.000001497 19 6 -0.000000051 -0.000000189 -0.000000142 20 6 -0.000000386 0.000002450 0.000000445 21 6 0.000000642 -0.000001789 0.000003505 22 6 0.000000448 -0.000002839 -0.000001907 23 6 -0.000000068 0.000001301 0.000000277 24 6 -0.000000022 -0.000000687 -0.000001301 25 6 0.000000214 0.000000434 0.000004735 26 6 0.000000152 -0.000001405 -0.000001630 27 6 -0.000000131 0.000000701 -0.000000587 28 6 0.000000118 -0.000000753 -0.000001453 29 6 -0.000000110 0.000001330 -0.000000300 30 6 0.000000095 0.000000667 -0.000000841 31 6 -0.000000552 0.000001107 -0.000000314 32 1 0.000000188 -0.000001218 -0.000001923 33 1 0.000000166 -0.000001315 0.000001396 34 1 0.000000383 -0.000002233 0.000000868 35 1 -0.000000316 0.000001884 -0.000002363 36 1 -0.000000261 0.000001503 -0.000002682 37 1 -0.000000136 0.000000604 -0.000003871 38 1 -0.000000184 0.000001589 0.000001624 39 1 -0.000000450 0.000002913 0.000000620 40 1 0.000000174 -0.000001071 -0.000000279 41 1 -0.000000554 0.000003624 0.000000686 42 1 0.000000343 -0.000002490 0.000003256 43 1 0.000000561 -0.000003758 -0.000001921 44 1 -0.000000183 0.000001449 0.000005608 45 1 0.000000369 -0.000002544 -0.000002081 46 1 -0.000000194 0.000001382 -0.000000349 47 1 0.000000181 -0.000001447 -0.000001631 48 1 -0.000000399 0.000002499 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000126 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= 8.19D-11 DEPred=-1.10D-11 R=-7.41D+00 Trust test=-7.41D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.93102405D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17517 0.82483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 0.00000 -0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 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0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D3 -0.00545 -0.00000 0.00000 -0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 -0.00000 0.00000 3.12242 D5 -2.84003 0.00000 0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 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D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.942748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707140 2.595526 2 9 0 -3.549900 -0.986215 1.770216 3 9 0 -6.992735 -0.953919 -1.394660 4 8 0 -0.814902 0.232458 -1.269228 5 7 0 -2.113591 2.018090 0.699640 6 7 0 1.554227 -1.055080 0.250589 7 7 0 -1.845284 2.724881 -0.422838 8 7 0 -3.653238 3.571443 0.626013 9 7 0 8.627935 0.999054 -1.668068 10 6 0 -1.513028 -0.224064 -0.137170 11 6 0 -0.879505 -1.583709 0.285873 12 6 0 -1.361777 0.816098 1.000572 13 6 0 -2.998514 -0.432738 -0.467572 14 6 0 -0.817897 -2.562574 -0.891169 15 6 0 0.487905 -1.412398 0.896647 16 6 0 -3.943213 -0.798699 0.489577 17 6 0 -3.470737 -0.253408 -1.767723 18 6 0 2.656780 -0.986630 1.076204 19 6 0 -5.286717 -0.979855 0.211904 20 6 0 -4.810256 -0.424969 -2.099524 21 6 0 -3.197488 2.528938 1.301326 22 6 0 2.414576 -1.304212 2.384058 23 6 0 -5.696307 -0.785242 -1.097841 24 6 0 3.951394 -0.574435 0.500176 25 6 0 -2.795504 3.643932 -0.420734 26 6 0 5.149806 -0.724934 1.208806 27 6 0 3.986510 -0.017523 -0.783958 28 6 0 6.354438 -0.319936 0.656942 29 6 0 5.185934 0.388961 -1.347032 30 6 0 6.375601 0.240366 -0.625621 31 6 0 7.621244 0.659738 -1.202519 32 1 0 -1.532492 -2.000838 1.057482 33 1 0 -0.306849 1.078887 1.099818 34 1 0 -1.726886 0.428212 1.950438 35 1 0 -0.157124 -2.177689 -1.668606 36 1 0 -1.813195 -2.713668 -1.315765 37 1 0 -0.436489 -3.528721 -0.552585 38 1 0 -1.008376 1.180226 -1.368715 39 1 0 -2.756868 0.021713 -2.534263 40 1 0 -5.984098 -1.260560 0.990691 41 1 0 -5.164523 -0.283351 -3.113206 42 1 0 -3.605917 2.119147 2.213680 43 1 0 3.099187 -1.311071 3.219132 44 1 0 -2.864373 4.390453 -1.198645 45 1 0 5.151021 -1.173103 2.196201 46 1 0 3.059592 0.094146 -1.333819 47 1 0 7.278065 -0.441148 1.211244 48 1 0 5.205121 0.821900 -2.340721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602047 4.266568 6.291966 0.000000 5 N 5.072428 3.497852 6.084816 2.958296 0.000000 6 N 2.560201 5.325986 8.704461 3.095218 4.806132 7 N 5.961635 4.635454 6.401114 2.826701 1.353329 8 N 7.156781 4.700226 5.976142 4.774611 2.188342 9 N 9.349083 12.808699 15.744656 9.482295 11.046486 10 C 3.851496 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371217 2.391856 3.829768 12 C 3.662343 2.937443 6.370070 2.406595 1.449334 13 C 5.013328 2.370245 4.133392 2.419359 2.855176 14 C 3.921571 4.126951 6.400773 2.820485 5.019161 15 C 1.745602 4.153147 7.837108 3.015605 4.309853 16 C 5.232682 1.352736 3.588040 3.734034 3.365404 17 C 6.249066 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245361 9.960893 4.363462 5.650361 19 C 6.540182 2.333433 2.343548 4.864214 4.392526 20 C 7.397009 4.108330 2.353686 4.133334 4.590845 21 C 5.939816 3.563756 5.813995 4.190261 1.340830 22 C 1.715963 6.004407 10.143910 5.112473 5.863382 23 C 7.495024 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619186 11.113433 5.147762 6.598865 25 C 7.097447 5.177609 6.301231 4.034958 2.088925 26 C 4.707196 8.721717 12.420619 6.529548 7.780769 27 C 4.968477 8.016212 11.036015 4.832343 6.599698 28 C 6.081088 9.988955 13.518803 7.444106 8.784970 29 C 6.286960 9.376735 12.252575 6.003381 7.754095 30 C 6.760399 10.283974 13.443592 7.219255 8.773996 31 C 8.191657 11.676505 14.704053 8.447223 10.011510 32 H 2.776253 2.367992 6.076454 3.303956 4.076457 33 H 3.337268 3.902750 7.419959 2.566504 2.075226 34 H 3.340765 2.314403 6.389768 3.352057 2.059550 35 H 4.386963 4.975544 6.949693 2.530016 5.200087 36 H 4.788829 3.939990 5.470884 3.111014 5.151856 37 H 3.828899 4.642529 7.093875 3.847498 5.928562 38 H 5.213388 4.583198 6.353566 0.972417 2.490303 39 H 6.455414 4.491476 4.493675 2.327221 3.854537 40 H 6.946830 2.570650 2.607926 5.835831 5.080854 41 H 8.349691 5.191227 2.597194 4.752422 5.398390 42 H 5.817898 3.137367 5.825323 4.845618 2.128278 43 H 2.453023 6.812874 11.102321 6.152069 6.678637 44 H 8.044427 6.180019 6.756042 4.636187 3.129739 45 H 4.441317 8.713348 12.665431 7.041097 8.074527 46 H 4.896150 7.381572 10.106998 3.877500 5.882035 47 H 6.782588 10.856076 14.515833 8.491325 9.721769 48 H 7.107829 9.839689 12.362696 6.142981 8.014874 6 7 8 9 10 6 N 0.000000 7 N 5.128186 0.000000 8 N 6.975912 2.255094 0.000000 9 N 7.611705 10.687254 12.755673 0.000000 10 C 3.201406 2.981322 4.423666 10.328543 0.000000 11 C 2.490733 4.472019 5.863862 10.043902 1.558509 12 C 3.544977 2.429676 3.603195 10.341637 1.548958 13 C 4.650862 3.361919 4.202149 11.775633 1.536027 14 C 3.033665 5.406666 6.925833 10.124846 2.553497 15 C 1.296962 4.929695 6.485443 8.868650 2.546497 16 C 5.508602 4.201122 4.381877 12.881037 2.574649 17 C 5.474169 3.649797 4.515835 12.163735 2.547977 18 C 1.379111 6.024203 7.797117 6.865032 4.409204 19 C 6.841467 5.096217 4.853252 14.179842 3.864428 20 C 6.813715 4.639384 4.973786 13.520317 3.842252 21 C 6.043843 2.199906 1.323091 12.288144 3.533511 22 C 2.313862 6.500666 7.980043 7.767277 4.790551 23 C 7.379792 5.254234 5.111410 14.446203 4.328699 24 C 2.457585 6.733419 8.662250 5.389544 5.512611 25 C 6.438288 1.321959 1.355227 11.791785 4.084917 26 C 3.735688 7.968361 9.812853 4.831761 6.815855 27 C 2.839509 6.454535 8.557713 4.833002 5.541292 28 C 4.873149 8.813188 10.737661 3.509158 7.908023 29 C 4.222197 7.466505 9.599587 3.510363 6.834886 30 C 5.068685 8.590512 10.641441 2.595248 7.917370 31 C 6.469993 9.720487 11.787090 1.159870 9.238560 32 H 3.327668 4.962016 5.977795 10.939025 2.141144 33 H 2.956113 2.719294 4.199482 9.354033 2.163952 34 H 3.981877 3.304716 3.917248 10.983705 2.197568 35 H 2.805759 5.332637 7.109191 9.341785 2.828502 36 H 4.067421 5.511458 6.830730 11.087183 2.770796 37 H 3.275201 6.411637 7.883457 10.193569 3.500324 38 H 3.766388 1.995259 4.085603 9.642662 1.934789 39 H 5.244085 3.549116 4.836467 11.459461 2.711752 40 H 7.577356 5.917059 5.377189 15.022861 4.726189 41 H 7.553297 5.225408 5.578994 13.927128 4.711021 42 H 6.368401 3.227688 2.152230 12.883700 3.923942 43 H 3.356289 7.348513 8.726880 7.732300 5.806795 44 H 7.160875 2.101082 2.149991 11.991459 4.924086 45 H 4.090997 8.426265 10.123793 5.633806 7.124244 46 H 2.469249 5.639899 7.809905 5.651286 4.737307 47 H 5.836273 9.794359 11.659192 3.490956 8.896553 48 H 4.854582 7.550353 9.738173 3.492779 7.147251 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845168 4.491897 17 C 3.563908 3.640743 1.394828 3.624659 4.910496 18 C 3.672389 4.405037 5.888326 4.292730 2.217552 19 C 4.449003 4.387778 2.448857 4.867456 5.831143 20 C 4.741687 4.800296 2.438388 4.687046 6.166243 21 C 4.828877 2.528658 3.455448 6.032660 5.411102 22 C 3.915542 4.546492 6.180032 4.770688 2.436423 23 C 5.074820 5.075015 2.792774 5.196201 6.528077 24 C 4.939854 5.514868 7.018393 5.351138 3.585405 25 C 5.612359 3.474526 4.081990 6.530923 6.171121 26 C 6.159699 6.694689 8.324106 6.587890 4.722645 27 C 5.222603 5.699443 7.004503 5.437932 4.124360 28 C 7.352874 7.806960 9.420985 7.672578 5.972197 29 C 6.583872 6.968947 8.272474 6.705621 5.509126 30 C 7.536222 7.927357 9.399579 7.724856 6.301896 31 C 8.916900 9.250552 10.701070 9.038768 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622863 34 H 2.745297 1.089039 2.864445 4.224428 3.066532 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715577 3.777947 3.753987 39 H 3.749005 3.882317 2.129819 3.624625 4.935217 40 H 5.163144 5.067392 3.424257 5.650333 6.474467 41 H 5.621925 5.709013 3.422468 5.387528 7.021653 42 H 4.986071 2.864565 3.751023 6.271495 5.564689 43 H 4.950589 5.417292 7.179499 5.814153 3.496140 44 H 6.467929 4.457618 4.880126 7.254459 7.021473 45 H 6.339180 6.913971 8.605739 6.862249 4.846726 46 H 4.577673 5.051643 6.142363 4.721124 3.722664 47 H 8.289011 8.733380 10.412807 8.629321 6.866481 48 H 7.050435 7.368067 8.507786 7.059221 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151527 6.832449 4.226505 4.784596 22 C 6.653276 7.278625 1.367481 8.008331 8.548319 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251496 9.140421 25 C 4.677914 4.178466 7.308238 5.290158 4.840817 26 C 9.121718 9.132131 2.510229 10.487126 10.499422 27 C 8.069240 7.525554 2.483456 9.376064 8.903921 28 C 10.310133 10.120152 3.780600 11.668335 11.500414 29 C 9.387492 8.690660 3.763104 10.676159 10.057462 30 C 10.430784 9.924645 4.269820 11.755852 11.302144 31 C 11.778238 11.143847 5.705174 13.088327 12.510930 32 H 2.753040 3.846048 4.310333 3.981408 4.815992 33 H 4.137737 4.473029 3.612480 5.461309 5.725211 34 H 2.924300 4.162973 4.688560 4.204468 5.161131 35 H 4.570978 3.833107 4.107390 5.593197 4.990927 36 H 3.385756 3.000764 5.355824 4.171958 3.851596 37 H 4.564672 4.627191 4.322440 5.532258 5.581768 38 H 3.997833 2.877105 4.909813 5.046633 4.191064 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405896 4.636686 7.082449 4.054134 5.150406 43 H 7.570231 8.315724 2.212041 8.914960 9.572489 44 H 5.562489 4.717729 8.035614 6.057854 5.271274 45 H 9.260553 9.533795 2.740512 10.626437 10.873821 46 H 7.291174 6.553950 2.671806 8.555911 7.924032 47 H 11.250143 11.155547 4.655326 12.615967 12.533512 48 H 9.712309 8.761000 4.630356 10.947186 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794151 8.841910 0.000000 24 C 7.834494 2.538385 9.781424 0.000000 25 C 2.090525 7.713360 5.337669 8.010202 0.000000 26 C 8.959552 3.032864 11.088843 1.400356 9.212511 27 C 7.902070 3.763359 9.718275 1.400137 7.715822 28 C 9.988524 4.412963 12.186724 2.421562 10.029710 29 C 9.048485 4.946544 10.948243 2.421652 8.669269 30 C 10.029693 5.208993 12.124597 2.794297 9.784448 31 C 11.260911 6.620425 13.396122 4.229675 10.863942 32 H 4.832240 4.221900 4.843598 5.693701 5.970238 33 H 3.240224 3.838565 6.111542 4.607133 3.883934 34 H 2.645197 4.510103 5.149833 5.945707 4.135851 35 H 6.341660 4.878595 5.739968 4.914668 6.512258 36 H 6.020826 5.792176 4.341069 6.411275 6.495004 37 H 6.910524 4.658421 5.957321 5.393481 7.551774 38 H 3.706799 5.654409 5.090495 5.583092 3.187843 39 H 4.603484 7.258911 3.369686 7.386745 4.193920 40 H 4.714020 8.513583 2.161183 9.971228 6.017748 41 H 5.591626 9.418323 2.143918 9.810261 5.318383 42 H 1.080340 6.927824 4.875590 8.203928 3.149902 43 H 7.620483 1.079855 9.811904 2.943062 8.517515 44 H 3.134654 8.551740 5.900664 8.601790 1.080361 45 H 9.176248 2.746018 11.343090 2.161945 9.653986 46 H 7.212715 4.024185 8.803112 2.146125 6.907739 47 H 10.888836 5.076800 13.182739 3.404426 10.992181 48 H 9.315703 5.884813 11.089130 3.404743 8.698288 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804700 6.146855 8.074004 7.525296 8.390100 33 H 5.748107 4.814941 6.820967 6.052581 6.952366 34 H 7.012037 6.349685 8.218313 7.659109 8.504215 35 H 6.209147 4.755904 7.159599 5.936276 7.043529 36 H 7.668892 6.417834 8.736805 7.656050 8.732640 37 H 6.493875 5.651988 7.607625 6.898625 7.785623 38 H 6.942367 5.169665 7.782339 6.244682 7.480551 39 H 8.779724 6.966941 9.660042 8.039434 9.332348 40 H 11.148914 10.203310 12.378838 11.530633 12.554975 41 H 11.191969 9.446559 12.120306 10.521566 11.816803 42 H 9.260738 8.437781 10.372137 9.642037 10.546192 43 H 2.930872 4.299458 4.259557 5.300423 5.284314 44 H 9.807654 8.157010 10.517482 8.991185 10.145378 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266262 3.314920 0.000000 34 H 9.868246 2.595273 1.778606 0.000000 35 H 8.292842 3.058508 4.276900 4.727827 0.000000 36 H 10.020046 2.493837 4.742108 4.532873 1.776047 37 H 9.104541 2.475473 4.896661 4.856704 1.774496 38 H 8.646899 4.034885 2.568281 3.478299 3.477090 39 H 10.482644 4.300051 4.508520 4.619378 3.513602 40 H 13.914131 4.513232 6.141342 4.679414 6.470441 41 H 12.962098 5.791031 6.572842 6.161506 5.545217 42 H 11.825795 4.755014 3.634100 2.541518 6.740112 43 H 6.624507 5.157612 4.669525 5.284474 5.936714 44 H 11.129528 6.907431 4.773922 5.187480 7.119729 45 H 4.583950 6.830167 6.005153 7.066132 6.642464 46 H 4.598457 5.585205 4.269101 5.814492 3.952287 47 H 2.675066 8.948865 7.736526 9.076968 8.160339 48 H 2.675715 8.056740 6.502704 8.162215 6.180853 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139675 4.681537 2.399558 0.000000 40 H 4.982739 6.188878 6.023458 4.948185 0.000000 41 H 4.513162 6.280407 4.739078 2.495003 4.297512 42 H 6.247154 7.042436 4.523533 5.259570 4.309741 43 H 6.831110 5.625374 6.642814 8.316925 9.352783 44 H 7.182424 8.308148 3.712035 4.569609 6.816144 45 H 7.950318 6.657705 7.495663 9.291910 11.200526 46 H 5.623895 5.094907 4.210600 5.939488 9.435406 47 H 9.705726 8.494619 8.828938 10.721145 13.289283 48 H 7.925120 7.345278 6.299265 8.004438 11.858902 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461530 7.598404 0.000000 44 H 5.549836 4.165655 9.358855 0.000000 45 H 11.635803 9.355383 2.296835 10.330763 0.000000 46 H 8.422873 7.817570 4.765036 7.319145 4.294303 47 H 13.173601 11.225910 4.717139 11.490038 2.455649 48 H 10.456951 10.002990 6.316367 8.896945 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627756 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197408827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776078680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000428 -0.000003004 -0.000001991 2 9 0.000000292 -0.000001998 -0.000000418 3 9 -0.000000281 0.000001685 0.000000231 4 8 -0.000000212 0.000001436 0.000000472 5 7 0.000000145 -0.000000815 0.000002868 6 7 0.000000089 -0.000000319 -0.000001369 7 7 -0.000000027 0.000000503 0.000003440 8 7 0.000000215 -0.000000698 0.000004802 9 7 -0.000000231 0.000001771 -0.000000282 10 6 0.000000002 0.000000146 0.000000110 11 6 0.000000027 -0.000000346 -0.000001542 12 6 0.000000207 -0.000001180 0.000001250 13 6 -0.000000111 0.000000541 0.000000157 14 6 -0.000000191 0.000000993 -0.000002681 15 6 0.000000098 -0.000001090 -0.000001587 16 6 0.000000109 -0.000000539 -0.000000087 17 6 -0.000000337 0.000002054 0.000000383 18 6 0.000000204 -0.000001283 -0.000001428 19 6 -0.000000009 -0.000000185 -0.000000119 20 6 -0.000000355 0.000002450 0.000000458 21 6 0.000000241 -0.000001439 0.000003546 22 6 0.000000413 -0.000002800 -0.000001865 23 6 -0.000000161 0.000001297 0.000000232 24 6 0.000000035 -0.000000678 -0.000001272 25 6 -0.000000049 0.000000518 0.000004835 26 6 0.000000224 -0.000001449 -0.000001621 27 6 -0.000000117 0.000000785 -0.000000641 28 6 0.000000123 -0.000000843 -0.000001416 29 6 -0.000000199 0.000001412 -0.000000325 30 6 -0.000000060 0.000000600 -0.000000745 31 6 -0.000000293 0.000001204 -0.000000435 32 1 0.000000166 -0.000001220 -0.000001915 33 1 0.000000228 -0.000001279 0.000001393 34 1 0.000000347 -0.000002241 0.000000906 35 1 -0.000000315 0.000001889 -0.000002361 36 1 -0.000000270 0.000001506 -0.000002682 37 1 -0.000000144 0.000000610 -0.000003858 38 1 -0.000000212 0.000001558 0.000001646 39 1 -0.000000422 0.000002918 0.000000623 40 1 0.000000170 -0.000001071 -0.000000282 41 1 -0.000000548 0.000003613 0.000000691 42 1 0.000000422 -0.000002503 0.000003169 43 1 0.000000545 -0.000003760 -0.000001947 44 1 -0.000000132 0.000001369 0.000005646 45 1 0.000000371 -0.000002621 -0.000002131 46 1 -0.000000221 0.000001453 -0.000000317 47 1 0.000000196 -0.000001524 -0.000001678 48 1 -0.000000400 0.000002572 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001547 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 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= -6.14D-11 DEPred=-6.94D-11 R= 8.84D-01 Trust test= 8.84D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.47903537D-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= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.814042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707145 2.595522 2 9 0 -3.549900 -0.986217 1.770215 3 9 0 -6.992738 -0.953910 -1.394658 4 8 0 -0.814903 0.232457 -1.269231 5 7 0 -2.113588 2.018087 0.699643 6 7 0 1.554227 -1.055083 0.250587 7 7 0 -1.845284 2.724880 -0.422835 8 7 0 -3.653231 3.571444 0.626024 9 7 0 8.627933 0.999060 -1.668065 10 6 0 -1.513028 -0.224066 -0.137172 11 6 0 -0.879506 -1.583712 0.285868 12 6 0 -1.361775 0.816094 1.000571 13 6 0 -2.998514 -0.432738 -0.467573 14 6 0 -0.817897 -2.562574 -0.891176 15 6 0 0.487904 -1.412402 0.896643 16 6 0 -3.943213 -0.798699 0.489576 17 6 0 -3.470738 -0.253406 -1.767723 18 6 0 2.656779 -0.986633 1.076202 19 6 0 -5.286718 -0.979851 0.211904 20 6 0 -4.810257 -0.424963 -2.099523 21 6 0 -3.197482 2.528937 1.301333 22 6 0 2.414574 -1.304215 2.384056 23 6 0 -5.696309 -0.785236 -1.097839 24 6 0 3.951393 -0.574436 0.500176 25 6 0 -2.795502 3.643933 -0.420727 26 6 0 5.149802 -0.724911 1.208816 27 6 0 3.986513 -0.017546 -0.783968 28 6 0 6.354434 -0.319911 0.656952 29 6 0 5.185937 0.388939 -1.347042 30 6 0 6.375600 0.240368 -0.625620 31 6 0 7.621242 0.659742 -1.202517 32 1 0 -1.532493 -2.000842 1.057476 33 1 0 -0.306846 1.078881 1.099816 34 1 0 -1.726883 0.428206 1.950437 35 1 0 -0.157124 -2.177688 -1.668612 36 1 0 -1.813195 -2.713667 -1.315773 37 1 0 -0.436490 -3.528723 -0.552594 38 1 0 -1.008377 1.180225 -1.368716 39 1 0 -2.756870 0.021715 -2.534264 40 1 0 -5.984098 -1.260556 0.990692 41 1 0 -5.164526 -0.283343 -3.113204 42 1 0 -3.605909 2.119145 2.213689 43 1 0 3.099183 -1.311075 3.219131 44 1 0 -2.864371 4.390455 -1.198635 45 1 0 5.151015 -1.173062 2.196219 46 1 0 3.059596 0.094105 -1.333837 47 1 0 7.278058 -0.441106 1.211263 48 1 0 5.205125 0.821861 -2.340737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602047 4.266568 6.291966 0.000000 5 N 5.072424 3.497850 6.084814 2.958297 0.000000 6 N 2.560201 5.325986 8.704463 3.095219 4.806131 7 N 5.961633 4.635452 6.401110 2.826702 1.353329 8 N 7.156777 4.700226 5.976143 4.774614 2.188342 9 N 9.349083 12.808697 15.744656 9.482294 11.046481 10 C 3.851494 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371218 2.391856 3.829768 12 C 3.662340 2.937442 6.370069 2.406595 1.449334 13 C 5.013327 2.370245 4.133392 2.419359 2.855176 14 C 3.921572 4.126953 6.400777 2.820485 5.019161 15 C 1.745602 4.153146 7.837109 3.015605 4.309853 16 C 5.232680 1.352736 3.588040 3.734034 3.365403 17 C 6.249065 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245359 9.960893 4.363463 5.650358 19 C 6.540180 2.333433 2.343548 4.864214 4.392525 20 C 7.397008 4.108330 2.353686 4.133333 4.590844 21 C 5.939811 3.563756 5.813997 4.190263 1.340830 22 C 1.715963 6.004404 10.143909 5.112473 5.863377 23 C 7.495023 3.587925 1.340626 4.989309 4.891365 24 C 3.982235 7.619184 11.113433 5.147762 6.598861 25 C 7.097444 5.177608 6.301229 4.034960 2.088925 26 C 4.707196 8.721712 12.420620 6.529546 7.780754 27 C 4.968478 8.016214 11.036016 4.832346 6.599707 28 C 6.081088 9.988951 13.518803 7.444104 8.784956 29 C 6.286961 9.376736 12.252576 6.003384 7.754102 30 C 6.760400 10.283972 13.443592 7.219254 8.773991 31 C 8.191658 11.676503 14.704054 8.447222 10.011505 32 H 2.776253 2.367993 6.076455 3.303956 4.076458 33 H 3.337265 3.902751 7.419959 2.566503 2.075226 34 H 3.340760 2.314403 6.389768 3.352057 2.059550 35 H 4.386964 4.975546 6.949698 2.530015 5.200088 36 H 4.788830 3.939993 5.470889 3.111012 5.151857 37 H 3.828901 4.642531 7.093879 3.847498 5.928563 38 H 5.213388 4.583197 6.353565 0.972417 2.490303 39 H 6.455413 4.491476 4.493676 2.327221 3.854538 40 H 6.946828 2.570650 2.607926 5.835830 5.080852 41 H 8.349690 5.191227 2.597194 4.752421 5.398389 42 H 5.817892 3.137369 5.825328 4.845620 2.128278 43 H 2.453022 6.812870 11.102319 6.152069 6.678632 44 H 8.044424 6.180018 6.756039 4.636189 3.129739 45 H 4.441317 8.713341 12.665432 7.041094 8.074505 46 H 4.896151 7.381577 10.107000 3.877507 5.882056 47 H 6.782588 10.856069 14.515833 8.491322 9.721749 48 H 7.107830 9.839692 12.362697 6.142985 8.014888 6 7 8 9 10 6 N 0.000000 7 N 5.128186 0.000000 8 N 6.975911 2.255094 0.000000 9 N 7.611705 10.687251 12.755666 0.000000 10 C 3.201406 2.981322 4.423668 10.328541 0.000000 11 C 2.490733 4.472019 5.863864 10.043902 1.558509 12 C 3.544975 2.429676 3.603195 10.341633 1.548958 13 C 4.650862 3.361918 4.202153 11.775632 1.536027 14 C 3.033665 5.406666 6.925836 10.124846 2.553497 15 C 1.296962 4.929695 6.485443 8.868650 2.546497 16 C 5.508602 4.201120 4.381879 12.881036 2.574649 17 C 5.474170 3.649796 4.515840 12.163735 2.547977 18 C 1.379111 6.024202 7.797112 6.865032 4.409203 19 C 6.841468 5.096213 4.853253 14.179841 3.864428 20 C 6.813716 4.639381 4.973790 13.520317 3.842252 21 C 6.043841 2.199906 1.323091 12.288137 3.533513 22 C 2.313861 6.500664 7.980037 7.767278 4.790550 23 C 7.379793 5.254230 5.111413 14.446203 4.328699 24 C 2.457585 6.733417 8.662244 5.389544 5.512610 25 C 6.438288 1.321959 1.355227 11.791780 4.084918 26 C 3.735690 7.968348 9.812834 4.831761 6.815852 27 C 2.839507 6.454546 8.557722 4.833001 5.541294 28 C 4.873150 8.813176 10.737642 3.509158 7.908020 29 C 4.222195 7.466515 9.599594 3.510363 6.834887 30 C 5.068685 8.590510 10.641435 2.595248 7.917369 31 C 6.469993 9.720485 11.787083 1.159870 9.238559 32 H 3.327668 4.962016 5.977797 10.939024 2.141144 33 H 2.956111 2.719295 4.199481 9.354027 2.163952 34 H 3.981874 3.304716 3.917248 10.983700 2.197568 35 H 2.805759 5.332637 7.109194 9.341785 2.828502 36 H 4.067421 5.511457 6.830734 11.087183 2.770796 37 H 3.275202 6.411637 7.883460 10.193570 3.500324 38 H 3.766389 1.995260 4.085605 9.642660 1.934789 39 H 5.244086 3.549115 4.836472 11.459461 2.711752 40 H 7.577356 5.917055 5.377189 15.022860 4.726189 41 H 7.553298 5.225405 5.578999 13.927129 4.711021 42 H 6.368398 3.227688 2.152230 12.883691 3.923944 43 H 3.356289 7.348510 8.726873 7.732302 5.806794 44 H 7.160876 2.101082 2.149991 11.991455 4.924087 45 H 4.091001 8.426244 10.123764 5.633805 7.124239 46 H 2.469245 5.639925 7.809929 5.651285 4.737313 47 H 5.836275 9.794341 11.659166 3.490956 8.896549 48 H 4.854579 7.550371 9.738191 3.492779 7.147254 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845170 4.491897 17 C 3.563908 3.640743 1.394828 3.624660 4.910496 18 C 3.672389 4.405033 5.888326 4.292731 2.217552 19 C 4.449004 4.387778 2.448857 4.867459 5.831143 20 C 4.741687 4.800296 2.438388 4.687049 6.166244 21 C 4.828879 2.528658 3.455451 6.032662 5.411100 22 C 3.915542 4.546488 6.180031 4.770690 2.436423 23 C 5.074821 5.075015 2.792774 5.196205 6.528077 24 C 4.939854 5.514864 7.018392 5.351139 3.585405 25 C 5.612360 3.474526 4.081991 6.530924 6.171122 26 C 6.159702 6.694677 8.324104 6.587899 4.722646 27 C 5.222601 5.699448 7.004505 5.437924 4.124359 28 C 7.352875 7.806949 9.420983 7.672586 5.972199 29 C 6.583870 6.968950 8.272475 6.705614 5.509125 30 C 7.536222 7.927353 9.399578 7.724857 6.301896 31 C 8.916899 9.250548 10.701069 9.038768 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089040 2.864445 4.224428 3.066530 35 H 2.166711 4.187893 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777946 3.753988 39 H 3.749005 3.882317 2.129819 3.624625 4.935217 40 H 5.163145 5.067391 3.424257 5.650337 6.474467 41 H 5.621926 5.709013 3.422468 5.387531 7.021653 42 H 4.986073 2.864565 3.751027 6.271499 5.564687 43 H 4.950589 5.417288 7.179497 5.814155 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021474 45 H 6.339184 6.913953 8.605736 6.862264 4.846729 46 H 4.577668 5.051658 6.142367 4.721107 3.722661 47 H 8.289014 8.733364 10.412804 8.629332 6.866483 48 H 7.050431 7.368076 8.507788 7.059209 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151531 6.832444 4.226507 4.784600 22 C 6.653274 7.278624 1.367481 8.008330 8.548318 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897799 7.767526 1.475717 9.251495 9.140421 25 C 4.677913 4.178467 7.308235 5.290157 4.840817 26 C 9.121715 9.132131 2.510229 10.487124 10.499422 27 C 8.069242 7.525556 2.483456 9.376065 8.903923 28 C 10.310130 10.120152 3.780600 11.668333 11.500414 29 C 9.387493 8.690661 3.763104 10.676160 10.057463 30 C 10.430783 9.924646 4.269820 11.755852 11.302145 31 C 11.778237 11.143847 5.705174 13.088326 12.510931 32 H 2.753040 3.846047 4.310333 3.981409 4.815992 33 H 4.137737 4.473028 3.612476 5.461308 5.725210 34 H 2.924300 4.162973 4.688555 4.204468 5.161131 35 H 4.570980 3.833109 4.107391 5.593200 4.990930 36 H 3.385759 3.000766 5.355825 4.171963 3.851598 37 H 4.564675 4.627192 4.322443 5.532261 5.581770 38 H 3.997832 2.877104 4.909813 5.046632 4.191063 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405900 4.636692 7.082442 4.054139 5.150412 43 H 7.570228 8.315723 2.212042 8.914957 9.572488 44 H 5.562488 4.717730 8.035612 6.057852 5.271273 45 H 9.260549 9.533794 2.740512 10.626434 10.873822 46 H 7.291178 6.553952 2.671806 8.555914 7.924034 47 H 11.250139 11.155546 4.655326 12.615964 12.533513 48 H 9.712311 8.761002 4.630356 10.947188 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 4.794154 8.841909 0.000000 24 C 7.834488 2.538385 9.781424 0.000000 25 C 2.090525 7.713356 5.337668 8.010199 0.000000 26 C 8.959534 3.032863 11.088843 1.400356 9.212495 27 C 7.902078 3.763361 9.718277 1.400137 7.715834 28 C 9.988507 4.412963 12.186723 2.421562 10.029694 29 C 9.048491 4.946546 10.948245 2.421653 8.669279 30 C 10.029686 5.208994 12.124597 2.794298 9.784444 31 C 11.260904 6.620426 13.396122 4.229675 10.863938 32 H 4.832242 4.221900 4.843599 5.693701 5.970239 33 H 3.240223 3.838561 6.111541 4.607128 3.883934 34 H 2.645197 4.510097 5.149833 5.945702 4.135850 35 H 6.341662 4.878596 5.739972 4.914669 6.512259 36 H 6.020830 5.792177 4.341073 6.411276 6.495006 37 H 6.910526 4.658424 5.957324 5.393483 7.551776 38 H 3.706800 5.654408 5.090494 5.583092 3.187844 39 H 4.603488 7.258911 3.369687 7.386746 4.193923 40 H 4.714021 8.513581 2.161183 9.971227 6.017746 41 H 5.591630 9.418323 2.143918 9.810262 5.318384 42 H 1.080340 6.927816 4.875595 8.203921 3.149902 43 H 7.620475 1.079855 9.811902 2.943063 8.517510 44 H 3.134654 8.551737 5.900662 8.601788 1.080361 45 H 9.176221 2.746015 11.343089 2.161945 9.653961 46 H 7.212736 4.024187 8.803114 2.146125 6.907765 47 H 10.888811 5.076798 13.182738 3.404426 10.992158 48 H 9.315718 5.884816 11.089131 3.404743 8.698308 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804702 6.146853 8.074005 7.525295 8.390100 33 H 5.748092 4.814948 6.820953 6.052586 6.952361 34 H 7.012024 6.349689 8.218301 7.659111 8.504210 35 H 6.209156 4.755894 7.159606 5.936268 7.043530 36 H 7.668900 6.417826 8.736811 7.656043 8.732640 37 H 6.493888 5.651978 7.607636 6.898617 7.785625 38 H 6.942361 5.169672 7.782334 6.244687 7.480551 39 H 8.779724 6.966942 9.660042 8.039435 9.332349 40 H 11.148912 10.203312 12.378835 11.530634 12.554975 41 H 11.191971 9.446560 12.120307 10.521567 11.816804 42 H 9.260718 8.437787 10.372119 9.642041 10.546184 43 H 2.930869 4.299462 4.259557 5.300427 5.284316 44 H 9.807638 8.157023 10.517468 8.991196 10.145375 45 H 1.084345 3.401881 2.132000 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266257 3.314921 0.000000 34 H 9.868241 2.595274 1.778606 0.000000 35 H 8.292842 3.058508 4.276898 4.727827 0.000000 36 H 10.020046 2.493837 4.742107 4.532874 1.776047 37 H 9.104542 2.475473 4.896661 4.856704 1.774497 38 H 8.646898 4.034885 2.568281 3.478299 3.477090 39 H 10.482645 4.300050 4.508520 4.619378 3.513603 40 H 13.914130 4.513233 6.141341 4.679414 6.470445 41 H 12.962099 5.791031 6.572842 6.161506 5.545220 42 H 11.825787 4.755016 3.634099 2.541518 6.740115 43 H 6.624509 5.157611 4.669521 5.284468 5.936715 44 H 11.129525 6.907432 4.773922 5.187480 7.119731 45 H 4.583950 6.830171 6.005131 7.066113 6.642479 46 H 4.598456 5.585201 4.269120 5.814505 3.952266 47 H 2.675066 8.948868 7.736508 9.076951 8.160351 48 H 2.675715 8.056737 6.502715 8.162223 6.180838 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139675 4.681537 2.399558 0.000000 40 H 4.982744 6.188882 6.023456 4.948185 0.000000 41 H 4.513164 6.280409 4.739077 2.495003 4.297512 42 H 6.247159 7.042439 4.523535 5.259575 4.309744 43 H 6.831111 5.625376 6.642813 8.316925 9.352780 44 H 7.182426 8.308150 3.712037 4.569611 6.816141 45 H 7.950332 6.657727 7.495654 9.291911 11.200523 46 H 5.623879 5.094885 4.210615 5.939490 9.435410 47 H 9.705737 8.494635 8.828930 10.721145 13.289279 48 H 7.925108 7.345262 6.299274 8.004440 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047895 0.000000 43 H 10.461529 7.598394 0.000000 44 H 5.549835 4.165655 9.358851 0.000000 45 H 11.635805 9.355354 2.296827 10.330739 0.000000 46 H 8.422874 7.817588 4.765041 7.319173 4.294303 47 H 13.173603 11.225884 4.717136 11.490016 2.455648 48 H 10.456952 10.003003 6.316372 8.896967 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198041292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776711219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000414 -0.000003033 -0.000001992 2 9 0.000000302 -0.000002001 -0.000000421 3 9 -0.000000281 0.000001657 0.000000227 4 8 -0.000000234 0.000001454 0.000000509 5 7 0.000000177 -0.000000709 0.000002649 6 7 0.000000029 -0.000000345 -0.000001352 7 7 -0.000000050 0.000000408 0.000003760 8 7 0.000000014 -0.000000581 0.000004836 9 7 -0.000000334 0.000001725 -0.000000241 10 6 -0.000000060 0.000000157 0.000000194 11 6 0.000000053 -0.000000336 -0.000001542 12 6 0.000000139 -0.000001051 0.000001270 13 6 -0.000000089 0.000000535 0.000000130 14 6 -0.000000191 0.000001001 -0.000002683 15 6 0.000000131 -0.000001038 -0.000001600 16 6 0.000000125 -0.000000516 -0.000000150 17 6 -0.000000295 0.000002046 0.000000457 18 6 0.000000231 -0.000001294 -0.000001543 19 6 0.000000011 -0.000000198 -0.000000102 20 6 -0.000000373 0.000002445 0.000000453 21 6 0.000000445 -0.000001652 0.000003566 22 6 0.000000414 -0.000002768 -0.000001819 23 6 -0.000000159 0.000001321 0.000000237 24 6 0.000000093 -0.000000658 -0.000001241 25 6 0.000000100 0.000000419 0.000004678 26 6 0.000000111 -0.000001542 -0.000001663 27 6 -0.000000167 0.000000822 -0.000000512 28 6 0.000000121 -0.000000989 -0.000001242 29 6 -0.000000386 0.000001501 -0.000000424 30 6 -0.000000169 0.000000568 -0.000000710 31 6 0.000000080 0.000001335 -0.000000601 32 1 0.000000164 -0.000001214 -0.000001926 33 1 0.000000175 -0.000001293 0.000001392 34 1 0.000000371 -0.000002234 0.000000878 35 1 -0.000000322 0.000001878 -0.000002361 36 1 -0.000000265 0.000001506 -0.000002684 37 1 -0.000000145 0.000000607 -0.000003858 38 1 -0.000000193 0.000001568 0.000001614 39 1 -0.000000450 0.000002910 0.000000613 40 1 0.000000161 -0.000001077 -0.000000287 41 1 -0.000000548 0.000003608 0.000000681 42 1 0.000000390 -0.000002509 0.000003194 43 1 0.000000559 -0.000003765 -0.000001929 44 1 -0.000000155 0.000001425 0.000005606 45 1 0.000000391 -0.000002647 -0.000002177 46 1 -0.000000210 0.000001493 -0.000000312 47 1 0.000000252 -0.000001561 -0.000001693 48 1 -0.000000378 0.000002621 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000076 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= 2.73D-11 DEPred=-2.81D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.24668569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 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-3.13036 D102 0.02468 0.00000 0.00000 0.00001 0.00001 0.02469 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00001 0.00001 -3.11858 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 -0.00001 -0.00001 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.388585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760055 -1.707128 2.595538 2 9 0 -3.549899 -0.986213 1.770222 3 9 0 -6.992733 -0.953942 -1.394656 4 8 0 -0.814902 0.232450 -1.269227 5 7 0 -2.113593 2.018098 0.699621 6 7 0 1.554227 -1.055071 0.250598 7 7 0 -1.845273 2.724884 -0.422857 8 7 0 -3.653245 3.571445 0.625962 9 7 0 8.627935 0.999054 -1.668069 10 6 0 -1.513029 -0.224063 -0.137166 11 6 0 -0.879505 -1.583704 0.285890 12 6 0 -1.361782 0.816109 1.000567 13 6 0 -2.998514 -0.432742 -0.467568 14 6 0 -0.817898 -2.562580 -0.891143 15 6 0 0.487906 -1.412388 0.896660 16 6 0 -3.943212 -0.798704 0.489582 17 6 0 -3.470737 -0.253418 -1.767719 18 6 0 2.656782 -0.986624 1.076209 19 6 0 -5.286715 -0.979865 0.211909 20 6 0 -4.810255 -0.424985 -2.099520 21 6 0 -3.197501 2.528946 1.301287 22 6 0 2.414582 -1.304203 2.384065 23 6 0 -5.696306 -0.785258 -1.097836 24 6 0 3.951395 -0.574430 0.500179 25 6 0 -2.795496 3.643931 -0.420774 26 6 0 5.149819 -0.725022 1.208769 27 6 0 3.986497 -0.017428 -0.783916 28 6 0 6.354451 -0.320024 0.656904 29 6 0 5.185921 0.389057 -1.346991 30 6 0 6.375601 0.240370 -0.625619 31 6 0 7.621243 0.659740 -1.202519 32 1 0 -1.532491 -2.000826 1.057503 33 1 0 -0.306854 1.078897 1.099817 34 1 0 -1.726897 0.428231 1.950435 35 1 0 -0.157125 -2.177702 -1.668584 36 1 0 -1.813196 -2.713678 -1.315737 37 1 0 -0.436490 -3.528724 -0.552550 38 1 0 -1.008372 1.180219 -1.368720 39 1 0 -2.756869 0.021703 -2.534260 40 1 0 -5.984095 -1.260571 0.990697 41 1 0 -5.164523 -0.283371 -3.113202 42 1 0 -3.605942 2.119158 2.213639 43 1 0 3.099197 -1.311058 3.219136 44 1 0 -2.864356 4.390447 -1.198689 45 1 0 5.151042 -1.173266 2.196129 46 1 0 3.059568 0.094310 -1.333747 47 1 0 7.278088 -0.441309 1.211173 48 1 0 5.205097 0.822067 -2.340649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447086 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602050 4.266568 6.291967 0.000000 5 N 5.072442 3.497863 6.084819 2.958294 0.000000 6 N 2.560202 5.325984 8.704459 3.095214 4.806130 7 N 5.961642 4.635471 6.401133 2.826700 1.353329 8 N 7.156800 4.700240 5.976136 4.774602 2.188342 9 N 9.349080 12.808699 15.744656 9.482296 11.046485 10 C 3.851501 2.892722 5.669317 1.406182 2.467423 11 C 2.835113 3.113076 6.371216 2.391856 3.829768 12 C 3.662356 2.937446 6.370069 2.406596 1.449333 13 C 5.013334 2.370245 4.133392 2.419359 2.855177 14 C 3.921566 4.126940 6.400768 2.820487 5.019160 15 C 1.745602 4.153144 7.837108 3.015604 4.309855 16 C 5.232687 1.352736 3.588039 3.734034 3.365412 17 C 6.249071 3.613901 3.610314 2.745545 3.617927 18 C 2.534770 6.245362 9.960892 4.363462 5.650367 19 C 6.540186 2.333433 2.343548 4.864215 4.392534 20 C 7.397014 4.108330 2.353686 4.133334 4.590842 21 C 5.939837 3.563766 5.813983 4.190253 1.340830 22 C 1.715963 6.004412 10.143914 5.112476 5.863395 23 C 7.495029 3.587924 1.340626 4.989309 4.891369 24 C 3.982234 7.619186 11.113432 5.147762 6.598868 25 C 7.097458 5.177626 6.301244 4.034951 2.088925 26 C 4.707196 8.721729 12.420620 6.529557 7.780815 27 C 4.968473 8.016198 11.036012 4.832329 6.599647 28 C 6.081088 9.988966 13.518804 7.444114 8.785010 29 C 6.286956 9.376723 12.252572 6.003370 7.754050 30 C 6.760396 10.283973 13.443591 7.219254 8.773995 31 C 8.191655 11.676505 14.704053 8.447223 10.011509 32 H 2.776253 2.367983 6.076454 3.303956 4.076458 33 H 3.337277 3.902751 7.419960 2.566507 2.075225 34 H 3.340785 2.314404 6.389762 3.352058 2.059551 35 H 4.386958 4.975536 6.949688 2.530018 5.200087 36 H 4.788824 3.939977 5.470878 3.111016 5.151855 37 H 3.828889 4.642516 7.093869 3.847500 5.928562 38 H 5.213391 4.583202 6.353573 0.972417 2.490299 39 H 6.455420 4.491476 4.493676 2.327221 3.854528 40 H 6.946833 2.570650 2.607926 5.835831 5.080865 41 H 8.349696 5.191226 2.597194 4.752422 5.398385 42 H 5.817925 3.137370 5.825297 4.845609 2.128279 43 H 2.453025 6.812881 11.102326 6.152072 6.678653 44 H 8.044435 6.180038 6.756063 4.636181 3.129739 45 H 4.441318 8.713367 12.665430 7.041110 8.074606 46 H 4.896144 7.381546 10.106993 3.877469 5.881934 47 H 6.782589 10.856093 14.515835 8.491339 9.721833 48 H 7.107825 9.839670 12.362693 6.142963 8.014796 6 7 8 9 10 6 N 0.000000 7 N 5.128177 0.000000 8 N 6.975909 2.255094 0.000000 9 N 7.611705 10.687241 12.755671 0.000000 10 C 3.201404 2.981325 4.423661 10.328544 0.000000 11 C 2.490732 4.472020 5.863859 10.043904 1.558509 12 C 3.544979 2.429676 3.603195 10.341641 1.548958 13 C 4.650860 3.361929 4.202142 11.775633 1.536027 14 C 3.033666 5.406669 6.925826 10.124850 2.553497 15 C 1.296962 4.929692 6.485445 8.868650 2.546497 16 C 5.508600 4.201139 4.381881 12.881038 2.574649 17 C 5.474168 3.649804 4.515816 12.163736 2.547977 18 C 1.379111 6.024200 7.797125 6.865031 4.409206 19 C 6.841465 5.096236 4.853255 14.179842 3.864427 20 C 6.813713 4.639396 4.973768 13.520317 3.842252 21 C 6.043843 2.199906 1.323092 12.288148 3.533505 22 C 2.313862 6.500670 7.980062 7.767273 4.790556 23 C 7.379790 5.254251 5.111403 14.446204 4.328699 24 C 2.457585 6.733411 8.662255 5.389543 5.512612 25 C 6.438280 1.321959 1.355227 11.791772 4.084916 26 C 3.735680 7.968397 9.812911 4.831762 6.815867 27 C 2.839518 6.454470 8.557653 4.833002 5.541279 28 C 4.873144 8.813218 10.737712 3.509158 7.908033 29 C 4.222203 7.466444 9.599530 3.510363 6.834875 30 C 5.068685 8.590499 10.641441 2.595248 7.917371 31 C 6.469994 9.720474 11.787088 1.159870 9.238561 32 H 3.327668 4.962019 5.977794 10.939025 2.141144 33 H 2.956115 2.719290 4.199484 9.354038 2.163952 34 H 3.981884 3.304716 3.917250 10.983713 2.197568 35 H 2.805760 5.332638 7.109184 9.341791 2.828502 36 H 4.067422 5.511463 6.830721 11.087188 2.770796 37 H 3.275204 6.411639 7.883452 10.193574 3.500324 38 H 3.766380 1.995257 4.085593 9.642657 1.934790 39 H 5.244085 3.549115 4.836441 11.459462 2.711752 40 H 7.577353 5.917080 5.377199 15.022861 4.726188 41 H 7.553295 5.225417 5.578971 13.927129 4.711021 42 H 6.368407 3.227688 2.152230 12.883712 3.923934 43 H 3.356289 7.348518 8.726904 7.732291 5.806801 44 H 7.160864 2.101082 2.149991 11.991439 4.924086 45 H 4.090983 8.426333 10.123892 5.633807 7.124261 46 H 2.469267 5.639779 7.809788 5.651286 4.737279 47 H 5.836266 9.794414 11.659276 3.490955 8.896569 48 H 4.854592 7.550255 9.738074 3.492779 7.147233 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897988 3.869876 2.494856 0.000000 16 C 3.169230 3.087476 1.393743 3.845160 4.491896 17 C 3.563910 3.640740 1.394828 3.624662 4.910497 18 C 3.672388 4.405045 5.888327 4.292727 2.217551 19 C 4.449000 4.387779 2.448857 4.867447 5.831141 20 C 4.741688 4.800294 2.438388 4.687047 6.166244 21 C 4.828874 2.528658 3.455437 6.032653 5.411105 22 C 3.915542 4.546505 6.180037 4.770684 2.436423 23 C 5.074818 5.075014 2.792774 5.196197 6.528076 24 C 4.939853 5.514874 7.018393 5.351137 3.585405 25 C 5.612358 3.474525 4.081993 6.530920 6.171119 26 C 6.159691 6.694728 8.324113 6.587859 4.722639 27 C 5.222613 5.699408 7.004494 5.437969 4.124365 28 C 7.352867 7.806994 9.420992 7.672554 5.972193 29 C 6.583880 6.968918 8.272466 6.705653 5.509130 30 C 7.536223 7.927361 9.399579 7.724859 6.301896 31 C 8.916901 9.250556 10.701070 9.038772 7.719117 32 H 1.093512 2.822676 2.633239 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181560 2.622864 34 H 2.745299 1.089039 2.864441 4.224428 3.066540 35 H 2.166711 4.187896 3.544124 1.090488 2.753589 36 H 2.171135 4.245991 2.706850 1.092579 3.447191 37 H 2.163874 4.705945 4.019489 1.092498 2.726463 38 H 3.223912 2.423014 2.715581 3.777949 3.753984 39 H 3.749009 3.882313 2.129819 3.624632 4.935219 40 H 5.163139 5.067393 3.424257 5.650323 6.474464 41 H 5.621928 5.709010 3.422468 5.387531 7.021654 42 H 4.986067 2.864565 3.751005 6.271486 5.564696 43 H 4.950589 5.417307 7.179505 5.814149 3.496141 44 H 6.467927 4.457617 4.880132 7.254458 7.021470 45 H 6.339162 6.914033 8.605749 6.862192 4.846714 46 H 4.577691 5.051570 6.142345 4.721197 3.722673 47 H 8.289001 8.733430 10.412818 8.629282 6.866475 48 H 7.050448 7.368016 8.507773 7.059275 6.142056 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794999 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505453 4.151507 6.832461 4.226501 4.784576 22 C 6.653281 7.278629 1.367481 8.008335 8.548323 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897800 7.767526 1.475716 9.251495 9.140420 25 C 4.677927 4.178461 7.308237 5.290175 4.840817 26 C 9.121725 9.132134 2.510228 10.487131 10.499422 27 C 8.069230 7.525550 2.483455 9.376056 8.903919 28 C 10.310140 10.120156 3.780599 11.668340 11.500415 29 C 9.387483 8.690656 3.763103 10.676152 10.057460 30 C 10.430784 9.924645 4.269818 11.755851 11.302144 31 C 11.778238 11.143848 5.705173 13.088327 12.510931 32 H 2.753036 3.846051 4.310332 3.981405 4.815995 33 H 4.137737 4.473028 3.612488 5.461309 5.725211 34 H 2.924297 4.162967 4.688574 4.204464 5.161125 35 H 4.570971 3.833109 4.107388 5.593189 4.990926 36 H 3.385746 3.000768 5.355822 4.171948 3.851597 37 H 4.564664 4.627194 4.322437 5.532248 5.581769 38 H 3.997838 2.877109 4.909810 5.046640 4.191070 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163362 8.900480 3.399471 1.083103 42 H 3.405883 4.636659 7.082467 4.054117 5.150376 43 H 7.570237 8.315729 2.212040 8.914966 9.572494 44 H 5.562506 4.717730 8.035609 6.057876 5.271281 45 H 9.260565 9.533797 2.740509 10.626444 10.873820 46 H 7.291155 6.553940 2.671805 8.555896 7.924026 47 H 11.250156 11.155552 4.655325 12.615976 12.533515 48 H 9.712295 8.760994 4.630356 10.947175 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881927 0.000000 23 C 4.794139 8.841914 0.000000 24 C 7.834503 2.538383 9.781423 0.000000 25 C 2.090525 7.713369 5.337680 8.010198 0.000000 26 C 8.959611 3.032869 11.088845 1.400356 9.212556 27 C 7.902020 3.763351 9.718271 1.400137 7.715754 28 C 9.988576 4.412965 12.186726 2.421562 10.029748 29 C 9.048440 4.946537 10.948240 2.421652 8.669204 30 C 10.029697 5.208989 12.124596 2.794296 9.784437 31 C 11.260915 6.620421 13.396122 4.229674 10.863930 32 H 4.832238 4.221900 4.843598 5.693700 5.970239 33 H 3.240227 3.838577 6.111542 4.607141 3.883933 34 H 2.645199 4.510123 5.149827 5.945719 4.135851 35 H 6.341653 4.878591 5.739963 4.914668 6.512254 36 H 6.020816 5.792172 4.341063 6.411275 6.495003 37 H 6.910519 4.658413 5.957316 5.393480 7.551772 38 H 3.706790 5.654410 5.090501 5.583087 3.187835 39 H 4.603460 7.258915 3.369687 7.386745 4.193906 40 H 4.714023 8.513587 2.161183 9.971227 6.017769 41 H 5.591603 9.418327 2.143918 9.810260 5.318380 42 H 1.080340 6.927854 4.875564 8.203945 3.149902 43 H 7.620510 1.079855 9.811910 2.943057 8.517526 44 H 3.134654 8.551745 5.900681 8.601780 1.080361 45 H 9.176344 2.746029 11.343091 2.161944 9.654069 46 H 7.212612 4.024173 8.803103 2.146125 6.907613 47 H 10.888917 5.076805 13.182743 3.404426 10.992249 48 H 9.315621 5.884804 11.089124 3.404743 8.698180 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399223 0.000000 31 C 3.720190 3.720909 2.454007 2.454575 1.435378 32 H 6.804692 6.146863 8.073997 7.525303 8.390100 33 H 5.748154 4.814898 6.821007 6.052547 6.952371 34 H 7.012081 6.349658 8.218351 7.659086 8.504223 35 H 6.209114 4.755947 7.159573 5.936313 7.043533 36 H 7.668863 6.417869 8.736781 7.656081 8.732643 37 H 6.493831 5.652039 7.607589 6.898670 7.785627 38 H 6.942384 5.169629 7.782354 6.244651 7.480545 39 H 8.779725 6.966938 9.660044 8.039432 9.332349 40 H 11.148920 10.203302 12.378843 11.530625 12.554974 41 H 11.191968 9.446559 12.120305 10.521566 11.816803 42 H 9.260803 8.437741 10.372196 9.642001 10.546204 43 H 2.930881 4.299442 4.259561 5.300408 5.284306 44 H 9.807695 8.156935 10.517517 8.991111 10.145361 45 H 1.084345 3.401881 2.132001 3.872437 3.385288 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407474 2.157076 48 H 3.872325 2.147826 3.407449 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266267 3.314916 0.000000 34 H 9.868254 2.595272 1.778606 0.000000 35 H 8.292847 3.058508 4.276904 4.727830 0.000000 36 H 10.020051 2.493837 4.742109 4.532871 1.776047 37 H 9.104546 2.475473 4.896662 4.856705 1.774497 38 H 8.646894 4.034885 2.568281 3.478298 3.477092 39 H 10.482645 4.300056 4.508519 4.619372 3.513609 40 H 13.914130 4.513227 6.141342 4.679411 6.470432 41 H 12.962098 5.791035 6.572842 6.161500 5.545218 42 H 11.825808 4.755010 3.634106 2.541520 6.740104 43 H 6.624498 5.157613 4.669537 5.284496 5.936709 44 H 11.129509 6.907433 4.773920 5.187481 7.119725 45 H 4.583952 6.830149 6.005229 7.066201 6.642405 46 H 4.598458 5.585220 4.269010 5.814431 3.952376 47 H 2.675065 8.948855 7.736587 9.077024 8.160298 48 H 2.675715 8.056752 6.502644 8.162172 6.180915 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813245 0.000000 39 H 3.139686 4.681546 2.399559 0.000000 40 H 4.982726 6.188866 6.023464 4.948185 0.000000 41 H 4.513166 6.280411 4.739083 2.495003 4.297512 42 H 6.247138 7.042429 4.523524 5.259542 4.309729 43 H 6.831107 5.625366 6.642815 8.316930 9.352790 44 H 7.182425 8.308147 3.712028 4.569598 6.816171 45 H 7.950263 6.657622 7.495693 9.291910 11.200534 46 H 5.623962 5.095004 4.210529 5.939482 9.435390 47 H 9.705688 8.494560 8.828964 10.721148 13.289293 48 H 7.925174 7.345351 6.299215 8.004435 11.858890 41 42 43 44 45 41 H 0.000000 42 H 6.047856 0.000000 43 H 10.461535 7.598440 0.000000 44 H 5.549838 4.165655 9.358862 0.000000 45 H 11.635798 9.355487 2.296867 10.330842 0.000000 46 H 8.422873 7.817479 4.765015 7.319010 4.294303 47 H 13.173600 11.225998 4.717150 11.490103 2.455651 48 H 10.456953 10.002920 6.316347 8.896824 4.956474 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627757 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196193022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774862723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000406 -0.000002977 -0.000001975 2 9 0.000000293 -0.000002013 -0.000000354 3 9 -0.000000243 0.000001687 0.000000237 4 8 -0.000000204 0.000001395 0.000000534 5 7 0.000000204 -0.000000791 0.000002780 6 7 0.000000058 -0.000000305 -0.000001323 7 7 -0.000000108 0.000000423 0.000003374 8 7 0.000000303 -0.000000741 0.000004825 9 7 -0.000000217 0.000001792 -0.000000273 10 6 0.000000007 0.000000106 0.000000070 11 6 -0.000000023 -0.000000251 -0.000001572 12 6 0.000000243 -0.000001245 0.000001269 13 6 -0.000000079 0.000000569 0.000000079 14 6 -0.000000194 0.000000983 -0.000002705 15 6 0.000000187 -0.000001136 -0.000001630 16 6 0.000000053 -0.000000543 -0.000000089 17 6 -0.000000310 0.000002051 0.000000401 18 6 0.000000194 -0.000001242 -0.000001434 19 6 0.000000004 -0.000000182 -0.000000106 20 6 -0.000000378 0.000002442 0.000000479 21 6 0.000000134 -0.000001342 0.000003572 22 6 0.000000431 -0.000002899 -0.000001887 23 6 -0.000000190 0.000001328 0.000000171 24 6 0.000000018 -0.000000682 -0.000001284 25 6 -0.000000031 0.000000556 0.000004916 26 6 0.000000250 -0.000001435 -0.000001642 27 6 -0.000000094 0.000000778 -0.000000669 28 6 0.000000083 -0.000000779 -0.000001482 29 6 -0.000000079 0.000001352 -0.000000268 30 6 -0.000000007 0.000000644 -0.000000793 31 6 -0.000000465 0.000001126 -0.000000359 32 1 0.000000155 -0.000001203 -0.000001893 33 1 0.000000256 -0.000001279 0.000001388 34 1 0.000000344 -0.000002237 0.000000930 35 1 -0.000000312 0.000001900 -0.000002366 36 1 -0.000000269 0.000001502 -0.000002686 37 1 -0.000000134 0.000000617 -0.000003869 38 1 -0.000000220 0.000001569 0.000001674 39 1 -0.000000441 0.000002897 0.000000607 40 1 0.000000168 -0.000001062 -0.000000287 41 1 -0.000000539 0.000003619 0.000000695 42 1 0.000000433 -0.000002490 0.000003165 43 1 0.000000533 -0.000003757 -0.000001934 44 1 -0.000000151 0.000001349 0.000005654 45 1 0.000000370 -0.000002572 -0.000002089 46 1 -0.000000224 0.000001414 -0.000000339 47 1 0.000000184 -0.000001477 -0.000001650 48 1 -0.000000400 0.000002539 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001547 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 0.000000083 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= 8.14D-11 DEPred=-6.39D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.61341988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45943 0.54057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 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2.10711 A73 2.07713 0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09895 0.00000 -0.00000 -0.00000 -0.00000 2.09895 A75 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 -0.00000 0.00000 3.12242 D5 -2.84003 0.00000 -0.00000 -0.00000 -0.00001 -2.84003 D6 -0.75445 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3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.101154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707142 2.595529 2 9 0 -3.549899 -0.986211 1.770220 3 9 0 -6.992736 -0.953923 -1.394655 4 8 0 -0.814903 0.232451 -1.269230 5 7 0 -2.113588 2.018092 0.699631 6 7 0 1.554226 -1.055078 0.250592 7 7 0 -1.845278 2.724880 -0.422848 8 7 0 -3.653233 3.571446 0.625995 9 7 0 8.627932 0.999064 -1.668064 10 6 0 -1.513028 -0.224066 -0.137170 11 6 0 -0.879506 -1.583710 0.285878 12 6 0 -1.361776 0.816100 1.000568 13 6 0 -2.998514 -0.432740 -0.467571 14 6 0 -0.817899 -2.562578 -0.891161 15 6 0 0.487905 -1.412398 0.896650 16 6 0 -3.943213 -0.798699 0.489580 17 6 0 -3.470738 -0.253413 -1.767721 18 6 0 2.656780 -0.986631 1.076205 19 6 0 -5.286717 -0.979855 0.211908 20 6 0 -4.810257 -0.424975 -2.099521 21 6 0 -3.197486 2.528943 1.301312 22 6 0 2.414577 -1.304214 2.384059 23 6 0 -5.696308 -0.785246 -1.097836 24 6 0 3.951393 -0.574434 0.500178 25 6 0 -2.795497 3.643931 -0.420750 26 6 0 5.149809 -0.724964 1.208794 27 6 0 3.986504 -0.017489 -0.783942 28 6 0 6.354441 -0.319963 0.656930 29 6 0 5.185927 0.388998 -1.347016 30 6 0 6.375599 0.240372 -0.625618 31 6 0 7.621241 0.659746 -1.202516 32 1 0 -1.532493 -2.000835 1.057488 33 1 0 -0.306848 1.078887 1.099814 34 1 0 -1.726887 0.428218 1.950436 35 1 0 -0.157126 -2.177696 -1.668600 36 1 0 -1.813197 -2.713673 -1.315756 37 1 0 -0.436491 -3.528725 -0.552574 38 1 0 -1.008374 1.180220 -1.368720 39 1 0 -2.756870 0.021705 -2.534263 40 1 0 -5.984097 -1.260558 0.990696 41 1 0 -5.164525 -0.283360 -3.113203 42 1 0 -3.605918 2.119155 2.213667 43 1 0 3.099189 -1.311073 3.219132 44 1 0 -2.864363 4.390450 -1.198663 45 1 0 5.151027 -1.173159 2.196176 46 1 0 3.059582 0.094203 -1.333794 47 1 0 7.278071 -0.441200 1.211222 48 1 0 5.205110 0.821962 -2.340694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447082 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602050 4.266568 6.291967 0.000000 5 N 5.072435 3.497855 6.084817 2.958295 0.000000 6 N 2.560201 5.325984 8.704460 3.095216 4.806128 7 N 5.961640 4.635458 6.401119 2.826701 1.353329 8 N 7.156789 4.700231 5.976142 4.774609 2.188342 9 N 9.349082 12.808696 15.744656 9.482293 11.046476 10 C 3.851499 2.892722 5.669317 1.406182 2.467424 11 C 2.835113 3.113081 6.371217 2.391856 3.829768 12 C 3.662349 2.937443 6.370070 2.406595 1.449333 13 C 5.013330 2.370245 4.133392 2.419359 2.855176 14 C 3.921569 4.126949 6.400773 2.820485 5.019160 15 C 1.745602 4.153145 7.837108 3.015605 4.309854 16 C 5.232683 1.352736 3.588040 3.734034 3.365406 17 C 6.249068 3.613902 3.610314 2.745545 3.617931 18 C 2.534770 6.245360 9.960892 4.363463 5.650360 19 C 6.540182 2.333433 2.343548 4.864214 4.392529 20 C 7.397011 4.108330 2.353686 4.133334 4.590844 21 C 5.939824 3.563759 5.813993 4.190259 1.340830 22 C 1.715963 6.004407 10.143911 5.112476 5.863386 23 C 7.495025 3.587925 1.340626 4.989309 4.891368 24 C 3.982235 7.619183 11.113432 5.147761 6.598861 25 C 7.097453 5.177614 6.301236 4.034956 2.088925 26 C 4.707196 8.721719 12.420619 6.529551 7.780780 27 C 4.968476 8.016205 11.036013 4.832337 6.599674 28 C 6.081088 9.988956 13.518803 7.444108 8.784977 29 C 6.286959 9.376728 12.252573 6.003375 7.754072 30 C 6.760398 10.283971 13.443591 7.219253 8.773988 31 C 8.191657 11.676502 14.704053 8.447221 10.011501 32 H 2.776253 2.367990 6.076453 3.303956 4.076458 33 H 3.337273 3.902750 7.419960 2.566504 2.075226 34 H 3.340773 2.314403 6.389766 3.352057 2.059551 35 H 4.386961 4.975543 6.949693 2.530015 5.200087 36 H 4.788826 3.939988 5.470884 3.111014 5.151857 37 H 3.828893 4.642527 7.093874 3.847498 5.928562 38 H 5.213392 4.583199 6.353568 0.972417 2.490301 39 H 6.455416 4.491476 4.493676 2.327221 3.854535 40 H 6.946830 2.570650 2.607926 5.835831 5.080857 41 H 8.349693 5.191227 2.597194 4.752422 5.398389 42 H 5.817907 3.137368 5.825318 4.845616 2.128279 43 H 2.453023 6.812875 11.102322 6.152071 6.678643 44 H 8.044432 6.180025 6.756049 4.636186 3.129739 45 H 4.441317 8.713353 12.665430 7.041101 8.074550 46 H 4.896147 7.381560 10.106996 3.877488 5.881994 47 H 6.782589 10.856079 14.515833 8.491329 9.721784 48 H 7.107828 9.839679 12.362694 6.142972 8.014839 6 7 8 9 10 6 N 0.000000 7 N 5.128180 0.000000 8 N 6.975908 2.255094 0.000000 9 N 7.611705 10.687241 12.755660 0.000000 10 C 3.201404 2.981322 4.423665 10.328541 0.000000 11 C 2.490733 4.472019 5.863862 10.043903 1.558509 12 C 3.544974 2.429676 3.603195 10.341631 1.548958 13 C 4.650860 3.361922 4.202149 11.775631 1.536026 14 C 3.033666 5.406666 6.925832 10.124850 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546497 16 C 5.508601 4.201126 4.381879 12.881035 2.574649 17 C 5.474168 3.649799 4.515832 12.163735 2.547977 18 C 1.379111 6.024201 7.797116 6.865032 4.409204 19 C 6.841466 5.096222 4.853254 14.179840 3.864428 20 C 6.813714 4.639388 4.973784 13.520316 3.842252 21 C 6.043840 2.199906 1.323092 12.288134 3.533509 22 C 2.313862 6.500669 7.980049 7.767276 4.790553 23 C 7.379791 5.254239 5.111410 14.446203 4.328699 24 C 2.457585 6.733412 8.662245 5.389544 5.512610 25 C 6.438283 1.321959 1.355227 11.791770 4.084917 26 C 3.735685 7.968370 9.812867 4.831762 6.815858 27 C 2.839512 6.454507 8.557685 4.833002 5.541285 28 C 4.873147 8.813193 10.737670 3.509158 7.908025 29 C 4.222199 7.466477 9.599558 3.510363 6.834880 30 C 5.068685 8.590501 10.641431 2.595248 7.917368 31 C 6.469993 9.720475 11.787078 1.159870 9.238558 32 H 3.327668 4.962017 5.977796 10.939025 2.141144 33 H 2.956110 2.719294 4.199482 9.354026 2.163952 34 H 3.981876 3.304716 3.917249 10.983700 2.197568 35 H 2.805761 5.332636 7.109189 9.341790 2.828502 36 H 4.067422 5.511459 6.830729 11.087187 2.770797 37 H 3.275204 6.411637 7.883457 10.193575 3.500324 38 H 3.766384 1.995258 4.085600 9.642657 1.934789 39 H 5.244085 3.549116 4.836461 11.459461 2.711752 40 H 7.577354 5.917064 5.377193 15.022859 4.726188 41 H 7.553296 5.225411 5.578990 13.927129 4.711021 42 H 6.368399 3.227688 2.152230 12.883692 3.923940 43 H 3.356289 7.348516 8.726887 7.732297 5.806798 44 H 7.160869 2.101082 2.149991 11.991442 4.924086 45 H 4.090993 8.426285 10.123821 5.633806 7.124248 46 H 2.469255 5.639852 7.809858 5.651286 4.737295 47 H 5.836271 9.794373 11.659212 3.490956 8.896557 48 H 4.854585 7.550311 9.738129 3.492779 7.147242 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845167 4.491896 17 C 3.563908 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405037 5.888326 4.292730 2.217552 19 C 4.449002 4.387778 2.448857 4.867455 5.831142 20 C 4.741687 4.800296 2.438388 4.687047 6.166243 21 C 4.828877 2.528658 3.455446 6.032659 5.411102 22 C 3.915542 4.546496 6.180034 4.770687 2.436423 23 C 5.074819 5.075015 2.792774 5.196201 6.528076 24 C 4.939853 5.514866 7.018392 5.351139 3.585405 25 C 5.612359 3.474526 4.081992 6.530922 6.171121 26 C 6.159697 6.694698 8.324107 6.587881 4.722643 27 C 5.222606 5.699425 7.004498 5.437946 4.124362 28 C 7.352872 7.806966 9.420986 7.672572 5.972196 29 C 6.583874 6.968930 8.272470 6.705634 5.509127 30 C 7.536222 7.927352 9.399577 7.724859 6.301896 31 C 8.916900 9.250547 10.701068 9.038772 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622862 34 H 2.745298 1.089039 2.864444 4.224428 3.066534 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777947 3.753987 39 H 3.749006 3.882316 2.129819 3.624626 4.935218 40 H 5.163143 5.067392 3.424257 5.650332 6.474466 41 H 5.621926 5.709013 3.422468 5.387529 7.021653 42 H 4.986070 2.864565 3.751019 6.271494 5.564690 43 H 4.950589 5.417297 7.179501 5.814151 3.496141 44 H 6.467928 4.457618 4.880128 7.254459 7.021472 45 H 6.339174 6.913989 8.605742 6.862231 4.846722 46 H 4.577678 5.051612 6.142356 4.721151 3.722667 47 H 8.289008 8.733392 10.412810 8.629309 6.866479 48 H 7.050439 7.368043 8.507780 7.059242 6.142051 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628676 6.794998 0.000000 19 C 1.383807 2.782882 7.990381 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505456 4.151523 6.832449 4.226505 4.784592 22 C 6.653277 7.278626 1.367481 8.008332 8.548320 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897798 7.767526 1.475716 9.251494 9.140420 25 C 4.677918 4.178466 7.308235 5.290164 4.840819 26 C 9.121719 9.132132 2.510228 10.487127 10.499422 27 C 8.069235 7.525552 2.483456 9.376059 8.903920 28 C 10.310134 10.120153 3.780600 11.668335 11.500414 29 C 9.387487 8.690658 3.763103 10.676155 10.057461 30 C 10.430782 9.924645 4.269819 11.755850 11.302143 31 C 11.778236 11.143846 5.705173 13.088325 12.510930 32 H 2.753038 3.846048 4.310333 3.981407 4.815992 33 H 4.137737 4.473029 3.612480 5.461309 5.725211 34 H 2.924299 4.162971 4.688561 4.204466 5.161129 35 H 4.570977 3.833108 4.107390 5.593196 4.990927 36 H 3.385755 3.000766 5.355824 4.171957 3.851596 37 H 4.564671 4.627192 4.322440 5.532257 5.581768 38 H 3.997834 2.877106 4.909812 5.046635 4.191066 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645640 1.082425 3.409625 41 H 3.838909 2.163362 8.900480 3.399471 1.083103 42 H 3.405894 4.636681 7.082451 4.054131 5.150400 43 H 7.570232 8.315726 2.212041 8.914961 9.572491 44 H 5.562494 4.717730 8.035611 6.057861 5.271277 45 H 9.260556 9.533795 2.740511 10.626438 10.873821 46 H 7.291166 6.553946 2.671806 8.555904 7.924030 47 H 11.250146 11.155548 4.655326 12.615969 12.533513 48 H 9.712302 8.760997 4.630356 10.947180 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 4.794150 8.841911 0.000000 24 C 7.834491 2.538384 9.781423 0.000000 25 C 2.090525 7.713363 5.337674 8.010196 0.000000 26 C 8.959566 3.032866 11.088843 1.400356 9.212521 27 C 7.902045 3.763356 9.718273 1.400137 7.715792 28 C 9.988534 4.412964 12.186724 2.421562 10.029716 29 C 9.048460 4.946541 10.948241 2.421652 8.669238 30 C 10.029685 5.208992 12.124596 2.794297 9.784436 31 C 11.260902 6.620424 13.396121 4.229674 10.863929 32 H 4.832240 4.221900 4.843597 5.693701 5.970239 33 H 3.240225 3.838569 6.111542 4.607130 3.883934 34 H 2.645198 4.510108 5.149831 5.945706 4.135851 35 H 6.341658 4.878593 5.739968 4.914669 6.512256 36 H 6.020825 5.792175 4.341068 6.411276 6.495005 37 H 6.910523 4.658418 5.957320 5.393483 7.551774 38 H 3.706796 5.654411 5.090496 5.583089 3.187840 39 H 4.603479 7.258913 3.369687 7.386745 4.193918 40 H 4.714022 8.513583 2.161183 9.971226 6.017755 41 H 5.591622 9.418324 2.143918 9.810261 5.318384 42 H 1.080340 6.927832 4.875585 8.203927 3.149902 43 H 7.620491 1.079855 9.811905 2.943060 8.517519 44 H 3.134654 8.551743 5.900670 8.601782 1.080361 45 H 9.176275 2.746022 11.343090 2.161945 9.654010 46 H 7.212673 4.024181 8.803108 2.146125 6.907689 47 H 10.888855 5.076801 13.182740 3.404426 10.992197 48 H 9.315665 5.884810 11.089127 3.404743 8.698241 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454007 2.454575 1.435378 32 H 6.804697 6.146857 8.074002 7.525298 8.390100 33 H 5.748118 4.814919 6.820974 6.052562 6.952360 34 H 7.012047 6.349670 8.218320 7.659094 8.504211 35 H 6.209137 4.755921 7.159592 5.936291 7.043533 36 H 7.668884 6.417848 8.736798 7.656062 8.732643 37 H 6.493862 5.652008 7.607615 6.898644 7.785628 38 H 6.942372 5.169650 7.782342 6.244668 7.480547 39 H 8.779724 6.966940 9.660043 8.039433 9.332348 40 H 11.148915 10.203306 12.378838 11.530628 12.554973 41 H 11.191969 9.446559 12.120306 10.521566 11.816803 42 H 9.260753 8.437759 10.372149 9.642015 10.546186 43 H 2.930875 4.299453 4.259559 5.300418 5.284311 44 H 9.807663 8.156978 10.517488 8.991151 10.145364 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266256 3.314919 0.000000 34 H 9.868242 2.595273 1.778606 0.000000 35 H 8.292846 3.058508 4.276899 4.727828 0.000000 36 H 10.020050 2.493837 4.742108 4.532873 1.776047 37 H 9.104546 2.475473 4.896661 4.856704 1.774497 38 H 8.646894 4.034885 2.568281 3.478298 3.477090 39 H 10.482644 4.300051 4.508520 4.619376 3.513604 40 H 13.914128 4.513230 6.141342 4.679413 6.470440 41 H 12.962098 5.791031 6.572843 6.161504 5.545218 42 H 11.825789 4.755014 3.634101 2.541519 6.740111 43 H 6.624504 5.157612 4.669530 5.284481 5.936712 44 H 11.129513 6.907432 4.773921 5.187480 7.119727 45 H 4.583951 6.830161 6.005175 7.066152 6.642445 46 H 4.598457 5.585209 4.269063 5.814465 3.952319 47 H 2.675066 8.948862 7.736541 9.076981 8.160327 48 H 2.675715 8.056744 6.502675 8.162194 6.180877 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139677 4.681539 2.399559 0.000000 40 H 4.982738 6.188877 6.023459 4.948185 0.000000 41 H 4.513163 6.280408 4.739080 2.495003 4.297512 42 H 6.247152 7.042436 4.523531 5.259564 4.309739 43 H 6.831109 5.625370 6.642816 8.316927 9.352784 44 H 7.182425 8.308148 3.712033 4.569607 6.816152 45 H 7.950300 6.657678 7.495673 9.291910 11.200527 46 H 5.623919 5.094942 4.210573 5.939486 9.435399 47 H 9.705715 8.494602 8.828945 10.721146 13.289284 48 H 7.925140 7.345306 6.299244 8.004437 11.858896 41 42 43 44 45 41 H 0.000000 42 H 6.047882 0.000000 43 H 10.461532 7.598413 0.000000 44 H 5.549838 4.165655 9.358858 0.000000 45 H 11.635801 9.355412 2.296845 10.330787 0.000000 46 H 8.422873 7.817531 4.765029 7.319093 4.294303 47 H 13.173601 11.225931 4.717143 11.490054 2.455650 48 H 10.456952 10.002956 6.316360 8.896894 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627757 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198183109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776852934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3087 1657. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000431 -0.000003027 -0.000001997 2 9 0.000000301 -0.000002003 -0.000000404 3 9 -0.000000268 0.000001685 0.000000234 4 8 -0.000000232 0.000001439 0.000000469 5 7 0.000000124 -0.000000784 0.000002837 6 7 0.000000018 -0.000000339 -0.000001357 7 7 0.000000026 0.000000516 0.000003410 8 7 0.000000262 -0.000000729 0.000004840 9 7 -0.000000241 0.000001769 -0.000000275 10 6 0.000000024 0.000000125 0.000000107 11 6 0.000000035 -0.000000342 -0.000001528 12 6 0.000000207 -0.000001205 0.000001253 13 6 -0.000000086 0.000000556 0.000000137 14 6 -0.000000191 0.000000990 -0.000002691 15 6 0.000000157 -0.000001049 -0.000001618 16 6 0.000000086 -0.000000542 -0.000000081 17 6 -0.000000340 0.000002055 0.000000380 18 6 0.000000156 -0.000001299 -0.000001472 19 6 -0.000000016 -0.000000182 -0.000000123 20 6 -0.000000366 0.000002443 0.000000466 21 6 0.000000183 -0.000001407 0.000003585 22 6 0.000000413 -0.000002794 -0.000001802 23 6 -0.000000164 0.000001308 0.000000216 24 6 0.000000081 -0.000000682 -0.000001254 25 6 -0.000000087 0.000000484 0.000004836 26 6 0.000000234 -0.000001434 -0.000001611 27 6 -0.000000118 0.000000781 -0.000000673 28 6 0.000000117 -0.000000822 -0.000001432 29 6 -0.000000152 0.000001405 -0.000000320 30 6 -0.000000054 0.000000605 -0.000000753 31 6 -0.000000321 0.000001195 -0.000000418 32 1 0.000000162 -0.000001222 -0.000001915 33 1 0.000000227 -0.000001271 0.000001390 34 1 0.000000346 -0.000002239 0.000000909 35 1 -0.000000320 0.000001889 -0.000002355 36 1 -0.000000272 0.000001507 -0.000002685 37 1 -0.000000147 0.000000614 -0.000003860 38 1 -0.000000202 0.000001568 0.000001645 39 1 -0.000000422 0.000002914 0.000000620 40 1 0.000000170 -0.000001071 -0.000000285 41 1 -0.000000545 0.000003615 0.000000692 42 1 0.000000429 -0.000002500 0.000003159 43 1 0.000000549 -0.000003763 -0.000001937 44 1 -0.000000126 0.000001365 0.000005647 45 1 0.000000369 -0.000002616 -0.000002131 46 1 -0.000000231 0.000001448 -0.000000321 47 1 0.000000195 -0.000001520 -0.000001677 48 1 -0.000000400 0.000002566 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001547 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 0.000000033 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.82D-11 DEPred=-6.10D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.12922113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.889798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707151 2.595521 2 9 0 -3.549898 -0.986212 1.770217 3 9 0 -6.992739 -0.953908 -1.394652 4 8 0 -0.814903 0.232452 -1.269234 5 7 0 -2.113584 2.018087 0.699638 6 7 0 1.554226 -1.055084 0.250587 7 7 0 -1.845282 2.724877 -0.422842 8 7 0 -3.653226 3.571446 0.626019 9 7 0 8.627931 0.999070 -1.668060 10 6 0 -1.513028 -0.224068 -0.137174 11 6 0 -0.879507 -1.583714 0.285868 12 6 0 -1.361772 0.816094 1.000567 13 6 0 -2.998514 -0.432739 -0.467573 14 6 0 -0.817899 -2.562578 -0.891175 15 6 0 0.487904 -1.412405 0.896643 16 6 0 -3.943213 -0.798696 0.489579 17 6 0 -3.470739 -0.253409 -1.767723 18 6 0 2.656778 -0.986635 1.076202 19 6 0 -5.286718 -0.979848 0.211909 20 6 0 -4.810259 -0.424966 -2.099521 21 6 0 -3.197476 2.528940 1.301329 22 6 0 2.414573 -1.304221 2.384056 23 6 0 -5.696310 -0.785235 -1.097835 24 6 0 3.951392 -0.574436 0.500177 25 6 0 -2.795498 3.643931 -0.420734 26 6 0 5.149802 -0.724921 1.208813 27 6 0 3.986510 -0.017534 -0.783962 28 6 0 6.354433 -0.319918 0.656950 29 6 0 5.185933 0.388954 -1.347035 30 6 0 6.375598 0.240373 -0.625617 31 6 0 7.621240 0.659750 -1.202513 32 1 0 -1.532494 -2.000842 1.057477 33 1 0 -0.306843 1.078881 1.099811 34 1 0 -1.726879 0.428209 1.950435 35 1 0 -0.157125 -2.177693 -1.668611 36 1 0 -1.813197 -2.713670 -1.315771 37 1 0 -0.436493 -3.528726 -0.552591 38 1 0 -1.008376 1.180221 -1.368721 39 1 0 -2.756872 0.021709 -2.534264 40 1 0 -5.984098 -1.260550 0.990697 41 1 0 -5.164529 -0.283348 -3.113202 42 1 0 -3.605902 2.119151 2.213687 43 1 0 3.099183 -1.311082 3.219130 44 1 0 -2.864369 4.390451 -1.198644 45 1 0 5.151017 -1.173081 2.196211 46 1 0 3.059593 0.094124 -1.333828 47 1 0 7.278059 -0.441120 1.211258 48 1 0 5.205121 0.821885 -2.340726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602050 4.266568 6.291966 0.000000 5 N 5.072429 3.497849 6.084814 2.958297 0.000000 6 N 2.560201 5.325984 8.704462 3.095219 4.806127 7 N 5.961638 4.635451 6.401109 2.826701 1.353329 8 N 7.156781 4.700225 5.976144 4.774614 2.188342 9 N 9.349083 12.808693 15.744656 9.482293 11.046471 10 C 3.851496 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113084 6.371218 2.391856 3.829768 12 C 3.662344 2.937442 6.370069 2.406595 1.449334 13 C 5.013327 2.370245 4.133392 2.419358 2.855176 14 C 3.921570 4.126955 6.400778 2.820484 5.019161 15 C 1.745602 4.153145 7.837109 3.015606 4.309852 16 C 5.232680 1.352736 3.588040 3.734034 3.365403 17 C 6.249065 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245357 9.960893 4.363464 5.650355 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397008 4.108330 2.353686 4.133333 4.590845 21 C 5.939814 3.563755 5.813998 4.190263 1.340830 22 C 1.715963 6.004402 10.143909 5.112476 5.863378 23 C 7.495022 3.587925 1.340626 4.989309 4.891365 24 C 3.982235 7.619181 11.113433 5.147762 6.598856 25 C 7.097449 5.177606 6.301228 4.034959 2.088925 26 C 4.707196 8.721710 12.420619 6.529547 7.780754 27 C 4.968478 8.016209 11.036016 4.832344 6.599695 28 C 6.081088 9.988948 13.518803 7.444104 8.784954 29 C 6.286961 9.376731 12.252576 6.003381 7.754089 30 C 6.760399 10.283969 13.443592 7.219253 8.773984 31 C 8.191658 11.676499 14.704054 8.447221 10.011496 32 H 2.776253 2.367993 6.076453 3.303956 4.076458 33 H 3.337271 3.902750 7.419959 2.566503 2.075226 34 H 3.340763 2.314403 6.389768 3.352057 2.059550 35 H 4.386962 4.975548 6.949700 2.530015 5.200087 36 H 4.788828 3.939996 5.470890 3.111011 5.151857 37 H 3.828897 4.642533 7.093879 3.847497 5.928563 38 H 5.213392 4.583197 6.353564 0.972417 2.490303 39 H 6.455414 4.491476 4.493676 2.327221 3.854539 40 H 6.946827 2.570650 2.607926 5.835830 5.080852 41 H 8.349690 5.191227 2.597194 4.752421 5.398390 42 H 5.817894 3.137368 5.825330 4.845621 2.128279 43 H 2.453023 6.812868 11.102318 6.152072 6.678634 44 H 8.044429 6.180016 6.756037 4.636189 3.129739 45 H 4.441317 8.713341 12.665431 7.041096 8.074510 46 H 4.896150 7.381571 10.107000 3.877502 5.882038 47 H 6.782588 10.856068 14.515833 8.491323 9.721749 48 H 7.107830 9.839686 12.362697 6.142981 8.014871 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975907 2.255094 0.000000 9 N 7.611705 10.687243 12.755654 0.000000 10 C 3.201405 2.981321 4.423668 10.328539 0.000000 11 C 2.490733 4.472018 5.863864 10.043902 1.558509 12 C 3.544971 2.429676 3.603195 10.341625 1.548958 13 C 4.650861 3.361917 4.202153 11.775630 1.536027 14 C 3.033667 5.406665 6.925836 10.124850 2.553497 15 C 1.296962 4.929695 6.485442 8.868650 2.546497 16 C 5.508601 4.201118 4.381878 12.881033 2.574649 17 C 5.474170 3.649795 4.515841 12.163735 2.547977 18 C 1.379111 6.024201 7.797110 6.865032 4.409203 19 C 6.841467 5.096212 4.853253 14.179839 3.864428 20 C 6.813716 4.639381 4.973792 13.520318 3.842252 21 C 6.043837 2.199906 1.323091 12.288125 3.533513 22 C 2.313861 6.500667 7.980038 7.767277 4.790551 23 C 7.379793 5.254229 5.111413 14.446203 4.328699 24 C 2.457585 6.733414 8.662239 5.389544 5.512609 25 C 6.438285 1.321959 1.355227 11.791770 4.084918 26 C 3.735689 7.968350 9.812834 4.831761 6.815852 27 C 2.839508 6.454535 8.557709 4.833002 5.541291 28 C 4.873150 8.813175 10.737640 3.509158 7.908019 29 C 4.222196 7.466502 9.599580 3.510363 6.834884 30 C 5.068685 8.590503 10.641426 2.595248 7.917367 31 C 6.469993 9.720477 11.787072 1.159870 9.238556 32 H 3.327668 4.962016 5.977797 10.939025 2.141144 33 H 2.956106 2.719296 4.199481 9.354018 2.163952 34 H 3.981870 3.304716 3.917248 10.983691 2.197568 35 H 2.805761 5.332636 7.109194 9.341789 2.828502 36 H 4.067422 5.511456 6.830735 11.087186 2.770796 37 H 3.275204 6.411636 7.883460 10.193576 3.500324 38 H 3.766388 1.995259 4.085605 9.642657 1.934789 39 H 5.244087 3.549115 4.836474 11.459462 2.711752 40 H 7.577355 5.917053 5.377188 15.022858 4.726189 41 H 7.553299 5.225405 5.579001 13.927131 4.711021 42 H 6.368394 3.227688 2.152230 12.883679 3.923945 43 H 3.356289 7.348514 8.726875 7.732301 5.806795 44 H 7.160873 2.101082 2.149991 11.991445 4.924087 45 H 4.091000 8.426251 10.123770 5.633805 7.124240 46 H 2.469246 5.639907 7.809910 5.651286 4.737307 47 H 5.836274 9.794343 11.659167 3.490956 8.896549 48 H 4.854580 7.550353 9.738170 3.492779 7.147250 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845172 4.491896 17 C 3.563907 3.640743 1.394828 3.624660 4.910496 18 C 3.672389 4.405031 5.888325 4.292732 2.217552 19 C 4.449004 4.387778 2.448857 4.867460 5.831142 20 C 4.741687 4.800296 2.438388 4.687049 6.166244 21 C 4.828879 2.528658 3.455451 6.032663 5.411100 22 C 3.915542 4.546489 6.180031 4.770689 2.436423 23 C 5.074820 5.075015 2.792774 5.196206 6.528077 24 C 4.939854 5.514860 7.018391 5.351140 3.585405 25 C 5.612360 3.474526 4.081990 6.530924 6.171122 26 C 6.159701 6.694676 8.324103 6.587897 4.722646 27 C 5.222602 5.699438 7.004502 5.437930 4.124359 28 C 7.352875 7.806947 9.420982 7.672585 5.972198 29 C 6.583870 6.968940 8.272473 6.705620 5.509125 30 C 7.536222 7.927347 9.399577 7.724859 6.301896 31 C 8.916900 9.250541 10.701067 9.038771 7.719117 32 H 1.093512 2.822679 2.633237 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066529 35 H 2.166711 4.187893 3.544129 1.090488 2.753589 36 H 2.171135 4.245992 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726464 38 H 3.223912 2.423015 2.715576 3.777946 3.753989 39 H 3.749004 3.882317 2.129819 3.624624 4.935218 40 H 5.163145 5.067391 3.424257 5.650339 6.474466 41 H 5.621925 5.709013 3.422468 5.387530 7.021653 42 H 4.986073 2.864565 3.751028 6.271500 5.564686 43 H 4.950589 5.417289 7.179497 5.814154 3.496140 44 H 6.467929 4.457618 4.880125 7.254460 7.021474 45 H 6.339183 6.913956 8.605737 6.862259 4.846728 46 H 4.577669 5.051644 6.142364 4.721117 3.722662 47 H 8.289013 8.733364 10.412804 8.629330 6.866483 48 H 7.050432 7.368063 8.507785 7.059217 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794998 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151532 6.832441 4.226507 4.784602 22 C 6.653273 7.278625 1.367481 8.008329 8.548319 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897797 7.767526 1.475717 9.251494 9.140422 25 C 4.677911 4.178467 7.308234 5.290155 4.840817 26 C 9.121714 9.132132 2.510229 10.487123 10.499422 27 C 8.069239 7.525556 2.483456 9.376063 8.903923 28 C 10.310129 10.120152 3.780600 11.668332 11.500414 29 C 9.387490 8.690661 3.763104 10.676158 10.057463 30 C 10.430781 9.924646 4.269820 11.755850 11.302145 31 C 11.778234 11.143847 5.705174 13.088325 12.510931 32 H 2.753040 3.846046 4.310333 3.981408 4.815990 33 H 4.137737 4.473029 3.612473 5.461308 5.725211 34 H 2.924300 4.162973 4.688552 4.204468 5.161132 35 H 4.570982 3.833110 4.107392 5.593202 4.990931 36 H 3.385761 3.000765 5.355825 4.171965 3.851598 37 H 4.564676 4.627192 4.322444 5.532262 5.581770 38 H 3.997831 2.877104 4.909814 5.046632 4.191063 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405901 4.636694 7.082439 4.054140 5.150414 43 H 7.570227 8.315724 2.212042 8.914956 9.572488 44 H 5.562486 4.717730 8.035612 6.057850 5.271272 45 H 9.260549 9.533795 2.740512 10.626434 10.873822 46 H 7.291174 6.553951 2.671806 8.555911 7.924034 47 H 11.250139 11.155547 4.655326 12.615964 12.533513 48 H 9.712307 8.761001 4.630356 10.947185 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 4.794155 8.841908 0.000000 24 C 7.834482 2.538385 9.781423 0.000000 25 C 2.090525 7.713358 5.337667 8.010195 0.000000 26 C 8.959533 3.032864 11.088842 1.400356 9.212496 27 C 7.902065 3.763360 9.718276 1.400137 7.715821 28 C 9.988503 4.412963 12.186723 2.421562 10.029694 29 C 9.048477 4.946545 10.948244 2.421652 8.669265 30 C 10.029677 5.208994 12.124596 2.794298 9.784436 31 C 11.260893 6.620425 13.396122 4.229675 10.863929 32 H 4.832242 4.221900 4.843597 5.693701 5.970239 33 H 3.240223 3.838563 6.111541 4.607123 3.883934 34 H 2.645197 4.510096 5.149833 5.945697 4.135850 35 H 6.341662 4.878595 5.739974 4.914670 6.512259 36 H 6.020831 5.792177 4.341074 6.411277 6.495006 37 H 6.910527 4.658422 5.957324 5.393485 7.551775 38 H 3.706800 5.654411 5.090493 5.583091 3.187844 39 H 4.603490 7.258912 3.369687 7.386747 4.193924 40 H 4.714021 8.513579 2.161183 9.971225 6.017744 41 H 5.591632 9.418323 2.143918 9.810263 5.318384 42 H 1.080340 6.927815 4.875597 8.203915 3.149902 43 H 7.620476 1.079855 9.811902 2.943062 8.517514 44 H 3.134654 8.551740 5.900660 8.601785 1.080361 45 H 9.176225 2.746016 11.343089 2.161945 9.653968 46 H 7.212718 4.024186 8.803113 2.146125 6.907746 47 H 10.888811 5.076799 13.182738 3.404426 10.992160 48 H 9.315699 5.884815 11.089130 3.404743 8.698288 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804702 6.146854 8.074005 7.525295 8.390100 33 H 5.748091 4.814935 6.820950 6.052573 6.952353 34 H 7.012022 6.349679 8.218297 7.659101 8.504203 35 H 6.209154 4.755901 7.159606 5.936275 7.043533 36 H 7.668899 6.417832 8.736811 7.656048 8.732643 37 H 6.493886 5.651986 7.607635 6.898625 7.785630 38 H 6.942363 5.169666 7.782334 6.244681 7.480548 39 H 8.779725 6.966943 9.660044 8.039436 9.332350 40 H 11.148910 10.203309 12.378834 11.530631 12.554972 41 H 11.191971 9.446561 12.120308 10.521568 11.816806 42 H 9.260716 8.437774 10.372115 9.642027 10.546174 43 H 2.930870 4.299460 4.259557 5.300425 5.284315 44 H 9.807641 8.157011 10.517468 8.991183 10.145368 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266248 3.314922 0.000000 34 H 9.868233 2.595274 1.778606 0.000000 35 H 8.292846 3.058508 4.276896 4.727826 0.000000 36 H 10.020049 2.493837 4.742107 4.532875 1.776047 37 H 9.104548 2.475473 4.896660 4.856704 1.774497 38 H 8.646895 4.034885 2.568281 3.478299 3.477089 39 H 10.482646 4.300049 4.508520 4.619378 3.513603 40 H 13.914127 4.513232 6.141341 4.679414 6.470447 41 H 12.962100 5.791029 6.572842 6.161507 5.545221 42 H 11.825776 4.755017 3.634099 2.541518 6.740116 43 H 6.624508 5.157611 4.669524 5.284468 5.936714 44 H 11.129516 6.907431 4.773922 5.187480 7.119730 45 H 4.583950 6.830170 6.005135 7.066115 6.642474 46 H 4.598457 5.585202 4.269102 5.814491 3.952278 47 H 2.675066 8.948867 7.736508 9.076950 8.160348 48 H 2.675715 8.056738 6.502698 8.162210 6.180848 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813243 0.000000 39 H 3.139673 4.681536 2.399558 0.000000 40 H 4.982747 6.188884 6.023456 4.948185 0.000000 41 H 4.513163 6.280409 4.739077 2.495003 4.297512 42 H 6.247161 7.042440 4.523535 5.259578 4.309745 43 H 6.831110 5.625374 6.642817 8.316926 9.352779 44 H 7.182424 8.308149 3.712036 4.569611 6.816139 45 H 7.950328 6.657720 7.495658 9.291911 11.200522 46 H 5.623887 5.094898 4.210605 5.939490 9.435406 47 H 9.705735 8.494632 8.828932 10.721146 13.289278 48 H 7.925116 7.345274 6.299265 8.004440 11.858901 41 42 43 44 45 41 H 0.000000 42 H 6.047898 0.000000 43 H 10.461530 7.598393 0.000000 44 H 5.549835 4.165655 9.358855 0.000000 45 H 11.635805 9.355357 2.296830 10.330747 0.000000 46 H 8.422875 7.817571 4.765039 7.319154 4.294303 47 H 13.173603 11.225883 4.717137 11.490019 2.455648 48 H 10.456954 10.002984 6.316370 8.896947 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199467398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778137300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003013 -0.000001984 2 9 0.000000300 -0.000002003 -0.000000429 3 9 -0.000000291 0.000001664 0.000000226 4 8 -0.000000233 0.000001463 0.000000482 5 7 0.000000182 -0.000000716 0.000002692 6 7 0.000000128 -0.000000312 -0.000001394 7 7 -0.000000111 0.000000385 0.000003771 8 7 -0.000000005 -0.000000548 0.000004801 9 7 -0.000000341 0.000001724 -0.000000238 10 6 -0.000000062 0.000000173 0.000000182 11 6 0.000000046 -0.000000359 -0.000001556 12 6 0.000000114 -0.000001028 0.000001273 13 6 -0.000000115 0.000000516 0.000000137 14 6 -0.000000195 0.000000999 -0.000002679 15 6 0.000000026 -0.000001092 -0.000001548 16 6 0.000000143 -0.000000512 -0.000000169 17 6 -0.000000289 0.000002045 0.000000466 18 6 0.000000290 -0.000001285 -0.000001448 19 6 0.000000016 -0.000000197 -0.000000087 20 6 -0.000000350 0.000002454 0.000000440 21 6 0.000000497 -0.000001707 0.000003561 22 6 0.000000411 -0.000002760 -0.000001895 23 6 -0.000000172 0.000001311 0.000000245 24 6 0.000000058 -0.000000656 -0.000001252 25 6 0.000000123 0.000000479 0.000004667 26 6 0.000000081 -0.000001524 -0.000001669 27 6 -0.000000160 0.000000788 -0.000000484 28 6 0.000000122 -0.000000994 -0.000001170 29 6 -0.000000457 0.000001487 -0.000000466 30 6 -0.000000207 0.000000551 -0.000000685 31 6 0.000000176 0.000001368 -0.000000643 32 1 0.000000171 -0.000001216 -0.000001927 33 1 0.000000185 -0.000001298 0.000001395 34 1 0.000000373 -0.000002237 0.000000875 35 1 -0.000000317 0.000001881 -0.000002367 36 1 -0.000000265 0.000001510 -0.000002684 37 1 -0.000000145 0.000000603 -0.000003855 38 1 -0.000000193 0.000001548 0.000001619 39 1 -0.000000444 0.000002916 0.000000620 40 1 0.000000159 -0.000001077 -0.000000286 41 1 -0.000000552 0.000003611 0.000000678 42 1 0.000000393 -0.000002505 0.000003193 43 1 0.000000542 -0.000003770 -0.000001953 44 1 -0.000000154 0.000001423 0.000005618 45 1 0.000000392 -0.000002630 -0.000002171 46 1 -0.000000194 0.000001475 -0.000000323 47 1 0.000000254 -0.000001538 -0.000001687 48 1 -0.000000366 0.000002604 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001550 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 0.000000055 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= -7.87D-11 DEPred=-9.89D-12 R= 7.95D+00 Trust test= 7.95D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.33699302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 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0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11858 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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 0.000034 0.000004 NO Predicted change in Energy=-1.907675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760051 -1.707141 2.595530 2 9 0 -3.549898 -0.986214 1.770221 3 9 0 -6.992737 -0.953926 -1.394651 4 8 0 -0.814903 0.232448 -1.269232 5 7 0 -2.113587 2.018093 0.699626 6 7 0 1.554226 -1.055077 0.250593 7 7 0 -1.845273 2.724880 -0.422853 8 7 0 -3.653231 3.571448 0.625983 9 7 0 8.627931 0.999067 -1.668063 10 6 0 -1.513028 -0.224067 -0.137170 11 6 0 -0.879506 -1.583710 0.285880 12 6 0 -1.361777 0.816102 1.000566 13 6 0 -2.998514 -0.432742 -0.467570 14 6 0 -0.817899 -2.562581 -0.891157 15 6 0 0.487905 -1.412397 0.896652 16 6 0 -3.943212 -0.798701 0.489581 17 6 0 -3.470740 -0.253415 -1.767720 18 6 0 2.656780 -0.986630 1.076206 19 6 0 -5.286717 -0.979857 0.211911 20 6 0 -4.810259 -0.424976 -2.099518 21 6 0 -3.197487 2.528945 1.301303 22 6 0 2.414578 -1.304213 2.384060 23 6 0 -5.696309 -0.785248 -1.097833 24 6 0 3.951393 -0.574433 0.500178 25 6 0 -2.795492 3.643932 -0.420760 26 6 0 5.149811 -0.724980 1.208787 27 6 0 3.986501 -0.017471 -0.783934 28 6 0 6.354442 -0.319978 0.656924 29 6 0 5.185924 0.389017 -1.347008 30 6 0 6.375598 0.240374 -0.625617 31 6 0 7.621240 0.659749 -1.202515 32 1 0 -1.532493 -2.000834 1.057492 33 1 0 -0.306848 1.078888 1.099813 34 1 0 -1.726889 0.428221 1.950434 35 1 0 -0.157126 -2.177701 -1.668596 36 1 0 -1.813198 -2.713676 -1.315752 37 1 0 -0.436492 -3.528728 -0.552567 38 1 0 -1.008373 1.180217 -1.368722 39 1 0 -2.756872 0.021705 -2.534261 40 1 0 -5.984096 -1.260562 0.990699 41 1 0 -5.164528 -0.283360 -3.113200 42 1 0 -3.605922 2.119158 2.213657 43 1 0 3.099191 -1.311071 3.219133 44 1 0 -2.864354 4.390449 -1.198673 45 1 0 5.151031 -1.173190 2.196163 46 1 0 3.059577 0.094234 -1.333780 47 1 0 7.278075 -0.441229 1.211209 48 1 0 5.205105 0.821995 -2.340679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602051 4.266568 6.291966 0.000000 5 N 5.072438 3.497860 6.084817 2.958295 0.000000 6 N 2.560201 5.325982 8.704461 3.095216 4.806127 7 N 5.961641 4.635465 6.401124 2.826700 1.353329 8 N 7.156793 4.700238 5.976142 4.774607 2.188342 9 N 9.349082 12.808694 15.744657 9.482294 11.046473 10 C 3.851500 2.892722 5.669317 1.406182 2.467424 11 C 2.835113 3.113079 6.371217 2.391856 3.829768 12 C 3.662352 2.937445 6.370069 2.406596 1.449333 13 C 5.013331 2.370245 4.133392 2.419359 2.855177 14 C 3.921567 4.126946 6.400774 2.820485 5.019161 15 C 1.745602 4.153144 7.837108 3.015605 4.309854 16 C 5.232683 1.352736 3.588040 3.734034 3.365409 17 C 6.249069 3.613901 3.610314 2.745545 3.617928 18 C 2.534770 6.245358 9.960893 4.363464 5.650360 19 C 6.540182 2.333433 2.343548 4.864214 4.392531 20 C 7.397012 4.108330 2.353686 4.133333 4.590843 21 C 5.939829 3.563765 5.813990 4.190257 1.340830 22 C 1.715963 6.004406 10.143911 5.112477 5.863388 23 C 7.495026 3.587924 1.340626 4.989309 4.891368 24 C 3.982234 7.619182 11.113433 5.147762 6.598860 25 C 7.097455 5.177622 6.301240 4.034954 2.088925 26 C 4.707196 8.721719 12.420619 6.529553 7.780787 27 C 4.968475 8.016201 11.036014 4.832335 6.599662 28 C 6.081088 9.988957 13.518804 7.444110 8.784983 29 C 6.286958 9.376724 12.252574 6.003374 7.754061 30 C 6.760398 10.283969 13.443592 7.219253 8.773985 31 C 8.191656 11.676501 14.704054 8.447222 10.011498 32 H 2.776252 2.367986 6.076454 3.303956 4.076459 33 H 3.337275 3.902750 7.419959 2.566506 2.075225 34 H 3.340778 2.314403 6.389763 3.352058 2.059551 35 H 4.386959 4.975540 6.949695 2.530016 5.200087 36 H 4.788825 3.939985 5.470885 3.111013 5.151856 37 H 3.828892 4.642522 7.093875 3.847498 5.928563 38 H 5.213392 4.583201 6.353570 0.972417 2.490300 39 H 6.455418 4.491476 4.493676 2.327220 3.854531 40 H 6.946829 2.570650 2.607926 5.835831 5.080861 41 H 8.349694 5.191226 2.597194 4.752422 5.398386 42 H 5.817914 3.137373 5.825311 4.845614 2.128279 43 H 2.453024 6.812874 11.102322 6.152073 6.678645 44 H 8.044434 6.180033 6.756056 4.636184 3.129739 45 H 4.441317 8.713354 12.665430 7.041104 8.074564 46 H 4.896146 7.381554 10.106996 3.877482 5.881972 47 H 6.782589 10.856081 14.515834 8.491332 9.721794 48 H 7.107827 9.839675 12.362695 6.142969 8.014821 6 7 8 9 10 6 N 0.000000 7 N 5.128177 0.000000 8 N 6.975906 2.255094 0.000000 9 N 7.611705 10.687235 12.755655 0.000000 10 C 3.201404 2.981323 4.423664 10.328541 0.000000 11 C 2.490733 4.472019 5.863862 10.043904 1.558509 12 C 3.544974 2.429676 3.603195 10.341631 1.548958 13 C 4.650860 3.361925 4.202149 11.775632 1.536027 14 C 3.033667 5.406667 6.925831 10.124852 2.553498 15 C 1.296962 4.929692 6.485444 8.868650 2.546497 16 C 5.508600 4.201132 4.381883 12.881035 2.574649 17 C 5.474169 3.649801 4.515827 12.163736 2.547977 18 C 1.379111 6.024198 7.797116 6.865032 4.409204 19 C 6.841466 5.096228 4.853258 14.179840 3.864427 20 C 6.813715 4.639390 4.973779 13.520318 3.842252 21 C 6.043839 2.199906 1.323092 12.288132 3.533508 22 C 2.313862 6.500668 7.980051 7.767275 4.790554 23 C 7.379791 5.254243 5.111410 14.446204 4.328699 24 C 2.457585 6.733408 8.662244 5.389544 5.512610 25 C 6.438279 1.321959 1.355227 11.791762 4.084917 26 C 3.735684 7.968374 9.812875 4.831762 6.815860 27 C 2.839513 6.454491 8.557670 4.833002 5.541282 28 C 4.873146 8.813195 10.737676 3.509159 7.908026 29 C 4.222200 7.466462 9.599543 3.510363 6.834877 30 C 5.068685 8.590495 10.641428 2.595248 7.917368 31 C 6.469994 9.720469 11.787074 1.159870 9.238558 32 H 3.327668 4.962018 5.977797 10.939025 2.141144 33 H 2.956109 2.719292 4.199482 9.354025 2.163952 34 H 3.981877 3.304716 3.917249 10.983701 2.197568 35 H 2.805761 5.332637 7.109189 9.341793 2.828502 36 H 4.067423 5.511460 6.830728 11.087189 2.770796 37 H 3.275206 6.411637 7.883457 10.193578 3.500324 38 H 3.766382 1.995257 4.085598 9.642654 1.934790 39 H 5.244086 3.549114 4.836454 11.459463 2.711752 40 H 7.577353 5.917071 5.377199 15.022859 4.726188 41 H 7.553298 5.225412 5.578984 13.927131 4.711021 42 H 6.368400 3.227688 2.152230 12.883692 3.923939 43 H 3.356289 7.348516 8.726891 7.732296 5.806799 44 H 7.160865 2.101082 2.149991 11.991432 4.924087 45 H 4.090990 8.426296 10.123838 5.633807 7.124252 46 H 2.469258 5.639826 7.809833 5.651286 4.737290 47 H 5.836269 9.794380 11.659225 3.490956 8.896560 48 H 4.854587 7.550289 9.738106 3.492779 7.147239 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169231 3.087475 1.393743 3.845165 4.491896 17 C 3.563909 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405038 5.888326 4.292730 2.217552 19 C 4.449001 4.387778 2.448857 4.867454 5.831141 20 C 4.741688 4.800294 2.438388 4.687049 6.166244 21 C 4.828877 2.528658 3.455444 6.032658 5.411103 22 C 3.915542 4.546498 6.180034 4.770686 2.436423 23 C 5.074820 5.075014 2.792774 5.196202 6.528077 24 C 4.939854 5.514866 7.018392 5.351140 3.585405 25 C 5.612359 3.474525 4.081994 6.530922 6.171120 26 C 6.159695 6.694704 8.324108 6.587876 4.722642 27 C 5.222608 5.699417 7.004497 5.437954 4.124362 28 C 7.352871 7.806972 9.420987 7.672568 5.972195 29 C 6.583876 6.968923 8.272468 6.705641 5.509128 30 C 7.536223 7.927352 9.399577 7.724861 6.301896 31 C 8.916901 9.250546 10.701069 9.038774 7.719117 32 H 1.093512 2.822678 2.633238 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622862 34 H 2.745298 1.089039 2.864442 4.224429 3.066536 35 H 2.166711 4.187895 3.544127 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726463 38 H 3.223912 2.423014 2.715580 3.777947 3.753986 39 H 3.749008 3.882314 2.129819 3.624630 4.935219 40 H 5.163142 5.067392 3.424257 5.650330 6.474464 41 H 5.621927 5.709011 3.422468 5.387533 7.021655 42 H 4.986070 2.864565 3.751015 6.271493 5.564692 43 H 4.950589 5.417300 7.179502 5.814151 3.496141 44 H 6.467929 4.457618 4.880132 7.254459 7.021471 45 H 6.339171 6.914000 8.605743 6.862221 4.846720 46 H 4.577682 5.051597 6.142352 4.721165 3.722669 47 H 8.289006 8.733401 10.412812 8.629303 6.866478 48 H 7.050442 7.368032 8.507777 7.059253 6.142052 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628676 6.794999 0.000000 19 C 1.383807 2.782882 7.990381 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505457 4.151517 6.832451 4.226506 4.784587 22 C 6.653277 7.278628 1.367481 8.008332 8.548322 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897797 7.767527 1.475716 9.251494 9.140421 25 C 4.677924 4.178465 7.308233 5.290170 4.840819 26 C 9.121720 9.132133 2.510228 10.487127 10.499423 27 C 8.069233 7.525553 2.483455 9.376058 8.903921 28 C 10.310135 10.120155 3.780599 11.668336 11.500415 29 C 9.387485 8.690659 3.763103 10.676154 10.057461 30 C 10.430781 9.924646 4.269819 11.755850 11.302145 31 C 11.778236 11.143848 5.705173 13.088326 12.510932 32 H 2.753037 3.846049 4.310332 3.981406 4.815993 33 H 4.137737 4.473028 3.612480 5.461309 5.725210 34 H 2.924298 4.162969 4.688564 4.204464 5.161126 35 H 4.570976 3.833111 4.107390 5.593196 4.990930 36 H 3.385753 3.000768 5.355824 4.171956 3.851599 37 H 4.564669 4.627194 4.322441 5.532255 5.581771 38 H 3.997836 2.877108 4.909811 5.046637 4.191067 39 H 3.350238 1.082997 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645640 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405893 4.636673 7.082454 4.054128 5.150391 43 H 7.570232 8.315727 2.212041 8.914961 9.572492 44 H 5.562502 4.717731 8.035607 6.057870 5.271280 45 H 9.260557 9.533797 2.740510 10.626439 10.873821 46 H 7.291162 6.553945 2.671805 8.555902 7.924030 47 H 11.250147 11.155550 4.655326 12.615970 12.533515 48 H 9.712299 8.760997 4.630356 10.947179 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881914 0.000000 23 C 4.794147 8.841911 0.000000 24 C 7.834491 2.538384 9.781423 0.000000 25 C 2.090525 7.713364 5.337678 8.010192 0.000000 26 C 8.959575 3.032866 11.088844 1.400356 9.212526 27 C 7.902034 3.763354 9.718273 1.400137 7.715775 28 C 9.988541 4.412964 12.186725 2.421562 10.029720 29 C 9.048449 4.946540 10.948241 2.421652 8.669222 30 C 10.029683 5.208991 12.124596 2.794297 9.784429 31 C 11.260900 6.620423 13.396122 4.229675 10.863922 32 H 4.832241 4.221899 4.843598 5.693701 5.970241 33 H 3.240225 3.838570 6.111541 4.607130 3.883933 34 H 2.645198 4.510112 5.149829 5.945708 4.135851 35 H 6.341657 4.878592 5.739969 4.914670 6.512256 36 H 6.020823 5.792174 4.341069 6.411277 6.495005 37 H 6.910523 4.658417 5.957320 5.393484 7.551774 38 H 3.706794 5.654411 5.090499 5.583087 3.187839 39 H 4.603472 7.258915 3.369687 7.386747 4.193913 40 H 4.714025 8.513582 2.161183 9.971225 6.017763 41 H 5.591614 9.418326 2.143918 9.810262 5.318382 42 H 1.080340 6.927837 4.875578 8.203929 3.149902 43 H 7.620496 1.079855 9.811906 2.943059 8.517520 44 H 3.134654 8.551742 5.900676 8.601777 1.080361 45 H 9.176292 2.746024 11.343090 2.161945 9.654023 46 H 7.212651 4.024178 8.803107 2.146125 6.907662 47 H 10.888868 5.076802 13.182741 3.404426 10.992206 48 H 9.315647 5.884808 11.089127 3.404743 8.698216 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399223 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804696 6.146859 8.074000 7.525300 8.390100 33 H 5.748125 4.814909 6.820980 6.052553 6.952360 34 H 7.012055 6.349664 8.218326 7.659089 8.504212 35 H 6.209131 4.755930 7.159588 5.936299 7.043535 36 H 7.668879 6.417855 8.736795 7.656069 8.732644 37 H 6.493855 5.652020 7.607611 6.898654 7.785631 38 H 6.942374 5.169642 7.782344 6.244661 7.480544 39 H 8.779726 6.966941 9.660045 8.039434 9.332350 40 H 11.148915 10.203304 12.378838 11.530626 12.554972 41 H 11.191970 9.446561 12.120308 10.521568 11.816805 42 H 9.260764 8.437750 10.372158 9.642006 10.546187 43 H 2.930877 4.299449 4.259559 5.300415 5.284310 44 H 9.807667 8.156960 10.517490 8.991132 10.145356 45 H 1.084345 3.401881 2.132001 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266255 3.314918 0.000000 34 H 9.868243 2.595274 1.778606 0.000000 35 H 8.292849 3.058508 4.276900 4.727828 0.000000 36 H 10.020052 2.493837 4.742108 4.532873 1.776047 37 H 9.104550 2.475473 4.896661 4.856705 1.774497 38 H 8.646892 4.034885 2.568281 3.478298 3.477091 39 H 10.482646 4.300053 4.508520 4.619373 3.513608 40 H 13.914128 4.513229 6.141341 4.679411 6.470439 41 H 12.962101 5.791033 6.572842 6.161501 5.545222 42 H 11.825789 4.755015 3.634102 2.541519 6.740110 43 H 6.624503 5.157612 4.669531 5.284485 5.936711 44 H 11.129503 6.907434 4.773920 5.187480 7.119727 45 H 4.583951 6.830158 6.005188 7.066165 6.642434 46 H 4.598457 5.585212 4.269044 5.814453 3.952337 47 H 2.675066 8.948860 7.736551 9.076991 8.160320 48 H 2.675715 8.056746 6.502662 8.162184 6.180890 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139681 4.681543 2.399559 0.000000 40 H 4.982735 6.188873 6.023462 4.948185 0.000000 41 H 4.513167 6.280412 4.739081 2.495003 4.297512 42 H 6.247150 7.042435 4.523529 5.259556 4.309738 43 H 6.831108 5.625369 6.642816 8.316929 9.352784 44 H 7.182426 8.308148 3.712031 4.569604 6.816162 45 H 7.950290 6.657664 7.495677 9.291911 11.200528 46 H 5.623933 5.094963 4.210558 5.939486 9.435396 47 H 9.705709 8.494592 8.828949 10.721148 13.289285 48 H 7.925151 7.345322 6.299233 8.004438 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047872 0.000000 43 H 10.461533 7.598420 0.000000 44 H 5.549839 4.165655 9.358858 0.000000 45 H 11.635802 9.355431 2.296851 10.330799 0.000000 46 H 8.422875 7.817513 4.765025 7.319063 4.294303 47 H 13.173602 11.225946 4.717145 11.490062 2.455650 48 H 10.456954 10.002940 6.316357 8.896866 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197551802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776221648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2767 2520. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1349 251. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000438 -0.000003012 -0.000001968 2 9 0.000000314 -0.000002015 -0.000000349 3 9 -0.000000201 0.000001680 0.000000250 4 8 -0.000000202 0.000001387 0.000000556 5 7 0.000000082 -0.000000836 0.000002929 6 7 -0.000000168 -0.000000361 -0.000001354 7 7 0.000000079 0.000000578 0.000003194 8 7 0.000000398 -0.000000921 0.000004935 9 7 -0.000000268 0.000001765 -0.000000256 10 6 0.000000049 0.000000115 0.000000000 11 6 0.000000017 -0.000000302 -0.000001546 12 6 0.000000296 -0.000001345 0.000001274 13 6 -0.000000021 0.000000599 0.000000127 14 6 -0.000000183 0.000001015 -0.000002706 15 6 0.000000373 -0.000001013 -0.000001700 16 6 -0.000000008 -0.000000548 -0.000000065 17 6 -0.000000355 0.000002049 0.000000341 18 6 0.000000009 -0.000001294 -0.000001578 19 6 0.000000019 -0.000000187 -0.000000097 20 6 -0.000000384 0.000002442 0.000000491 21 6 -0.000000059 -0.000001170 0.000003582 22 6 0.000000388 -0.000002885 -0.000001656 23 6 -0.000000228 0.000001330 0.000000143 24 6 0.000000150 -0.000000665 -0.000001224 25 6 -0.000000126 0.000000536 0.000004892 26 6 0.000000369 -0.000001464 -0.000001580 27 6 -0.000000116 0.000000846 -0.000000775 28 6 0.000000083 -0.000000769 -0.000001538 29 6 0.000000033 0.000001387 -0.000000271 30 6 -0.000000080 0.000000617 -0.000000774 31 6 -0.000000428 0.000001147 -0.000000373 32 1 0.000000136 -0.000001209 -0.000001896 33 1 0.000000256 -0.000001259 0.000001389 34 1 0.000000330 -0.000002235 0.000000938 35 1 -0.000000328 0.000001887 -0.000002349 36 1 -0.000000267 0.000001504 -0.000002685 37 1 -0.000000144 0.000000622 -0.000003861 38 1 -0.000000232 0.000001567 0.000001666 39 1 -0.000000433 0.000002902 0.000000608 40 1 0.000000165 -0.000001065 -0.000000292 41 1 -0.000000535 0.000003614 0.000000699 42 1 0.000000484 -0.000002491 0.000003102 43 1 0.000000563 -0.000003759 -0.000001916 44 1 -0.000000125 0.000001341 0.000005644 45 1 0.000000353 -0.000002568 -0.000002107 46 1 -0.000000263 0.000001399 -0.000000343 47 1 0.000000176 -0.000001471 -0.000001651 48 1 -0.000000408 0.000002514 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000085 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= 7.64D-11 DEPred=-1.91D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.42668413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33053 0.66947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 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-3.13859 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.180226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707149 2.595524 2 9 0 -3.549898 -0.986213 1.770218 3 9 0 -6.992739 -0.953914 -1.394652 4 8 0 -0.814903 0.232450 -1.269233 5 7 0 -2.113584 2.018089 0.699634 6 7 0 1.554226 -1.055082 0.250589 7 7 0 -1.845277 2.724878 -0.422846 8 7 0 -3.653226 3.571448 0.626006 9 7 0 8.627930 0.999071 -1.668061 10 6 0 -1.513028 -0.224068 -0.137172 11 6 0 -0.879507 -1.583713 0.285873 12 6 0 -1.361774 0.816096 1.000567 13 6 0 -2.998514 -0.432740 -0.467572 14 6 0 -0.817899 -2.562579 -0.891168 15 6 0 0.487904 -1.412402 0.896646 16 6 0 -3.943213 -0.798698 0.489580 17 6 0 -3.470739 -0.253411 -1.767722 18 6 0 2.656779 -0.986634 1.076204 19 6 0 -5.286718 -0.979851 0.211909 20 6 0 -4.810259 -0.424969 -2.099520 21 6 0 -3.197479 2.528943 1.301320 22 6 0 2.414575 -1.304219 2.384057 23 6 0 -5.696310 -0.785240 -1.097835 24 6 0 3.951392 -0.574435 0.500177 25 6 0 -2.795494 3.643932 -0.420743 26 6 0 5.149805 -0.724940 1.208804 27 6 0 3.986506 -0.017513 -0.783952 28 6 0 6.354436 -0.319938 0.656941 29 6 0 5.185929 0.388976 -1.347026 30 6 0 6.375598 0.240374 -0.625617 31 6 0 7.621239 0.659751 -1.202514 32 1 0 -1.532494 -2.000840 1.057482 33 1 0 -0.306845 1.078882 1.099812 34 1 0 -1.726883 0.428213 1.950435 35 1 0 -0.157126 -2.177696 -1.668605 36 1 0 -1.813198 -2.713672 -1.315764 37 1 0 -0.436493 -3.528727 -0.552582 38 1 0 -1.008374 1.180219 -1.368720 39 1 0 -2.756872 0.021708 -2.534263 40 1 0 -5.984097 -1.260555 0.990698 41 1 0 -5.164528 -0.283352 -3.113201 42 1 0 -3.605909 2.119154 2.213676 43 1 0 3.099186 -1.311080 3.219131 44 1 0 -2.864361 4.390451 -1.198655 45 1 0 5.151021 -1.173117 2.196195 46 1 0 3.059587 0.094161 -1.333812 47 1 0 7.278064 -0.441155 1.211241 48 1 0 5.205115 0.821923 -2.340711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447080 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602050 4.266568 6.291966 0.000000 5 N 5.072432 3.497854 6.084816 2.958296 0.000000 6 N 2.560201 5.325983 8.704462 3.095217 4.806127 7 N 5.961639 4.635457 6.401116 2.826701 1.353329 8 N 7.156786 4.700231 5.976145 4.774611 2.188342 9 N 9.349083 12.808693 15.744656 9.482293 11.046470 10 C 3.851498 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113082 6.371218 2.391856 3.829768 12 C 3.662347 2.937443 6.370069 2.406595 1.449333 13 C 5.013329 2.370245 4.133392 2.419358 2.855177 14 C 3.921569 4.126951 6.400776 2.820484 5.019161 15 C 1.745602 4.153145 7.837108 3.015606 4.309853 16 C 5.232681 1.352736 3.588040 3.734034 3.365406 17 C 6.249067 3.613902 3.610314 2.745545 3.617931 18 C 2.534771 6.245358 9.960892 4.363463 5.650357 19 C 6.540181 2.333433 2.343548 4.864214 4.392527 20 C 7.397010 4.108330 2.353686 4.133333 4.590844 21 C 5.939821 3.563760 5.813996 4.190261 1.340830 22 C 1.715963 6.004404 10.143910 5.112476 5.863382 23 C 7.495024 3.587925 1.340626 4.989309 4.891367 24 C 3.982235 7.619181 11.113432 5.147761 6.598857 25 C 7.097451 5.177613 6.301234 4.034957 2.088925 26 C 4.707196 8.721713 12.420619 6.529549 7.780764 27 C 4.968477 8.016206 11.036014 4.832340 6.599683 28 C 6.081088 9.988951 13.518803 7.444105 8.784962 29 C 6.286960 9.376729 12.252574 6.003378 7.754078 30 C 6.760399 10.283969 13.443592 7.219252 8.773983 31 C 8.191658 11.676500 14.704053 8.447221 10.011496 32 H 2.776253 2.367991 6.076453 3.303956 4.076458 33 H 3.337273 3.902750 7.419959 2.566504 2.075226 34 H 3.340770 2.314403 6.389766 3.352057 2.059550 35 H 4.386961 4.975545 6.949697 2.530015 5.200087 36 H 4.788827 3.939991 5.470888 3.111012 5.151857 37 H 3.828895 4.642529 7.093877 3.847498 5.928563 38 H 5.213392 4.583199 6.353567 0.972417 2.490302 39 H 6.455416 4.491476 4.493676 2.327221 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080856 41 H 8.349692 5.191227 2.597194 4.752422 5.398389 42 H 5.817902 3.137371 5.825324 4.845618 2.128279 43 H 2.453023 6.812871 11.102320 6.152072 6.678639 44 H 8.044431 6.180023 6.756047 4.636187 3.129739 45 H 4.441317 8.713345 12.665431 7.041098 8.074527 46 H 4.896149 7.381565 10.106998 3.877495 5.882015 47 H 6.782588 10.856072 14.515833 8.491326 9.721763 48 H 7.107829 9.839682 12.362696 6.142976 8.014853 6 7 8 9 10 6 N 0.000000 7 N 5.128180 0.000000 8 N 6.975906 2.255094 0.000000 9 N 7.611705 10.687237 12.755652 0.000000 10 C 3.201404 2.981322 4.423667 10.328539 0.000000 11 C 2.490733 4.472018 5.863863 10.043903 1.558509 12 C 3.544972 2.429676 3.603195 10.341626 1.548958 13 C 4.650861 3.361920 4.202152 11.775630 1.536027 14 C 3.033667 5.406666 6.925835 10.124851 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546497 16 C 5.508601 4.201124 4.381882 12.881033 2.574649 17 C 5.474169 3.649798 4.515836 12.163735 2.547977 18 C 1.379111 6.024199 7.797111 6.865032 4.409203 19 C 6.841466 5.096219 4.853257 14.179839 3.864428 20 C 6.813716 4.639385 4.973788 13.520317 3.842252 21 C 6.043837 2.199906 1.323092 12.288126 3.533511 22 C 2.313861 6.500667 7.980043 7.767277 4.790552 23 C 7.379792 5.254235 5.111414 14.446203 4.328699 24 C 2.457585 6.733410 8.662240 5.389544 5.512609 25 C 6.438282 1.321959 1.355227 11.791764 4.084918 26 C 3.735687 7.968356 9.812847 4.831762 6.815854 27 C 2.839509 6.454518 8.557694 4.833002 5.541287 28 C 4.873149 8.813180 10.737650 3.509159 7.908021 29 C 4.222197 7.466486 9.599565 3.510363 6.834881 30 C 5.068685 8.590498 10.641424 2.595248 7.917367 31 C 6.469994 9.720471 11.787070 1.159870 9.238557 32 H 3.327668 4.962017 5.977798 10.939025 2.141144 33 H 2.956106 2.719294 4.199481 9.354020 2.163952 34 H 3.981873 3.304716 3.917248 10.983695 2.197568 35 H 2.805761 5.332636 7.109192 9.341791 2.828502 36 H 4.067423 5.511457 6.830733 11.087188 2.770796 37 H 3.275205 6.411636 7.883459 10.193577 3.500324 38 H 3.766385 1.995258 4.085602 9.642654 1.934789 39 H 5.244086 3.549115 4.836467 11.459461 2.711752 40 H 7.577354 5.917061 5.377194 15.022858 4.726188 41 H 7.553298 5.225408 5.578996 13.927130 4.711021 42 H 6.368396 3.227688 2.152230 12.883683 3.923943 43 H 3.356289 7.348515 8.726881 7.732299 5.806796 44 H 7.160869 2.101082 2.149991 11.991436 4.924087 45 H 4.090996 8.426264 10.123792 5.633806 7.124244 46 H 2.469250 5.639878 7.809883 5.651286 4.737301 47 H 5.836273 9.794353 11.659184 3.490956 8.896552 48 H 4.854582 7.550329 9.738146 3.492779 7.147245 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845169 4.491896 17 C 3.563908 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405033 5.888325 4.292731 2.217552 19 C 4.449003 4.387778 2.448857 4.867458 5.831142 20 C 4.741687 4.800295 2.438388 4.687049 6.166244 21 C 4.828878 2.528658 3.455449 6.032661 5.411101 22 C 3.915542 4.546492 6.180032 4.770688 2.436423 23 C 5.074820 5.075015 2.792774 5.196204 6.528077 24 C 4.939854 5.514862 7.018391 5.351140 3.585405 25 C 5.612360 3.474526 4.081993 6.530923 6.171121 26 C 6.159699 6.694685 8.324105 6.587890 4.722644 27 C 5.222604 5.699431 7.004500 5.437938 4.124360 28 C 7.352873 7.806955 9.420984 7.672580 5.972197 29 C 6.583872 6.968934 8.272471 6.705628 5.509126 30 C 7.536222 7.927348 9.399576 7.724860 6.301896 31 C 8.916900 9.250542 10.701067 9.038773 7.719117 32 H 1.093512 2.822679 2.633238 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181557 2.622861 34 H 2.745297 1.089039 2.864444 4.224428 3.066532 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715578 3.777946 3.753988 39 H 3.749005 3.882316 2.129819 3.624626 4.935218 40 H 5.163144 5.067391 3.424257 5.650335 6.474465 41 H 5.621926 5.709012 3.422468 5.387531 7.021654 42 H 4.986072 2.864565 3.751024 6.271498 5.564689 43 H 4.950589 5.417293 7.179499 5.814152 3.496140 44 H 6.467929 4.457618 4.880129 7.254460 7.021472 45 H 6.339179 6.913971 8.605739 6.862247 4.846726 46 H 4.577673 5.051628 6.142360 4.721133 3.722664 47 H 8.289011 8.733376 10.412806 8.629321 6.866481 48 H 7.050435 7.368052 8.507782 7.059230 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794998 0.000000 19 C 1.383807 2.782882 7.990381 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505458 4.151527 6.832444 4.226508 4.784597 22 C 6.653275 7.278626 1.367481 8.008330 8.548320 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897797 7.767526 1.475717 9.251494 9.140421 25 C 4.677917 4.178467 7.308232 5.290162 4.840819 26 C 9.121716 9.132132 2.510229 10.487125 10.499422 27 C 8.069237 7.525554 2.483456 9.376061 8.903921 28 C 10.310131 10.120153 3.780600 11.668333 11.500414 29 C 9.387488 8.690659 3.763103 10.676156 10.057462 30 C 10.430781 9.924645 4.269820 11.755850 11.302144 31 C 11.778235 11.143847 5.705174 13.088325 12.510931 32 H 2.753039 3.846047 4.310333 3.981408 4.815991 33 H 4.137737 4.473029 3.612475 5.461309 5.725211 34 H 2.924299 4.162971 4.688557 4.204466 5.161129 35 H 4.570979 3.833110 4.107391 5.593199 4.990930 36 H 3.385758 3.000766 5.355825 4.171961 3.851598 37 H 4.564673 4.627193 4.322443 5.532259 5.581770 38 H 3.997833 2.877106 4.909812 5.046634 4.191065 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405899 4.636687 7.082444 4.054137 5.150406 43 H 7.570229 8.315725 2.212041 8.914958 9.572490 44 H 5.562493 4.717731 8.035609 6.057859 5.271277 45 H 9.260552 9.533795 2.740511 10.626436 10.873822 46 H 7.291170 6.553949 2.671806 8.555907 7.924032 47 H 11.250141 11.155547 4.655326 12.615966 12.533513 48 H 9.712304 8.760999 4.630356 10.947182 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 4.794153 8.841910 0.000000 24 C 7.834485 2.538384 9.781423 0.000000 25 C 2.090525 7.713360 5.337673 8.010192 0.000000 26 C 8.959546 3.032864 11.088842 1.400356 9.212504 27 C 7.902053 3.763358 9.718274 1.400137 7.715803 28 C 9.988515 4.412963 12.186723 2.421562 10.029700 29 C 9.048466 4.946543 10.948242 2.421652 8.669248 30 C 10.029678 5.208993 12.124596 2.794298 9.784431 31 C 11.260894 6.620425 13.396122 4.229675 10.863923 32 H 4.832242 4.221900 4.843598 5.693701 5.970240 33 H 3.240224 3.838565 6.111541 4.607125 3.883934 34 H 2.645197 4.510103 5.149831 5.945701 4.135851 35 H 6.341660 4.878594 5.739971 4.914671 6.512258 36 H 6.020829 5.792176 4.341072 6.411277 6.495006 37 H 6.910526 4.658420 5.957323 5.393485 7.551775 38 H 3.706798 5.654411 5.090496 5.583088 3.187842 39 H 4.603483 7.258913 3.369687 7.386746 4.193920 40 H 4.714024 8.513581 2.161183 9.971225 6.017753 41 H 5.591626 9.418324 2.143918 9.810262 5.318385 42 H 1.080340 6.927824 4.875591 8.203920 3.149902 43 H 7.620484 1.079855 9.811904 2.943061 8.517516 44 H 3.134654 8.551740 5.900668 8.601780 1.080361 45 H 9.176247 2.746018 11.343089 2.161945 9.653985 46 H 7.212694 4.024184 8.803110 2.146125 6.907716 47 H 10.888829 5.076800 13.182739 3.404426 10.992173 48 H 9.315680 5.884813 11.089128 3.404744 8.698261 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146855 8.074003 7.525297 8.390100 33 H 5.748102 4.814926 6.820960 6.052566 6.952355 34 H 7.012034 6.349674 8.218307 7.659097 8.504206 35 H 6.209146 4.755911 7.159600 5.936283 7.043534 36 H 7.668892 6.417840 8.736806 7.656055 8.732644 37 H 6.493876 5.651998 7.607628 6.898636 7.785631 38 H 6.942365 5.169657 7.782336 6.244673 7.480545 39 H 8.779725 6.966941 9.660043 8.039435 9.332349 40 H 11.148912 10.203307 12.378835 11.530629 12.554972 41 H 11.191970 9.446560 12.120308 10.521567 11.816805 42 H 9.260732 8.437765 10.372129 9.642019 10.546178 43 H 2.930872 4.299457 4.259557 5.300422 5.284313 44 H 9.807647 8.156991 10.517472 8.991162 10.145361 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266250 3.314920 0.000000 34 H 9.868237 2.595274 1.778606 0.000000 35 H 8.292847 3.058508 4.276898 4.727827 0.000000 36 H 10.020051 2.493837 4.742107 4.532874 1.776047 37 H 9.104549 2.475473 4.896660 4.856704 1.774497 38 H 8.646892 4.034885 2.568281 3.478298 3.477090 39 H 10.482645 4.300051 4.508520 4.619376 3.513605 40 H 13.914127 4.513231 6.141341 4.679413 6.470443 41 H 12.962100 5.791031 6.572842 6.161505 5.545221 42 H 11.825780 4.755017 3.634100 2.541518 6.740114 43 H 6.624506 5.157611 4.669527 5.284475 5.936713 44 H 11.129508 6.907433 4.773922 5.187480 7.119729 45 H 4.583951 6.830166 6.005153 7.066132 6.642461 46 H 4.598457 5.585205 4.269082 5.814479 3.952298 47 H 2.675066 8.948865 7.736522 9.076964 8.160339 48 H 2.675715 8.056741 6.502686 8.162201 6.180863 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139676 4.681539 2.399559 0.000000 40 H 4.982742 6.188880 6.023458 4.948185 0.000000 41 H 4.513164 6.280410 4.739079 2.495003 4.297512 42 H 6.247157 7.042439 4.523533 5.259570 4.309744 43 H 6.831109 5.625372 6.642816 8.316927 9.352781 44 H 7.182425 8.308149 3.712034 4.569609 6.816149 45 H 7.950315 6.657702 7.495663 9.291911 11.200524 46 H 5.623903 5.094920 4.210588 5.939488 9.435402 47 H 9.705727 8.494620 8.828936 10.721146 13.289280 48 H 7.925128 7.345291 6.299253 8.004438 11.858898 41 42 43 44 45 41 H 0.000000 42 H 6.047889 0.000000 43 H 10.461531 7.598404 0.000000 44 H 5.549838 4.165655 9.358856 0.000000 45 H 11.635804 9.355382 2.296837 10.330762 0.000000 46 H 8.422874 7.817551 4.765035 7.319121 4.294303 47 H 13.173603 11.225904 4.717140 11.490030 2.455649 48 H 10.456953 10.002968 6.316365 8.896916 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627757 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198572073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777241987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3342 2933. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000446 -0.000003012 -0.000002019 2 9 0.000000293 -0.000001998 -0.000000437 3 9 -0.000000273 0.000001670 0.000000231 4 8 -0.000000228 0.000001455 0.000000487 5 7 0.000000185 -0.000000733 0.000002665 6 7 0.000000128 -0.000000306 -0.000001418 7 7 -0.000000069 0.000000425 0.000003752 8 7 0.000000035 -0.000000575 0.000004810 9 7 -0.000000100 0.000001808 -0.000000342 10 6 -0.000000049 0.000000163 0.000000158 11 6 0.000000037 -0.000000339 -0.000001559 12 6 0.000000137 -0.000001041 0.000001285 13 6 -0.000000115 0.000000532 0.000000119 14 6 -0.000000192 0.000000988 -0.000002686 15 6 -0.000000001 -0.000001111 -0.000001512 16 6 0.000000113 -0.000000530 -0.000000121 17 6 -0.000000280 0.000002049 0.000000464 18 6 0.000000278 -0.000001316 -0.000001399 19 6 0.000000049 -0.000000194 -0.000000076 20 6 -0.000000368 0.000002451 0.000000446 21 6 0.000000439 -0.000001652 0.000003560 22 6 0.000000398 -0.000002768 -0.000001881 23 6 -0.000000190 0.000001309 0.000000210 24 6 0.000000030 -0.000000668 -0.000001267 25 6 0.000000075 0.000000456 0.000004691 26 6 0.000000202 -0.000001524 -0.000001655 27 6 -0.000000101 0.000000852 -0.000000586 28 6 0.000000178 -0.000000846 -0.000001591 29 6 -0.000000067 0.000001485 -0.000000242 30 6 0.000000108 0.000000658 -0.000000830 31 6 -0.000000748 0.000001053 -0.000000220 32 1 0.000000167 -0.000001211 -0.000001924 33 1 0.000000197 -0.000001299 0.000001394 34 1 0.000000368 -0.000002241 0.000000883 35 1 -0.000000314 0.000001888 -0.000002367 36 1 -0.000000265 0.000001508 -0.000002682 37 1 -0.000000144 0.000000609 -0.000003856 38 1 -0.000000202 0.000001550 0.000001629 39 1 -0.000000442 0.000002917 0.000000611 40 1 0.000000157 -0.000001076 -0.000000292 41 1 -0.000000549 0.000003615 0.000000681 42 1 0.000000389 -0.000002506 0.000003185 43 1 0.000000538 -0.000003761 -0.000001949 44 1 -0.000000152 0.000001405 0.000005631 45 1 0.000000381 -0.000002683 -0.000002160 46 1 -0.000000238 0.000001518 -0.000000301 47 1 0.000000178 -0.000001592 -0.000001706 48 1 -0.000000421 0.000002619 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001553 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 0.000000096 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -4.14D-11 DEPred=-4.18D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.15153015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44586 0.55414 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 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.322286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707149 2.595527 2 9 0 -3.549898 -0.986210 1.770221 3 9 0 -6.992738 -0.953918 -1.394650 4 8 0 -0.814903 0.232447 -1.269233 5 7 0 -2.113583 2.018091 0.699628 6 7 0 1.554225 -1.055080 0.250592 7 7 0 -1.845274 2.724878 -0.422852 8 7 0 -3.653226 3.571449 0.625993 9 7 0 8.627928 0.999075 -1.668060 10 6 0 -1.513028 -0.224068 -0.137171 11 6 0 -0.879507 -1.583712 0.285877 12 6 0 -1.361773 0.816099 1.000565 13 6 0 -2.998514 -0.432741 -0.467571 14 6 0 -0.817900 -2.562582 -0.891162 15 6 0 0.487904 -1.412401 0.896649 16 6 0 -3.943213 -0.798698 0.489581 17 6 0 -3.470739 -0.253414 -1.767721 18 6 0 2.656779 -0.986634 1.076205 19 6 0 -5.286717 -0.979852 0.211911 20 6 0 -4.810259 -0.424974 -2.099519 21 6 0 -3.197480 2.528945 1.301310 22 6 0 2.414577 -1.304220 2.384059 23 6 0 -5.696310 -0.785243 -1.097833 24 6 0 3.951392 -0.574434 0.500178 25 6 0 -2.795491 3.643931 -0.420754 26 6 0 5.149808 -0.724963 1.208794 27 6 0 3.986502 -0.017488 -0.783941 28 6 0 6.354439 -0.319959 0.656932 29 6 0 5.185925 0.389002 -1.347014 30 6 0 6.375596 0.240377 -0.625616 31 6 0 7.621238 0.659754 -1.202513 32 1 0 -1.532494 -2.000837 1.057487 33 1 0 -0.306844 1.078884 1.099810 34 1 0 -1.726884 0.428218 1.950433 35 1 0 -0.157127 -2.177701 -1.668600 36 1 0 -1.813199 -2.713676 -1.315757 37 1 0 -0.436494 -3.528729 -0.552573 38 1 0 -1.008373 1.180216 -1.368723 39 1 0 -2.756872 0.021703 -2.534263 40 1 0 -5.984097 -1.260554 0.990700 41 1 0 -5.164528 -0.283359 -3.113201 42 1 0 -3.605912 2.119158 2.213666 43 1 0 3.099189 -1.311079 3.219132 44 1 0 -2.864356 4.390449 -1.198667 45 1 0 5.151027 -1.173160 2.196176 46 1 0 3.059580 0.094203 -1.333793 47 1 0 7.278069 -0.441195 1.211223 48 1 0 5.205107 0.821968 -2.340691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602052 4.266568 6.291966 0.000000 5 N 5.072437 3.497855 6.084816 2.958295 0.000000 6 N 2.560201 5.325982 8.704461 3.095216 4.806125 7 N 5.961643 4.635459 6.401119 2.826701 1.353329 8 N 7.156791 4.700232 5.976143 4.774609 2.188342 9 N 9.349082 12.808691 15.744655 9.482291 11.046466 10 C 3.851500 2.892722 5.669317 1.406182 2.467424 11 C 2.835113 3.113081 6.371217 2.391856 3.829768 12 C 3.662351 2.937443 6.370069 2.406595 1.449333 13 C 5.013331 2.370245 4.133392 2.419359 2.855177 14 C 3.921567 4.126950 6.400775 2.820485 5.019161 15 C 1.745602 4.153144 7.837108 3.015606 4.309853 16 C 5.232683 1.352736 3.588040 3.734034 3.365407 17 C 6.249068 3.613902 3.610314 2.745545 3.617930 18 C 2.534770 6.245357 9.960892 4.363463 5.650357 19 C 6.540182 2.333433 2.343548 4.864214 4.392528 20 C 7.397011 4.108330 2.353686 4.133334 4.590844 21 C 5.939826 3.563760 5.813994 4.190259 1.340830 22 C 1.715963 6.004405 10.143910 5.112477 5.863385 23 C 7.495025 3.587925 1.340626 4.989309 4.891367 24 C 3.982235 7.619181 11.113432 5.147761 6.598855 25 C 7.097456 5.177615 6.301236 4.034956 2.088925 26 C 4.707196 8.721716 12.420619 6.529550 7.780774 27 C 4.968476 8.016201 11.036013 4.832335 6.599667 28 C 6.081088 9.988953 13.518802 7.444106 8.784970 29 C 6.286959 9.376724 12.252573 6.003373 7.754063 30 C 6.760398 10.283967 13.443590 7.219251 8.773979 31 C 8.191656 11.676498 14.704052 8.447219 10.011491 32 H 2.776253 2.367989 6.076453 3.303956 4.076458 33 H 3.337276 3.902750 7.419959 2.566505 2.075226 34 H 3.340775 2.314403 6.389766 3.352057 2.059551 35 H 4.386959 4.975544 6.949696 2.530015 5.200087 36 H 4.788825 3.939990 5.470887 3.111012 5.151857 37 H 3.828891 4.642527 7.093876 3.847498 5.928562 38 H 5.213394 4.583199 6.353568 0.972417 2.490301 39 H 6.455417 4.491476 4.493676 2.327221 3.854535 40 H 6.946829 2.570650 2.607926 5.835831 5.080857 41 H 8.349693 5.191227 2.597194 4.752422 5.398388 42 H 5.817909 3.137370 5.825319 4.845616 2.128279 43 H 2.453023 6.812873 11.102321 6.152073 6.678643 44 H 8.044435 6.180026 6.756050 4.636186 3.129739 45 H 4.441318 8.713350 12.665430 7.041101 8.074546 46 H 4.896147 7.381557 10.106995 3.877486 5.881986 47 H 6.782589 10.856076 14.515833 8.491328 9.721777 48 H 7.107828 9.839675 12.362694 6.142970 8.014829 6 7 8 9 10 6 N 0.000000 7 N 5.128177 0.000000 8 N 6.975904 2.255094 0.000000 9 N 7.611705 10.687230 12.755647 0.000000 10 C 3.201403 2.981322 4.423666 10.328537 0.000000 11 C 2.490733 4.472019 5.863862 10.043903 1.558509 12 C 3.544971 2.429676 3.603195 10.341623 1.548958 13 C 4.650860 3.361922 4.202150 11.775629 1.536026 14 C 3.033668 5.406666 6.925833 10.124853 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546497 16 C 5.508600 4.201127 4.381881 12.881032 2.574649 17 C 5.474169 3.649799 4.515833 12.163734 2.547977 18 C 1.379111 6.024198 7.797112 6.865031 4.409203 19 C 6.841465 5.096222 4.853256 14.179838 3.864428 20 C 6.813715 4.639387 4.973785 13.520316 3.842252 21 C 6.043836 2.199906 1.323092 12.288122 3.533510 22 C 2.313862 6.500669 7.980048 7.767275 4.790553 23 C 7.379791 5.254238 5.111412 14.446201 4.328699 24 C 2.457585 6.733407 8.662239 5.389543 5.512608 25 C 6.438279 1.321959 1.355227 11.791757 4.084917 26 C 3.735685 7.968365 9.812859 4.831761 6.815856 27 C 2.839512 6.454499 8.557676 4.833001 5.541283 28 C 4.873147 8.813186 10.737661 3.509158 7.908023 29 C 4.222199 7.466468 9.599547 3.510363 6.834877 30 C 5.068685 8.590492 10.641421 2.595248 7.917366 31 C 6.469993 9.720465 11.787066 1.159870 9.238555 32 H 3.327668 4.962017 5.977797 10.939025 2.141144 33 H 2.956105 2.719294 4.199482 9.354017 2.163952 34 H 3.981873 3.304716 3.917249 10.983693 2.197568 35 H 2.805762 5.332636 7.109191 9.341793 2.828502 36 H 4.067423 5.511458 6.830731 11.087189 2.770796 37 H 3.275206 6.411637 7.883458 10.193580 3.500324 38 H 3.766383 1.995258 4.085600 9.642651 1.934789 39 H 5.244085 3.549116 4.836462 11.459460 2.711752 40 H 7.577353 5.917064 5.377194 15.022856 4.726188 41 H 7.553297 5.225410 5.578991 13.927129 4.711021 42 H 6.368396 3.227688 2.152230 12.883680 3.923941 43 H 3.356289 7.348517 8.726887 7.732297 5.806798 44 H 7.160866 2.101082 2.149991 11.991428 4.924087 45 H 4.090993 8.426281 10.123816 5.633806 7.124248 46 H 2.469255 5.639845 7.809850 5.651286 4.737292 47 H 5.836271 9.794366 11.659203 3.490955 8.896555 48 H 4.854585 7.550301 9.738117 3.492779 7.147239 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845168 4.491896 17 C 3.563908 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405034 5.888325 4.292731 2.217552 19 C 4.449002 4.387778 2.448857 4.867456 5.831142 20 C 4.741687 4.800295 2.438388 4.687048 6.166244 21 C 4.828877 2.528658 3.455447 6.032660 5.411101 22 C 3.915542 4.546496 6.180033 4.770686 2.436423 23 C 5.074820 5.075015 2.792774 5.196203 6.528076 24 C 4.939853 5.514861 7.018391 5.351141 3.585405 25 C 5.612359 3.474526 4.081993 6.530923 6.171120 26 C 6.159697 6.694693 8.324106 6.587883 4.722643 27 C 5.222606 5.699419 7.004497 5.437948 4.124361 28 C 7.352872 7.806961 9.420984 7.672574 5.972196 29 C 6.583874 6.968923 8.272468 6.705637 5.509127 30 C 7.536222 7.927346 9.399575 7.724862 6.301896 31 C 8.916900 9.250540 10.701066 9.038774 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181557 2.622862 34 H 2.745298 1.089039 2.864444 4.224428 3.066533 35 H 2.166711 4.187894 3.544127 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777947 3.753987 39 H 3.749006 3.882316 2.129819 3.624627 4.935219 40 H 5.163143 5.067392 3.424257 5.650334 6.474465 41 H 5.621926 5.709012 3.422468 5.387531 7.021654 42 H 4.986071 2.864565 3.751020 6.271495 5.564690 43 H 4.950589 5.417297 7.179501 5.814151 3.496141 44 H 6.467929 4.457618 4.880129 7.254459 7.021472 45 H 6.339174 6.913986 8.605741 6.862233 4.846723 46 H 4.577678 5.051606 6.142354 4.721152 3.722667 47 H 8.289008 8.733387 10.412808 8.629312 6.866480 48 H 7.050439 7.368035 8.507777 7.059244 6.142051 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794998 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151523 6.832446 4.226506 4.784593 22 C 6.653276 7.278627 1.367481 8.008331 8.548321 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897796 7.767525 1.475717 9.251493 9.140421 25 C 4.677919 4.178466 7.308232 5.290164 4.840819 26 C 9.121717 9.132132 2.510228 10.487126 10.499422 27 C 8.069233 7.525552 2.483456 9.376058 8.903920 28 C 10.310132 10.120153 3.780600 11.668334 11.500414 29 C 9.387484 8.690657 3.763103 10.676153 10.057460 30 C 10.430779 9.924644 4.269819 11.755848 11.302143 31 C 11.778233 11.143845 5.705173 13.088323 12.510930 32 H 2.753038 3.846048 4.310333 3.981407 4.815991 33 H 4.137737 4.473029 3.612476 5.461309 5.725211 34 H 2.924299 4.162971 4.688558 4.204466 5.161129 35 H 4.570978 3.833110 4.107391 5.593198 4.990930 36 H 3.385756 3.000766 5.355824 4.171960 3.851598 37 H 4.564672 4.627193 4.322442 5.532258 5.581770 38 H 3.997834 2.877106 4.909811 5.046635 4.191066 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405895 4.636681 7.082447 4.054133 5.150400 43 H 7.570231 8.315726 2.212041 8.914959 9.572491 44 H 5.562495 4.717731 8.035608 6.057862 5.271277 45 H 9.260555 9.533796 2.740511 10.626437 10.873821 46 H 7.291163 6.553945 2.671806 8.555903 7.924029 47 H 11.250144 11.155548 4.655326 12.615967 12.533513 48 H 9.712299 8.760996 4.630356 10.947178 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834485 2.538384 9.781422 0.000000 25 C 2.090525 7.713363 5.337674 8.010190 0.000000 26 C 8.959559 3.032866 11.088842 1.400356 9.212515 27 C 7.902037 3.763356 9.718272 1.400137 7.715784 28 C 9.988525 4.412964 12.186723 2.421562 10.029708 29 C 9.048451 4.946542 10.948240 2.421652 8.669228 30 C 10.029675 5.208992 12.124595 2.794297 9.784426 31 C 11.260891 6.620423 13.396120 4.229674 10.863917 32 H 4.832241 4.221900 4.843597 5.693701 5.970240 33 H 3.240225 3.838569 6.111542 4.607124 3.883934 34 H 2.645198 4.510107 5.149831 5.945702 4.135851 35 H 6.341659 4.878593 5.739971 4.914671 6.512257 36 H 6.020826 5.792175 4.341071 6.411278 6.495005 37 H 6.910524 4.658418 5.957322 5.393486 7.551774 38 H 3.706796 5.654412 5.090496 5.583087 3.187840 39 H 4.603479 7.258914 3.369687 7.386746 4.193918 40 H 4.714023 8.513582 2.161183 9.971224 6.017755 41 H 5.591622 9.418325 2.143918 9.810261 5.318384 42 H 1.080340 6.927830 4.875586 8.203921 3.149902 43 H 7.620490 1.079855 9.811905 2.943060 8.517519 44 H 3.134654 8.551743 5.900670 8.601777 1.080361 45 H 9.176270 2.746022 11.343089 2.161945 9.654006 46 H 7.212665 4.024181 8.803107 2.146125 6.907681 47 H 10.888847 5.076801 13.182739 3.404426 10.992189 48 H 9.315655 5.884810 11.089126 3.404743 8.698230 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804698 6.146857 8.074002 7.525298 8.390100 33 H 5.748112 4.814912 6.820967 6.052553 6.952352 34 H 7.012043 6.349664 8.218314 7.659088 8.504205 35 H 6.209139 4.755923 7.159594 5.936294 7.043535 36 H 7.668885 6.417849 8.736800 7.656064 8.732645 37 H 6.493866 5.652012 7.607620 6.898648 7.785633 38 H 6.942370 5.169646 7.782339 6.244663 7.480542 39 H 8.779725 6.966940 9.660043 8.039433 9.332348 40 H 11.148913 10.203304 12.378836 11.530626 12.554971 41 H 11.191970 9.446560 12.120307 10.521566 11.816804 42 H 9.260746 8.437751 10.372140 9.642006 10.546177 43 H 2.930875 4.299453 4.259559 5.300418 5.284311 44 H 9.807657 8.156970 10.517479 8.991141 10.145354 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266247 3.314920 0.000000 34 H 9.868235 2.595274 1.778606 0.000000 35 H 8.292849 3.058508 4.276898 4.727828 0.000000 36 H 10.020052 2.493837 4.742107 4.532874 1.776047 37 H 9.104552 2.475473 4.896660 4.856704 1.774497 38 H 8.646889 4.034885 2.568281 3.478298 3.477090 39 H 10.482644 4.300051 4.508520 4.619376 3.513606 40 H 13.914126 4.513230 6.141341 4.679412 6.470442 41 H 12.962098 5.791031 6.572842 6.161504 5.545221 42 H 11.825778 4.755015 3.634101 2.541519 6.740112 43 H 6.624504 5.157612 4.669530 5.284480 5.936711 44 H 11.129500 6.907433 4.773921 5.187480 7.119728 45 H 4.583951 6.830162 6.005171 7.066148 6.642446 46 H 4.598457 5.585209 4.269055 5.814460 3.952322 47 H 2.675065 8.948863 7.736534 9.076976 8.160329 48 H 2.675715 8.056744 6.502666 8.162186 6.180880 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139677 4.681540 2.399559 0.000000 40 H 4.982740 6.188878 6.023459 4.948185 0.000000 41 H 4.513165 6.280410 4.739080 2.495003 4.297512 42 H 6.247154 7.042437 4.523531 5.259565 4.309741 43 H 6.831108 5.625370 6.642818 8.316928 9.352782 44 H 7.182425 8.308148 3.712033 4.569607 6.816153 45 H 7.950302 6.657681 7.495671 9.291911 11.200526 46 H 5.623920 5.094946 4.210568 5.939486 9.435397 47 H 9.705717 8.494606 8.828942 10.721146 13.289282 48 H 7.925143 7.345311 6.299238 8.004436 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047882 0.000000 43 H 10.461532 7.598412 0.000000 44 H 5.549838 4.165655 9.358859 0.000000 45 H 11.635802 9.355406 2.296845 10.330782 0.000000 46 H 8.422873 7.817524 4.765029 7.319085 4.294303 47 H 13.173602 11.225923 4.717143 11.490046 2.455649 48 H 10.456952 10.002946 6.316361 8.896882 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199516568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778186409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 182. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000418 -0.000003018 -0.000001987 2 9 0.000000304 -0.000002004 -0.000000388 3 9 -0.000000259 0.000001680 0.000000236 4 8 -0.000000231 0.000001427 0.000000499 5 7 0.000000128 -0.000000825 0.000002913 6 7 -0.000000067 -0.000000353 -0.000001330 7 7 0.000000026 0.000000534 0.000003335 8 7 0.000000277 -0.000000778 0.000004854 9 7 -0.000000278 0.000001754 -0.000000259 10 6 0.000000032 0.000000118 0.000000090 11 6 0.000000038 -0.000000342 -0.000001525 12 6 0.000000244 -0.000001259 0.000001262 13 6 -0.000000067 0.000000564 0.000000140 14 6 -0.000000190 0.000001002 -0.000002686 15 6 0.000000254 -0.000001026 -0.000001666 16 6 0.000000067 -0.000000543 -0.000000099 17 6 -0.000000344 0.000002054 0.000000375 18 6 0.000000110 -0.000001286 -0.000001542 19 6 -0.000000017 -0.000000183 -0.000000125 20 6 -0.000000372 0.000002442 0.000000474 21 6 0.000000127 -0.000001314 0.000003551 22 6 0.000000413 -0.000002821 -0.000001749 23 6 -0.000000166 0.000001315 0.000000211 24 6 0.000000108 -0.000000671 -0.000001238 25 6 -0.000000090 0.000000507 0.000004865 26 6 0.000000276 -0.000001453 -0.000001577 27 6 -0.000000150 0.000000795 -0.000000703 28 6 0.000000088 -0.000000834 -0.000001378 29 6 -0.000000173 0.000001395 -0.000000349 30 6 -0.000000075 0.000000604 -0.000000757 31 6 -0.000000206 0.000001233 -0.000000469 32 1 0.000000157 -0.000001217 -0.000001918 33 1 0.000000219 -0.000001260 0.000001391 34 1 0.000000343 -0.000002230 0.000000910 35 1 -0.000000324 0.000001884 -0.000002353 36 1 -0.000000272 0.000001505 -0.000002688 37 1 -0.000000147 0.000000613 -0.000003864 38 1 -0.000000206 0.000001575 0.000001637 39 1 -0.000000427 0.000002912 0.000000618 40 1 0.000000169 -0.000001071 -0.000000286 41 1 -0.000000542 0.000003615 0.000000692 42 1 0.000000446 -0.000002508 0.000003154 43 1 0.000000564 -0.000003765 -0.000001931 44 1 -0.000000124 0.000001366 0.000005642 45 1 0.000000356 -0.000002586 -0.000002123 46 1 -0.000000231 0.000001414 -0.000000327 47 1 0.000000196 -0.000001492 -0.000001652 48 1 -0.000000404 0.000002535 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000060 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= 2.96D-11 DEPred=-3.32D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.80327776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60645 0.39355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 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2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 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0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07434 0.00000 -0.00000 0.00000 -0.00000 2.07434 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 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0.00000 -0.75446 D7 1.35950 -0.00000 -0.00000 0.00000 0.00000 1.35950 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02913 D11 1.05638 0.00000 0.00000 0.00000 0.00000 1.05638 D12 3.12031 -0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D14 -2.22667 0.00000 0.00000 0.00000 0.00000 -2.22667 D15 -0.16274 0.00000 0.00000 0.00000 0.00000 -0.16274 D16 -0.01651 -0.00000 0.00000 -0.00000 0.00000 -0.01651 D17 3.13111 0.00000 -0.00000 -0.00000 -0.00000 3.13111 D18 -3.02844 -0.00000 -0.00000 -0.00000 -0.00000 -3.02844 D19 0.11917 -0.00000 -0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00000 -0.00000 -3.13914 D22 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D23 -3.12648 0.00000 -0.00000 0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 0.00000 -0.00000 0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 -0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25403 0.00000 0.00000 0.00000 0.00000 1.25403 D32 -2.98332 -0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81661 0.00000 0.00000 0.00000 0.00000 -0.81661 D35 1.22922 -0.00000 0.00000 0.00000 0.00000 1.22923 D36 1.17953 -0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 -0.00000 0.00000 1.23226 D40 -0.85181 -0.00000 0.00000 -0.00000 0.00000 -0.85181 D41 -2.95878 0.00000 0.00000 -0.00000 0.00000 -2.95878 D42 -2.99638 -0.00000 0.00000 -0.00000 0.00000 -2.99638 D43 1.20274 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0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D86 -3.12315 -0.00000 -0.00000 0.00000 -0.00000 -3.12315 D87 3.13048 0.00000 0.00000 -0.00000 0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92746 -0.00000 -0.00001 -0.00000 -0.00001 -2.92747 D90 0.21582 -0.00000 -0.00001 -0.00000 -0.00001 0.21581 D91 0.22907 -0.00000 -0.00001 -0.00000 -0.00001 0.22906 D92 -2.91084 -0.00000 -0.00001 0.00000 -0.00001 -2.91085 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.551857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707151 2.595526 2 9 0 -3.549898 -0.986211 1.770220 3 9 0 -6.992739 -0.953916 -1.394650 4 8 0 -0.814903 0.232447 -1.269234 5 7 0 -2.113583 2.018090 0.699629 6 7 0 1.554225 -1.055081 0.250591 7 7 0 -1.845274 2.724877 -0.422850 8 7 0 -3.653224 3.571449 0.625997 9 7 0 8.627928 0.999076 -1.668060 10 6 0 -1.513028 -0.224069 -0.137172 11 6 0 -0.879507 -1.583713 0.285875 12 6 0 -1.361773 0.816097 1.000565 13 6 0 -2.998514 -0.432741 -0.467571 14 6 0 -0.817900 -2.562582 -0.891164 15 6 0 0.487904 -1.412403 0.896648 16 6 0 -3.943213 -0.798698 0.489581 17 6 0 -3.470740 -0.253413 -1.767721 18 6 0 2.656778 -0.986634 1.076204 19 6 0 -5.286717 -0.979851 0.211911 20 6 0 -4.810259 -0.424972 -2.099519 21 6 0 -3.197479 2.528945 1.301313 22 6 0 2.414576 -1.304221 2.384058 23 6 0 -5.696310 -0.785241 -1.097833 24 6 0 3.951392 -0.574434 0.500178 25 6 0 -2.795491 3.643931 -0.420750 26 6 0 5.149807 -0.724954 1.208798 27 6 0 3.986503 -0.017497 -0.783945 28 6 0 6.354437 -0.319950 0.656936 29 6 0 5.185926 0.388993 -1.347018 30 6 0 6.375596 0.240377 -0.625616 31 6 0 7.621237 0.659755 -1.202512 32 1 0 -1.532494 -2.000839 1.057485 33 1 0 -0.306844 1.078883 1.099810 34 1 0 -1.726883 0.428216 1.950433 35 1 0 -0.157127 -2.177701 -1.668602 36 1 0 -1.813199 -2.713675 -1.315760 37 1 0 -0.436495 -3.528729 -0.552577 38 1 0 -1.008373 1.180216 -1.368723 39 1 0 -2.756872 0.021705 -2.534263 40 1 0 -5.984097 -1.260553 0.990700 41 1 0 -5.164529 -0.283355 -3.113200 42 1 0 -3.605909 2.119158 2.213670 43 1 0 3.099188 -1.311081 3.219131 44 1 0 -2.864357 4.390450 -1.198663 45 1 0 5.151024 -1.173143 2.196183 46 1 0 3.059582 0.094187 -1.333800 47 1 0 7.278067 -0.441179 1.211230 48 1 0 5.205109 0.821952 -2.340698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602052 4.266568 6.291966 0.000000 5 N 5.072436 3.497855 6.084816 2.958296 0.000000 6 N 2.560201 5.325982 8.704461 3.095216 4.806125 7 N 5.961642 4.635458 6.401117 2.826701 1.353329 8 N 7.156790 4.700233 5.976144 4.774610 2.188342 9 N 9.349082 12.808691 15.744655 9.482291 11.046465 10 C 3.851499 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113081 6.371217 2.391856 3.829768 12 C 3.662350 2.937443 6.370069 2.406595 1.449334 13 C 5.013330 2.370245 4.133392 2.419358 2.855177 14 C 3.921568 4.126950 6.400776 2.820484 5.019161 15 C 1.745602 4.153144 7.837108 3.015606 4.309853 16 C 5.232682 1.352736 3.588040 3.734034 3.365406 17 C 6.249068 3.613902 3.610314 2.745545 3.617930 18 C 2.534771 6.245357 9.960892 4.363463 5.650356 19 C 6.540181 2.333433 2.343548 4.864214 4.392528 20 C 7.397011 4.108330 2.353686 4.133333 4.590844 21 C 5.939825 3.563761 5.813994 4.190260 1.340830 22 C 1.715963 6.004404 10.143910 5.112477 5.863384 23 C 7.495025 3.587925 1.340626 4.989309 4.891367 24 C 3.982235 7.619180 11.113432 5.147761 6.598855 25 C 7.097455 5.177615 6.301235 4.034957 2.088925 26 C 4.707196 8.721714 12.420619 6.529550 7.780769 27 C 4.968476 8.016203 11.036014 4.832337 6.599671 28 C 6.081088 9.988952 13.518803 7.444106 8.784966 29 C 6.286959 9.376725 12.252573 6.003375 7.754067 30 C 6.760398 10.283967 13.443591 7.219251 8.773979 31 C 8.191657 11.676498 14.704052 8.447219 10.011491 32 H 2.776253 2.367990 6.076453 3.303956 4.076458 33 H 3.337276 3.902750 7.419959 2.566505 2.075226 34 H 3.340773 2.314403 6.389766 3.352057 2.059551 35 H 4.386960 4.975544 6.949697 2.530015 5.200087 36 H 4.788826 3.939990 5.470888 3.111012 5.151857 37 H 3.828892 4.642527 7.093877 3.847498 5.928563 38 H 5.213394 4.583199 6.353568 0.972417 2.490302 39 H 6.455417 4.491476 4.493676 2.327221 3.854535 40 H 6.946828 2.570650 2.607926 5.835831 5.080857 41 H 8.349693 5.191227 2.597194 4.752422 5.398388 42 H 5.817907 3.137371 5.825321 4.845617 2.128279 43 H 2.453023 6.812872 11.102321 6.152073 6.678641 44 H 8.044434 6.180025 6.756048 4.636186 3.129739 45 H 4.441317 8.713348 12.665430 7.041100 8.074538 46 H 4.896148 7.381559 10.106996 3.877489 5.881996 47 H 6.782589 10.856074 14.515833 8.491327 9.721771 48 H 7.107828 9.839677 12.362694 6.142972 8.014836 6 7 8 9 10 6 N 0.000000 7 N 5.128177 0.000000 8 N 6.975904 2.255094 0.000000 9 N 7.611705 10.687231 12.755646 0.000000 10 C 3.201403 2.981322 4.423666 10.328537 0.000000 11 C 2.490733 4.472018 5.863863 10.043903 1.558509 12 C 3.544971 2.429676 3.603195 10.341623 1.548958 13 C 4.650860 3.361921 4.202151 11.775629 1.536027 14 C 3.033668 5.406666 6.925834 10.124853 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546497 16 C 5.508600 4.201126 4.381882 12.881032 2.574649 17 C 5.474169 3.649798 4.515834 12.163734 2.547977 18 C 1.379111 6.024198 7.797111 6.865032 4.409203 19 C 6.841466 5.096221 4.853257 14.179838 3.864428 20 C 6.813715 4.639386 4.973786 13.520316 3.842252 21 C 6.043836 2.199906 1.323092 12.288121 3.533511 22 C 2.313862 6.500668 7.980046 7.767276 4.790553 23 C 7.379791 5.254237 5.111412 14.446201 4.328699 24 C 2.457585 6.733407 8.662238 5.389543 5.512608 25 C 6.438280 1.321959 1.355227 11.791757 4.084918 26 C 3.735686 7.968360 9.812853 4.831761 6.815855 27 C 2.839511 6.454505 8.557681 4.833001 5.541284 28 C 4.873148 8.813182 10.737655 3.509158 7.908022 29 C 4.222198 7.466473 9.599552 3.510363 6.834878 30 C 5.068685 8.590493 10.641420 2.595248 7.917366 31 C 6.469993 9.720465 11.787065 1.159870 9.238555 32 H 3.327668 4.962017 5.977798 10.939025 2.141144 33 H 2.956105 2.719294 4.199482 9.354016 2.163952 34 H 3.981872 3.304716 3.917249 10.983692 2.197568 35 H 2.805762 5.332636 7.109192 9.341793 2.828502 36 H 4.067423 5.511458 6.830732 11.087189 2.770796 37 H 3.275207 6.411637 7.883459 10.193580 3.500324 38 H 3.766383 1.995258 4.085601 9.642651 1.934789 39 H 5.244086 3.549115 4.836463 11.459460 2.711752 40 H 7.577353 5.917063 5.377195 15.022856 4.726188 41 H 7.553298 5.225409 5.578992 13.927129 4.711021 42 H 6.368395 3.227688 2.152230 12.883679 3.923942 43 H 3.356289 7.348516 8.726884 7.732298 5.806798 44 H 7.160866 2.101082 2.149991 11.991428 4.924087 45 H 4.090994 8.426274 10.123805 5.633806 7.124246 46 H 2.469253 5.639856 7.809861 5.651286 4.737295 47 H 5.836272 9.794359 11.659194 3.490955 8.896554 48 H 4.854584 7.550309 9.738126 3.492779 7.147241 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169233 3.087475 1.393743 3.845168 4.491896 17 C 3.563908 3.640742 1.394828 3.624661 4.910497 18 C 3.672389 4.405033 5.888325 4.292731 2.217552 19 C 4.449003 4.387778 2.448857 4.867457 5.831142 20 C 4.741687 4.800295 2.438388 4.687049 6.166244 21 C 4.828878 2.528658 3.455448 6.032660 5.411101 22 C 3.915542 4.546494 6.180033 4.770687 2.436423 23 C 5.074820 5.075014 2.792774 5.196204 6.528077 24 C 4.939854 5.514860 7.018391 5.351141 3.585405 25 C 5.612360 3.474526 4.081993 6.530923 6.171120 26 C 6.159698 6.694690 8.324106 6.587886 4.722644 27 C 5.222605 5.699422 7.004498 5.437945 4.124361 28 C 7.352873 7.806958 9.420984 7.672577 5.972197 29 C 6.583873 6.968926 8.272469 6.705634 5.509127 30 C 7.536222 7.927345 9.399575 7.724862 6.301896 31 C 8.916900 9.250539 10.701066 9.038774 7.719117 32 H 1.093512 2.822679 2.633238 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181557 2.622861 34 H 2.745298 1.089039 2.864444 4.224428 3.066532 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223912 2.423015 2.715578 3.777946 3.753987 39 H 3.749006 3.882315 2.129819 3.624627 4.935219 40 H 5.163143 5.067391 3.424257 5.650334 6.474465 41 H 5.621926 5.709012 3.422468 5.387532 7.021654 42 H 4.986072 2.864565 3.751022 6.271497 5.564689 43 H 4.950589 5.417296 7.179500 5.814152 3.496140 44 H 6.467929 4.457618 4.880129 7.254460 7.021472 45 H 6.339176 6.913979 8.605740 6.862238 4.846724 46 H 4.577676 5.051613 6.142356 4.721146 3.722666 47 H 8.289009 8.733381 10.412807 8.629316 6.866480 48 H 7.050437 7.368040 8.507779 7.059239 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794998 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505458 4.151525 6.832444 4.226507 4.784594 22 C 6.653275 7.278627 1.367481 8.008330 8.548320 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897796 7.767526 1.475717 9.251493 9.140421 25 C 4.677919 4.178466 7.308232 5.290164 4.840819 26 C 9.121716 9.132132 2.510229 10.487125 10.499422 27 C 8.069234 7.525553 2.483456 9.376059 8.903921 28 C 10.310131 10.120153 3.780600 11.668333 11.500414 29 C 9.387485 8.690658 3.763103 10.676154 10.057461 30 C 10.430779 9.924644 4.269819 11.755848 11.302144 31 C 11.778233 11.143846 5.705173 13.088323 12.510930 32 H 2.753038 3.846048 4.310333 3.981407 4.815992 33 H 4.137737 4.473029 3.612475 5.461309 5.725211 34 H 2.924299 4.162971 4.688557 4.204466 5.161129 35 H 4.570979 3.833111 4.107391 5.593199 4.990931 36 H 3.385757 3.000767 5.355825 4.171961 3.851599 37 H 4.564672 4.627193 4.322443 5.532258 5.581770 38 H 3.997834 2.877106 4.909811 5.046635 4.191065 39 H 3.350238 1.082997 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163362 8.900481 3.399471 1.083103 42 H 3.405897 4.636683 7.082445 4.054135 5.150402 43 H 7.570230 8.315726 2.212041 8.914959 9.572491 44 H 5.562495 4.717731 8.035607 6.057861 5.271277 45 H 9.260553 9.533796 2.740511 10.626437 10.873821 46 H 7.291165 6.553947 2.671806 8.555904 7.924030 47 H 11.250142 11.155548 4.655326 12.615966 12.533513 48 H 9.712300 8.760997 4.630356 10.947179 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 4.794151 8.841910 0.000000 24 C 7.834483 2.538384 9.781423 0.000000 25 C 2.090525 7.713362 5.337674 8.010190 0.000000 26 C 8.959553 3.032865 11.088842 1.400356 9.212510 27 C 7.902042 3.763357 9.718273 1.400137 7.715790 28 C 9.988520 4.412964 12.186723 2.421562 10.029703 29 C 9.048455 4.946542 10.948241 2.421652 8.669234 30 C 10.029674 5.208992 12.124595 2.794297 9.784426 31 C 11.260890 6.620424 13.396120 4.229674 10.863917 32 H 4.832242 4.221900 4.843597 5.693701 5.970240 33 H 3.240224 3.838567 6.111541 4.607124 3.883934 34 H 2.645198 4.510105 5.149831 5.945701 4.135851 35 H 6.341660 4.878593 5.739972 4.914671 6.512257 36 H 6.020828 5.792175 4.341072 6.411278 6.495006 37 H 6.910525 4.658419 5.957323 5.393487 7.551775 38 H 3.706797 5.654412 5.090496 5.583087 3.187841 39 H 4.603481 7.258914 3.369687 7.386746 4.193918 40 H 4.714024 8.513581 2.161183 9.971224 6.017755 41 H 5.591623 9.418325 2.143918 9.810262 5.318384 42 H 1.080340 6.927827 4.875588 8.203919 3.149902 43 H 7.620488 1.079855 9.811904 2.943061 8.517518 44 H 3.134654 8.551742 5.900669 8.601777 1.080361 45 H 9.176260 2.746020 11.343089 2.161945 9.653997 46 H 7.212675 4.024182 8.803108 2.146125 6.907693 47 H 10.888838 5.076801 13.182739 3.404426 10.992181 48 H 9.315662 5.884811 11.089126 3.404743 8.698239 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804699 6.146857 8.074003 7.525298 8.390100 33 H 5.748108 4.814916 6.820963 6.052557 6.952352 34 H 7.012039 6.349667 8.218311 7.659090 8.504204 35 H 6.209142 4.755919 7.159597 5.936290 7.043535 36 H 7.668888 6.417846 8.736803 7.656061 8.732645 37 H 6.493871 5.652008 7.607624 6.898645 7.785633 38 H 6.942368 5.169649 7.782337 6.244666 7.480542 39 H 8.779725 6.966940 9.660043 8.039434 9.332349 40 H 11.148912 10.203305 12.378835 11.530627 12.554971 41 H 11.191970 9.446560 12.120307 10.521567 11.816804 42 H 9.260740 8.437755 10.372134 9.642009 10.546175 43 H 2.930874 4.299454 4.259558 5.300420 5.284312 44 H 9.807652 8.156977 10.517475 8.991147 10.145354 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266247 3.314920 0.000000 34 H 9.868234 2.595274 1.778606 0.000000 35 H 8.292849 3.058508 4.276898 4.727827 0.000000 36 H 10.020052 2.493837 4.742107 4.532874 1.776047 37 H 9.104552 2.475473 4.896660 4.856704 1.774497 38 H 8.646889 4.034885 2.568281 3.478298 3.477090 39 H 10.482644 4.300051 4.508520 4.619376 3.513606 40 H 13.914126 4.513230 6.141341 4.679412 6.470443 41 H 12.962099 5.791031 6.572842 6.161504 5.545222 42 H 11.825776 4.755016 3.634100 2.541519 6.740113 43 H 6.624505 5.157612 4.669529 5.284478 5.936712 44 H 11.129500 6.907433 4.773921 5.187480 7.119728 45 H 4.583950 6.830164 6.005163 7.066142 6.642452 46 H 4.598457 5.585208 4.269064 5.814466 3.952313 47 H 2.675066 8.948864 7.736528 9.076970 8.160333 48 H 2.675715 8.056743 6.502672 8.162191 6.180874 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139677 4.681540 2.399559 0.000000 40 H 4.982741 6.188879 6.023459 4.948185 0.000000 41 H 4.513165 6.280410 4.739079 2.495003 4.297512 42 H 6.247156 7.042438 4.523532 5.259566 4.309742 43 H 6.831109 5.625370 6.642817 8.316928 9.352781 44 H 7.182425 8.308149 3.712033 4.569607 6.816152 45 H 7.950307 6.657690 7.495668 9.291911 11.200525 46 H 5.623914 5.094937 4.210575 5.939487 9.435399 47 H 9.705721 8.494612 8.828939 10.721146 13.289281 48 H 7.925138 7.345304 6.299243 8.004437 11.858895 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461532 7.598409 0.000000 44 H 5.549838 4.165655 9.358858 0.000000 45 H 11.635803 9.355396 2.296842 10.330774 0.000000 46 H 8.422874 7.817533 4.765032 7.319097 4.294303 47 H 13.173602 11.225914 4.717142 11.490038 2.455649 48 H 10.456953 10.002952 6.316362 8.896893 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199351294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778021171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003018 -0.000001974 2 9 0.000000311 -0.000002005 -0.000000375 3 9 -0.000000235 0.000001671 0.000000240 4 8 -0.000000210 0.000001408 0.000000519 5 7 0.000000124 -0.000000864 0.000002962 6 7 -0.000000133 -0.000000373 -0.000001334 7 7 0.000000085 0.000000615 0.000003271 8 7 0.000000317 -0.000000872 0.000004840 9 7 -0.000000264 0.000001755 -0.000000266 10 6 0.000000039 0.000000130 0.000000055 11 6 0.000000045 -0.000000344 -0.000001516 12 6 0.000000276 -0.000001301 0.000001271 13 6 -0.000000047 0.000000583 0.000000155 14 6 -0.000000184 0.000001019 -0.000002684 15 6 0.000000326 -0.000000997 -0.000001702 16 6 0.000000028 -0.000000537 -0.000000089 17 6 -0.000000358 0.000002049 0.000000349 18 6 0.000000029 -0.000001307 -0.000001590 19 6 -0.000000001 -0.000000186 -0.000000116 20 6 -0.000000375 0.000002439 0.000000480 21 6 0.000000020 -0.000001235 0.000003563 22 6 0.000000405 -0.000002834 -0.000001684 23 6 -0.000000189 0.000001321 0.000000196 24 6 0.000000142 -0.000000661 -0.000001223 25 6 -0.000000131 0.000000529 0.000004885 26 6 0.000000339 -0.000001522 -0.000001586 27 6 -0.000000139 0.000000892 -0.000000730 28 6 0.000000108 -0.000000862 -0.000001498 29 6 -0.000000103 0.000001462 -0.000000285 30 6 -0.000000065 0.000000605 -0.000000755 31 6 -0.000000319 0.000001195 -0.000000418 32 1 0.000000147 -0.000001213 -0.000001916 33 1 0.000000229 -0.000001258 0.000001391 34 1 0.000000335 -0.000002230 0.000000917 35 1 -0.000000327 0.000001881 -0.000002353 36 1 -0.000000271 0.000001504 -0.000002687 37 1 -0.000000148 0.000000617 -0.000003861 38 1 -0.000000223 0.000001568 0.000001647 39 1 -0.000000426 0.000002911 0.000000615 40 1 0.000000168 -0.000001070 -0.000000288 41 1 -0.000000538 0.000003609 0.000000692 42 1 0.000000464 -0.000002516 0.000003132 43 1 0.000000572 -0.000003763 -0.000001921 44 1 -0.000000117 0.000001351 0.000005643 45 1 0.000000358 -0.000002648 -0.000002147 46 1 -0.000000256 0.000001469 -0.000000303 47 1 0.000000190 -0.000001555 -0.000001680 48 1 -0.000000420 0.000002588 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000052 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.27D-11 DEPred=-8.55D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.99181444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59614 0.40386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 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3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 0.00000 -3.11858 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 -0.00000 0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 -0.00000 0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.579822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707153 2.595526 2 9 0 -3.549898 -0.986205 1.770221 3 9 0 -6.992738 -0.953915 -1.394650 4 8 0 -0.814902 0.232446 -1.269234 5 7 0 -2.113582 2.018091 0.699629 6 7 0 1.554225 -1.055081 0.250591 7 7 0 -1.845274 2.724877 -0.422852 8 7 0 -3.653224 3.571448 0.625997 9 7 0 8.627927 0.999079 -1.668059 10 6 0 -1.513027 -0.224069 -0.137172 11 6 0 -0.879507 -1.583714 0.285876 12 6 0 -1.361771 0.816098 1.000565 13 6 0 -2.998514 -0.432740 -0.467571 14 6 0 -0.817901 -2.562583 -0.891162 15 6 0 0.487903 -1.412403 0.896649 16 6 0 -3.943213 -0.798695 0.489581 17 6 0 -3.470739 -0.253415 -1.767722 18 6 0 2.656778 -0.986635 1.076204 19 6 0 -5.286718 -0.979848 0.211911 20 6 0 -4.810258 -0.424974 -2.099520 21 6 0 -3.197478 2.528945 1.301313 22 6 0 2.414576 -1.304223 2.384058 23 6 0 -5.696309 -0.785240 -1.097834 24 6 0 3.951391 -0.574435 0.500178 25 6 0 -2.795492 3.643930 -0.420752 26 6 0 5.149807 -0.724958 1.208796 27 6 0 3.986502 -0.017492 -0.783943 28 6 0 6.354437 -0.319954 0.656934 29 6 0 5.185925 0.388998 -1.347016 30 6 0 6.375595 0.240379 -0.625615 31 6 0 7.621236 0.659757 -1.202512 32 1 0 -1.532495 -2.000838 1.057487 33 1 0 -0.306842 1.078883 1.099808 34 1 0 -1.726881 0.428217 1.950433 35 1 0 -0.157128 -2.177703 -1.668601 36 1 0 -1.813200 -2.713676 -1.315758 37 1 0 -0.436496 -3.528730 -0.552574 38 1 0 -1.008373 1.180215 -1.368724 39 1 0 -2.756870 0.021700 -2.534264 40 1 0 -5.984098 -1.260548 0.990701 41 1 0 -5.164527 -0.283360 -3.113202 42 1 0 -3.605907 2.119158 2.213670 43 1 0 3.099189 -1.311084 3.219131 44 1 0 -2.864358 4.390448 -1.198665 45 1 0 5.151025 -1.173152 2.196180 46 1 0 3.059580 0.094195 -1.333796 47 1 0 7.278067 -0.441186 1.211227 48 1 0 5.205107 0.821961 -2.340694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447083 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602052 4.266568 6.291966 0.000000 5 N 5.072438 3.497852 6.084816 2.958296 0.000000 6 N 2.560201 5.325983 8.704460 3.095215 4.806124 7 N 5.961644 4.635455 6.401116 2.826702 1.353329 8 N 7.156791 4.700227 5.976143 4.774611 2.188342 9 N 9.349082 12.808690 15.744653 9.482289 11.046463 10 C 3.851500 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113083 6.371217 2.391856 3.829768 12 C 3.662352 2.937442 6.370070 2.406595 1.449334 13 C 5.013331 2.370245 4.133392 2.419358 2.855176 14 C 3.921567 4.126952 6.400775 2.820485 5.019161 15 C 1.745602 4.153146 7.837108 3.015606 4.309853 16 C 5.232684 1.352736 3.588039 3.734034 3.365404 17 C 6.249068 3.613902 3.610313 2.745545 3.617932 18 C 2.534770 6.245358 9.960891 4.363463 5.650356 19 C 6.540183 2.333433 2.343548 4.864214 4.392527 20 C 7.397011 4.108330 2.353686 4.133333 4.590845 21 C 5.939826 3.563756 5.813995 4.190261 1.340830 22 C 1.715963 6.004406 10.143910 5.112477 5.863385 23 C 7.495025 3.587925 1.340626 4.989309 4.891367 24 C 3.982235 7.619181 11.113431 5.147760 6.598854 25 C 7.097457 5.177610 6.301233 4.034958 2.088925 26 C 4.707196 8.721716 12.420618 6.529549 7.780770 27 C 4.968476 8.016202 11.036012 4.832335 6.599667 28 C 6.081088 9.988952 13.518802 7.444105 8.784966 29 C 6.286959 9.376724 12.252572 6.003373 7.754063 30 C 6.760398 10.283967 13.443589 7.219250 8.773977 31 C 8.191656 11.676497 14.704051 8.447217 10.011488 32 H 2.776253 2.367992 6.076453 3.303956 4.076458 33 H 3.337278 3.902750 7.419959 2.566504 2.075226 34 H 3.340774 2.314403 6.389767 3.352057 2.059551 35 H 4.386959 4.975546 6.949696 2.530015 5.200087 36 H 4.788825 3.939993 5.470886 3.111012 5.151857 37 H 3.828891 4.642530 7.093876 3.847498 5.928562 38 H 5.213395 4.583198 6.353566 0.972417 2.490302 39 H 6.455417 4.491476 4.493676 2.327220 3.854538 40 H 6.946830 2.570650 2.607926 5.835830 5.080855 41 H 8.349693 5.191227 2.597194 4.752421 5.398390 42 H 5.817907 3.137366 5.825322 4.845618 2.128279 43 H 2.453023 6.812873 11.102321 6.152073 6.678643 44 H 8.044436 6.180020 6.756045 4.636187 3.129739 45 H 4.441317 8.713350 12.665430 7.041100 8.074541 46 H 4.896148 7.381558 10.106995 3.877486 5.881989 47 H 6.782589 10.856075 14.515832 8.491326 9.721772 48 H 7.107828 9.839675 12.362692 6.142969 8.014830 6 7 8 9 10 6 N 0.000000 7 N 5.128177 0.000000 8 N 6.975904 2.255094 0.000000 9 N 7.611705 10.687229 12.755644 0.000000 10 C 3.201402 2.981322 4.423666 10.328536 0.000000 11 C 2.490732 4.472019 5.863862 10.043903 1.558509 12 C 3.544969 2.429676 3.603195 10.341620 1.548958 13 C 4.650859 3.361920 4.202150 11.775627 1.536027 14 C 3.033668 5.406666 6.925833 10.124854 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546497 16 C 5.508600 4.201123 4.381877 12.881031 2.574649 17 C 5.474167 3.649799 4.515835 12.163732 2.547977 18 C 1.379111 6.024199 7.797111 6.865031 4.409202 19 C 6.841465 5.096218 4.853252 14.179837 3.864428 20 C 6.813714 4.639386 4.973787 13.520314 3.842252 21 C 6.043834 2.199907 1.323091 12.288118 3.533511 22 C 2.313862 6.500670 7.980047 7.767276 4.790553 23 C 7.379790 5.254236 5.111411 14.446200 4.328699 24 C 2.457585 6.733407 8.662237 5.389543 5.512607 25 C 6.438280 1.321959 1.355227 11.791755 4.084917 26 C 3.735686 7.968362 9.812855 4.831761 6.815855 27 C 2.839511 6.454501 8.557677 4.833001 5.541282 28 C 4.873148 8.813183 10.737656 3.509158 7.908021 29 C 4.222198 7.466469 9.599548 3.510362 6.834876 30 C 5.068685 8.590491 10.641418 2.595248 7.917364 31 C 6.469993 9.720464 11.787063 1.159870 9.238553 32 H 3.327668 4.962017 5.977796 10.939025 2.141144 33 H 2.956103 2.719294 4.199482 9.354013 2.163952 34 H 3.981870 3.304716 3.917248 10.983688 2.197568 35 H 2.805762 5.332637 7.109191 9.341794 2.828502 36 H 4.067423 5.511458 6.830731 11.087190 2.770796 37 H 3.275207 6.411637 7.883458 10.193582 3.500324 38 H 3.766383 1.995259 4.085602 9.642649 1.934789 39 H 5.244084 3.549118 4.836467 11.459458 2.711752 40 H 7.577353 5.917060 5.377189 15.022855 4.726189 41 H 7.553296 5.225410 5.578995 13.927127 4.711021 42 H 6.368393 3.227688 2.152230 12.883675 3.923941 43 H 3.356289 7.348519 8.726886 7.732297 5.806798 44 H 7.160867 2.101082 2.149991 11.991427 4.924087 45 H 4.090994 8.426278 10.123809 5.633806 7.124246 46 H 2.469254 5.639850 7.809854 5.651286 4.737292 47 H 5.836271 9.794362 11.659196 3.490955 8.896553 48 H 4.854584 7.550304 9.738119 3.492779 7.147238 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169234 3.087474 1.393743 3.845169 4.491896 17 C 3.563907 3.640743 1.394828 3.624659 4.910496 18 C 3.672388 4.405032 5.888325 4.292731 2.217552 19 C 4.449003 4.387778 2.448857 4.867458 5.831142 20 C 4.741687 4.800296 2.438388 4.687047 6.166243 21 C 4.828877 2.528658 3.455447 6.032660 5.411101 22 C 3.915542 4.546495 6.180033 4.770686 2.436423 23 C 5.074820 5.075015 2.792774 5.196203 6.528076 24 C 4.939854 5.514859 7.018390 5.351141 3.585405 25 C 5.612359 3.474526 4.081991 6.530923 6.171121 26 C 6.159698 6.694689 8.324105 6.587885 4.722643 27 C 5.222606 5.699418 7.004496 5.437947 4.124361 28 C 7.352872 7.806957 9.420983 7.672577 5.972196 29 C 6.583874 6.968922 8.272467 6.705636 5.509127 30 C 7.536222 7.927343 9.399574 7.724863 6.301896 31 C 8.916900 9.250536 10.701064 9.038775 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089040 2.864445 4.224428 3.066531 35 H 2.166711 4.187893 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223912 2.423015 2.715577 3.777946 3.753988 39 H 3.749004 3.882317 2.129819 3.624624 4.935217 40 H 5.163144 5.067391 3.424257 5.650335 6.474466 41 H 5.621925 5.709013 3.422468 5.387529 7.021653 42 H 4.986071 2.864565 3.751022 6.271495 5.564688 43 H 4.950589 5.417296 7.179501 5.814151 3.496141 44 H 6.467929 4.457618 4.880127 7.254460 7.021473 45 H 6.339175 6.913981 8.605740 6.862236 4.846723 46 H 4.577677 5.051607 6.142353 4.721150 3.722666 47 H 8.289009 8.733382 10.412807 8.629315 6.866480 48 H 7.050438 7.368035 8.507776 7.059243 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794997 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151527 6.832444 4.226505 4.784596 22 C 6.653276 7.278626 1.367481 8.008331 8.548320 23 C 2.365040 2.384272 8.633717 1.386026 1.385010 24 C 7.897796 7.767524 1.475717 9.251493 9.140420 25 C 4.677915 4.178468 7.308232 5.290160 4.840819 26 C 9.121717 9.132131 2.510229 10.487125 10.499421 27 C 8.069233 7.525551 2.483456 9.376057 8.903919 28 C 10.310131 10.120151 3.780600 11.668333 11.500413 29 C 9.387484 8.690656 3.763103 10.676152 10.057459 30 C 10.430779 9.924643 4.269819 11.755847 11.302142 31 C 11.778232 11.143844 5.705173 13.088322 12.510928 32 H 2.753039 3.846047 4.310333 3.981407 4.815991 33 H 4.137737 4.473029 3.612474 5.461309 5.725211 34 H 2.924299 4.162972 4.688555 4.204467 5.161131 35 H 4.570980 3.833109 4.107391 5.593199 4.990929 36 H 3.385758 3.000765 5.355825 4.171961 3.851597 37 H 4.564674 4.627191 4.322443 5.532259 5.581768 38 H 3.997833 2.877106 4.909812 5.046633 4.191065 39 H 3.350238 1.082998 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405895 4.636685 7.082444 4.054133 5.150405 43 H 7.570231 8.315726 2.212041 8.914960 9.572491 44 H 5.562491 4.717732 8.035609 6.057856 5.271277 45 H 9.260554 9.533795 2.740511 10.626437 10.873820 46 H 7.291163 6.553944 2.671806 8.555902 7.924028 47 H 11.250143 11.155546 4.655326 12.615966 12.533512 48 H 9.712298 8.760995 4.630356 10.947177 10.095571 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 4.794151 8.841910 0.000000 24 C 7.834482 2.538384 9.781422 0.000000 25 C 2.090525 7.713364 5.337672 8.010190 0.000000 26 C 8.959554 3.032866 11.088842 1.400356 9.212512 27 C 7.902038 3.763357 9.718271 1.400137 7.715786 28 C 9.988520 4.412964 12.186722 2.421562 10.029705 29 C 9.048450 4.946542 10.948239 2.421652 8.669230 30 C 10.029672 5.208992 12.124594 2.794297 9.784425 31 C 11.260887 6.620424 13.396119 4.229674 10.863915 32 H 4.832240 4.221900 4.843597 5.693701 5.970239 33 H 3.240225 3.838569 6.111542 4.607122 3.883934 34 H 2.645198 4.510105 5.149832 5.945698 4.135851 35 H 6.341660 4.878593 5.739971 4.914672 6.512258 36 H 6.020827 5.792175 4.341071 6.411278 6.495005 37 H 6.910524 4.658418 5.957322 5.393488 7.551775 38 H 3.706798 5.654413 5.090495 5.583087 3.187842 39 H 4.603484 7.258913 3.369687 7.386744 4.193922 40 H 4.714020 8.513582 2.161183 9.971224 6.017750 41 H 5.591626 9.418324 2.143918 9.810260 5.318386 42 H 1.080340 6.927827 4.875588 8.203917 3.149902 43 H 7.620489 1.079855 9.811905 2.943061 8.517521 44 H 3.134654 8.551744 5.900667 8.601777 1.080361 45 H 9.176263 2.746021 11.343089 2.161945 9.654001 46 H 7.212668 4.024182 8.803107 2.146125 6.907687 47 H 10.888840 5.076801 13.182738 3.404426 10.992184 48 H 9.315656 5.884811 11.089124 3.404743 8.698234 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804699 6.146857 8.074003 7.525298 8.390100 33 H 5.748108 4.814911 6.820963 6.052551 6.952349 34 H 7.012038 6.349662 8.218309 7.659085 8.504201 35 H 6.209141 4.755922 7.159596 5.936293 7.043536 36 H 7.668888 6.417848 8.736803 7.656064 8.732646 37 H 6.493870 5.652012 7.607624 6.898649 7.785635 38 H 6.942368 5.169647 7.782337 6.244663 7.480541 39 H 8.779723 6.966938 9.660041 8.039431 9.332346 40 H 11.148913 10.203304 12.378836 11.530625 12.554970 41 H 11.191969 9.446558 12.120305 10.521565 11.816802 42 H 9.260740 8.437751 10.372134 9.642004 10.546172 43 H 2.930874 4.299454 4.259558 5.300419 5.284312 44 H 9.807655 8.156974 10.517477 8.991144 10.145354 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266243 3.314921 0.000000 34 H 9.868230 2.595274 1.778606 0.000000 35 H 8.292850 3.058508 4.276898 4.727827 0.000000 36 H 10.020053 2.493837 4.742107 4.532874 1.776047 37 H 9.104554 2.475473 4.896661 4.856704 1.774497 38 H 8.646888 4.034885 2.568281 3.478298 3.477090 39 H 10.482642 4.300050 4.508521 4.619377 3.513603 40 H 13.914125 4.513231 6.141341 4.679413 6.470444 41 H 12.962097 5.791030 6.572843 6.161506 5.545219 42 H 11.825773 4.755014 3.634101 2.541518 6.740112 43 H 6.624504 5.157612 4.669531 5.284478 5.936711 44 H 11.129500 6.907432 4.773922 5.187480 7.119729 45 H 4.583950 6.830163 6.005165 7.066142 6.642449 46 H 4.598457 5.585208 4.269056 5.814460 3.952318 47 H 2.675065 8.948864 7.736529 9.076970 8.160332 48 H 2.675715 8.056743 6.502665 8.162185 6.180878 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139674 4.681537 2.399559 0.000000 40 H 4.982742 6.188880 6.023458 4.948185 0.000000 41 H 4.513162 6.280407 4.739079 2.495003 4.297512 42 H 6.247155 7.042437 4.523532 5.259569 4.309739 43 H 6.831108 5.625369 6.642819 8.316928 9.352783 44 H 7.182425 8.308149 3.712034 4.569611 6.816146 45 H 7.950305 6.657687 7.495670 9.291909 11.200526 46 H 5.623918 5.094943 4.210570 5.939484 9.435397 47 H 9.705720 8.494611 8.828940 10.721144 13.289282 48 H 7.925141 7.345310 6.299239 8.004434 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047888 0.000000 43 H 10.461532 7.598409 0.000000 44 H 5.549839 4.165655 9.358861 0.000000 45 H 11.635802 9.355398 2.296843 10.330779 0.000000 46 H 8.422872 7.817526 4.765031 7.319092 4.294303 47 H 13.173600 11.225914 4.717142 11.490042 2.455649 48 H 10.456951 10.002946 6.316362 8.896887 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200227766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778897571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000003000 -0.000001995 2 9 0.000000315 -0.000002075 -0.000000428 3 9 -0.000000283 0.000001683 0.000000233 4 8 -0.000000228 0.000001455 0.000000486 5 7 0.000000130 -0.000000886 0.000002864 6 7 0.000000045 -0.000000380 -0.000001337 7 7 0.000000046 0.000000534 0.000003425 8 7 0.000000268 -0.000000700 0.000004802 9 7 -0.000000193 0.000001746 -0.000000306 10 6 0.000000007 0.000000135 0.000000115 11 6 0.000000042 -0.000000353 -0.000001537 12 6 0.000000214 -0.000001228 0.000001252 13 6 -0.000000086 0.000000540 0.000000162 14 6 -0.000000187 0.000001008 -0.000002680 15 6 0.000000146 -0.000001058 -0.000001631 16 6 0.000000092 -0.000000544 -0.000000096 17 6 -0.000000355 0.000002110 0.000000384 18 6 0.000000189 -0.000001280 -0.000001500 19 6 -0.000000007 -0.000000257 -0.000000146 20 6 -0.000000381 0.000002510 0.000000477 21 6 0.000000152 -0.000001372 0.000003503 22 6 0.000000413 -0.000002764 -0.000001810 23 6 -0.000000142 0.000001302 0.000000236 24 6 0.000000051 -0.000000662 -0.000001250 25 6 -0.000000082 0.000000520 0.000004902 26 6 0.000000235 -0.000001367 -0.000001564 27 6 -0.000000115 0.000000714 -0.000000687 28 6 0.000000115 -0.000000730 -0.000001443 29 6 -0.000000097 0.000001310 -0.000000342 30 6 -0.000000012 0.000000614 -0.000000785 31 6 -0.000000440 0.000001175 -0.000000360 32 1 0.000000160 -0.000001221 -0.000001923 33 1 0.000000213 -0.000001266 0.000001399 34 1 0.000000339 -0.000002237 0.000000901 35 1 -0.000000320 0.000001891 -0.000002361 36 1 -0.000000270 0.000001504 -0.000002687 37 1 -0.000000142 0.000000610 -0.000003866 38 1 -0.000000197 0.000001569 0.000001652 39 1 -0.000000438 0.000002952 0.000000627 40 1 0.000000178 -0.000001103 -0.000000290 41 1 -0.000000549 0.000003649 0.000000697 42 1 0.000000424 -0.000002529 0.000003172 43 1 0.000000552 -0.000003756 -0.000001937 44 1 -0.000000113 0.000001377 0.000005642 45 1 0.000000354 -0.000002555 -0.000002101 46 1 -0.000000220 0.000001391 -0.000000343 47 1 0.000000176 -0.000001468 -0.000001643 48 1 -0.000000402 0.000002496 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001546 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 0.000000141 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= 8.64D-12 DEPred=-3.58D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.68997471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23910 0.76090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.862711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760050 -1.707147 2.595527 2 9 0 -3.549897 -0.986222 1.770218 3 9 0 -6.992739 -0.953916 -1.394652 4 8 0 -0.814903 0.232447 -1.269232 5 7 0 -2.113584 2.018090 0.699629 6 7 0 1.554225 -1.055081 0.250591 7 7 0 -1.845271 2.724878 -0.422849 8 7 0 -3.653224 3.571450 0.625993 9 7 0 8.627928 0.999072 -1.668063 10 6 0 -1.513028 -0.224069 -0.137171 11 6 0 -0.879507 -1.583713 0.285877 12 6 0 -1.361776 0.816097 1.000567 13 6 0 -2.998514 -0.432742 -0.467571 14 6 0 -0.817900 -2.562582 -0.891162 15 6 0 0.487904 -1.412402 0.896649 16 6 0 -3.943212 -0.798704 0.489580 17 6 0 -3.470740 -0.253409 -1.767720 18 6 0 2.656779 -0.986633 1.076205 19 6 0 -5.286717 -0.979857 0.211909 20 6 0 -4.810260 -0.424967 -2.099518 21 6 0 -3.197482 2.528945 1.301310 22 6 0 2.414576 -1.304217 2.384059 23 6 0 -5.696310 -0.785241 -1.097834 24 6 0 3.951392 -0.574433 0.500178 25 6 0 -2.795487 3.643932 -0.420751 26 6 0 5.149807 -0.724954 1.208797 27 6 0 3.986503 -0.017496 -0.783946 28 6 0 6.354438 -0.319951 0.656934 29 6 0 5.185926 0.388993 -1.347019 30 6 0 6.375597 0.240376 -0.625617 31 6 0 7.621238 0.659752 -1.202515 32 1 0 -1.532494 -2.000839 1.057488 33 1 0 -0.306847 1.078882 1.099815 34 1 0 -1.726888 0.428215 1.950434 35 1 0 -0.157127 -2.177701 -1.668600 36 1 0 -1.813199 -2.713676 -1.315757 37 1 0 -0.436494 -3.528730 -0.552574 38 1 0 -1.008371 1.180217 -1.368719 39 1 0 -2.756873 0.021713 -2.534261 40 1 0 -5.984096 -1.260563 0.990697 41 1 0 -5.164530 -0.283346 -3.113199 42 1 0 -3.605916 2.119157 2.213665 43 1 0 3.099188 -1.311076 3.219132 44 1 0 -2.864350 4.390451 -1.198664 45 1 0 5.151025 -1.173143 2.196182 46 1 0 3.059582 0.094189 -1.333799 47 1 0 7.278067 -0.441181 1.211228 48 1 0 5.205109 0.821952 -2.340699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602050 4.266568 6.291967 0.000000 5 N 5.072435 3.497863 6.084815 2.958295 0.000000 6 N 2.560201 5.325981 8.704461 3.095215 4.806125 7 N 5.961639 4.635467 6.401120 2.826700 1.353329 8 N 7.156790 4.700244 5.976144 4.774608 2.188342 9 N 9.349082 12.808692 15.744655 9.482291 11.046468 10 C 3.851499 2.892723 5.669318 1.406182 2.467424 11 C 2.835113 3.113077 6.371219 2.391856 3.829768 12 C 3.662349 2.937446 6.370068 2.406596 1.449334 13 C 5.013331 2.370245 4.133392 2.419359 2.855177 14 C 3.921568 4.126944 6.400777 2.820485 5.019161 15 C 1.745602 4.153142 7.837109 3.015605 4.309853 16 C 5.232682 1.352736 3.588040 3.734034 3.365410 17 C 6.249069 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245357 9.960893 4.363462 5.650357 19 C 6.540182 2.333433 2.343548 4.864215 4.392531 20 C 7.397012 4.108330 2.353686 4.133334 4.590840 21 C 5.939826 3.563771 5.813992 4.190259 1.340830 22 C 1.715963 6.004404 10.143911 5.112475 5.863384 23 C 7.495026 3.587925 1.340626 4.989309 4.891366 24 C 3.982235 7.619181 11.113432 5.147760 6.598856 25 C 7.097453 5.177626 6.301239 4.034955 2.088925 26 C 4.707196 8.721715 12.420619 6.529549 7.780771 27 C 4.968477 8.016203 11.036014 4.832336 6.599672 28 C 6.081088 9.988953 13.518803 7.444105 8.784968 29 C 6.286959 9.376726 12.252573 6.003374 7.754069 30 C 6.760398 10.283968 13.443591 7.219251 8.773981 31 C 8.191657 11.676499 14.704052 8.447219 10.011493 32 H 2.776252 2.367984 6.076455 3.303956 4.076459 33 H 3.337272 3.902752 7.419958 2.566506 2.075226 34 H 3.340775 2.314405 6.389762 3.352058 2.059551 35 H 4.386960 4.975539 6.949697 2.530016 5.200087 36 H 4.788826 3.939983 5.470888 3.111013 5.151857 37 H 3.828893 4.642520 7.093878 3.847498 5.928563 38 H 5.213390 4.583202 6.353570 0.972417 2.490300 39 H 6.455419 4.491476 4.493676 2.327221 3.854528 40 H 6.946829 2.570650 2.607926 5.835831 5.080861 41 H 8.349695 5.191227 2.597194 4.752422 5.398383 42 H 5.817911 3.137381 5.825315 4.845616 2.128279 43 H 2.453023 6.812872 11.102322 6.152071 6.678641 44 H 8.044431 6.180036 6.756054 4.636185 3.129739 45 H 4.441317 8.713348 12.665431 7.041099 8.074540 46 H 4.896148 7.381560 10.106996 3.877488 5.881996 47 H 6.782588 10.856075 14.515833 8.491326 9.721773 48 H 7.107828 9.839678 12.362694 6.142972 8.014837 6 7 8 9 10 6 N 0.000000 7 N 5.128175 0.000000 8 N 6.975904 2.255094 0.000000 9 N 7.611705 10.687229 12.755647 0.000000 10 C 3.201403 2.981323 4.423667 10.328538 0.000000 11 C 2.490733 4.472019 5.863864 10.043903 1.558509 12 C 3.544972 2.429676 3.603195 10.341627 1.548958 13 C 4.650860 3.361924 4.202152 11.775629 1.536027 14 C 3.033668 5.406666 6.925834 10.124852 2.553497 15 C 1.296962 4.929692 6.485443 8.868650 2.546497 16 C 5.508599 4.201132 4.381888 12.881032 2.574649 17 C 5.474170 3.649797 4.515828 12.163734 2.547977 18 C 1.379111 6.024195 7.797111 6.865031 4.409203 19 C 6.841465 5.096227 4.853262 14.179838 3.864428 20 C 6.813716 4.639386 4.973780 13.520316 3.842253 21 C 6.043837 2.199907 1.323091 12.288125 3.533511 22 C 2.313862 6.500665 7.980046 7.767276 4.790553 23 C 7.379792 5.254240 5.111412 14.446201 4.328699 24 C 2.457585 6.733404 8.662238 5.389543 5.512609 25 C 6.438278 1.321959 1.355227 11.791755 4.084918 26 C 3.735686 7.968358 9.812854 4.831761 6.815856 27 C 2.839511 6.454502 8.557681 4.833001 5.541285 28 C 4.873148 8.813180 10.737656 3.509158 7.908022 29 C 4.222198 7.466471 9.599552 3.510362 6.834879 30 C 5.068686 8.590491 10.641420 2.595247 7.917366 31 C 6.469993 9.720463 11.787066 1.159870 9.238556 32 H 3.327668 4.962018 5.977799 10.939025 2.141144 33 H 2.956106 2.719293 4.199481 9.354021 2.163952 34 H 3.981876 3.304716 3.917249 10.983698 2.197568 35 H 2.805762 5.332636 7.109191 9.341792 2.828501 36 H 4.067423 5.511459 6.830732 11.087189 2.770796 37 H 3.275206 6.411637 7.883459 10.193579 3.500324 38 H 3.766380 1.995257 4.085599 9.642649 1.934789 39 H 5.244087 3.549109 4.836454 11.459460 2.711752 40 H 7.577353 5.917071 5.377204 15.022857 4.726188 41 H 7.553299 5.225406 5.578984 13.927128 4.711021 42 H 6.368398 3.227688 2.152230 12.883685 3.923942 43 H 3.356289 7.348512 8.726884 7.732297 5.806797 44 H 7.160864 2.101082 2.149991 11.991424 4.924088 45 H 4.090994 8.426272 10.123807 5.633806 7.124246 46 H 2.469254 5.639852 7.809859 5.651286 4.737295 47 H 5.836271 9.794358 11.659196 3.490955 8.896554 48 H 4.854584 7.550307 9.738125 3.492778 7.147242 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528624 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897985 3.869876 2.494856 0.000000 16 C 3.169231 3.087475 1.393743 3.845165 4.491895 17 C 3.563911 3.640740 1.394828 3.624665 4.910498 18 C 3.672388 4.405035 5.888325 4.292731 2.217552 19 C 4.449002 4.387778 2.448857 4.867454 5.831142 20 C 4.741690 4.800293 2.438388 4.687053 6.166246 21 C 4.828879 2.528658 3.455447 6.032660 5.411103 22 C 3.915542 4.546495 6.180033 4.770687 2.436423 23 C 5.074821 5.075013 2.792774 5.196204 6.528078 24 C 4.939854 5.514863 7.018391 5.351141 3.585405 25 C 5.612360 3.474526 4.081995 6.530923 6.171119 26 C 6.159698 6.694692 8.324106 6.587886 4.722644 27 C 5.222606 5.699425 7.004498 5.437945 4.124361 28 C 7.352872 7.806961 9.420984 7.672576 5.972196 29 C 6.583874 6.968929 8.272469 6.705634 5.509127 30 C 7.536223 7.927349 9.399576 7.724862 6.301896 31 C 8.916900 9.250543 10.701066 9.038774 7.719117 32 H 1.093512 2.822678 2.633239 2.150217 2.110482 33 H 2.842507 1.091687 3.462193 4.181558 2.622861 34 H 2.745298 1.089040 2.864442 4.224428 3.066535 35 H 2.166711 4.187894 3.544127 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223911 2.423013 2.715580 3.777947 3.753985 39 H 3.749010 3.882312 2.129819 3.624634 4.935221 40 H 5.163142 5.067392 3.424257 5.650330 6.474464 41 H 5.621930 5.709009 3.422468 5.387537 7.021656 42 H 4.986073 2.864566 3.751020 6.271496 5.564692 43 H 4.950589 5.417296 7.179501 5.814152 3.496141 44 H 6.467929 4.457618 4.880132 7.254460 7.021470 45 H 6.339176 6.913982 8.605740 6.862238 4.846724 46 H 4.577677 5.051615 6.142356 4.721147 3.722666 47 H 8.289009 8.733385 10.412808 8.629315 6.866480 48 H 7.050438 7.368043 8.507779 7.059240 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794999 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505462 4.151519 6.832446 4.226510 4.784588 22 C 6.653276 7.278628 1.367481 8.008331 8.548322 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897797 7.767526 1.475717 9.251493 9.140421 25 C 4.677926 4.178464 7.308229 5.290171 4.840817 26 C 9.121717 9.132133 2.510229 10.487126 10.499423 27 C 8.069234 7.525553 2.483456 9.376059 8.903921 28 C 10.310132 10.120153 3.780600 11.668334 11.500414 29 C 9.387486 8.690658 3.763103 10.676154 10.057461 30 C 10.430780 9.924645 4.269819 11.755849 11.302144 31 C 11.778234 11.143845 5.705173 13.088324 12.510930 32 H 2.753037 3.846051 4.310332 3.981407 4.815995 33 H 4.137737 4.473028 3.612476 5.461309 5.725209 34 H 2.924298 4.162968 4.688561 4.204464 5.161125 35 H 4.570976 3.833113 4.107391 5.593196 4.990933 36 H 3.385752 3.000772 5.355825 4.171957 3.851603 37 H 4.564669 4.627198 4.322443 5.532256 5.581775 38 H 3.997836 2.877108 4.909807 5.046638 4.191067 39 H 3.350238 1.082997 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405899 4.636676 7.082449 4.054134 5.150394 43 H 7.570231 8.315727 2.212041 8.914960 9.572492 44 H 5.562503 4.717729 8.035603 6.057870 5.271277 45 H 9.260554 9.533796 2.740511 10.626437 10.873822 46 H 7.291166 6.553947 2.671806 8.555904 7.924030 47 H 11.250143 11.155548 4.655326 12.615967 12.533513 48 H 9.712301 8.760997 4.630356 10.947180 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 4.794149 8.841911 0.000000 24 C 7.834486 2.538384 9.781423 0.000000 25 C 2.090525 7.713359 5.337677 8.010187 0.000000 26 C 8.959556 3.032866 11.088843 1.400356 9.212508 27 C 7.902044 3.763357 9.718273 1.400137 7.715787 28 C 9.988524 4.412964 12.186723 2.421562 10.029701 29 C 9.048457 4.946542 10.948241 2.421652 8.669231 30 C 10.029677 5.208992 12.124595 2.794297 9.784423 31 C 11.260893 6.620424 13.396120 4.229674 10.863915 32 H 4.832243 4.221899 4.843599 5.693701 5.970241 33 H 3.240225 3.838566 6.111541 4.607126 3.883933 34 H 2.645198 4.510109 5.149827 5.945706 4.135851 35 H 6.341659 4.878594 5.739971 4.914671 6.512257 36 H 6.020827 5.792175 4.341072 6.411278 6.495007 37 H 6.910525 4.658419 5.957323 5.393486 7.551775 38 H 3.706795 5.654407 5.090499 5.583083 3.187840 39 H 4.603472 7.258915 3.369687 7.386746 4.193911 40 H 4.714029 8.513581 2.161184 9.971224 6.017765 41 H 5.591614 9.418326 2.143918 9.810263 5.318379 42 H 1.080340 6.927832 4.875582 8.203924 3.149902 43 H 7.620490 1.079855 9.811906 2.943061 8.517515 44 H 3.134654 8.551738 5.900674 8.601772 1.080361 45 H 9.176264 2.746021 11.343090 2.161945 9.653995 46 H 7.212675 4.024182 8.803108 2.146125 6.907689 47 H 10.888843 5.076801 13.182739 3.404426 10.992179 48 H 9.315664 5.884811 11.089126 3.404743 8.698236 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435377 32 H 6.804699 6.146857 8.074002 7.525298 8.390100 33 H 5.748110 4.814920 6.820967 6.052561 6.952356 34 H 7.012044 6.349672 8.218317 7.659095 8.504210 35 H 6.209142 4.755920 7.159596 5.936291 7.043535 36 H 7.668888 6.417847 8.736802 7.656062 8.732645 37 H 6.493870 5.652008 7.607623 6.898645 7.785632 38 H 6.942364 5.169646 7.782334 6.244663 7.480540 39 H 8.779726 6.966940 9.660043 8.039434 9.332349 40 H 11.148913 10.203305 12.378836 11.530627 12.554971 41 H 11.191971 9.446560 12.120308 10.521567 11.816804 42 H 9.260746 8.437759 10.372141 9.642014 10.546181 43 H 2.930874 4.299454 4.259558 5.300419 5.284312 44 H 9.807648 8.156971 10.517470 8.991142 10.145350 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266251 3.314918 0.000000 34 H 9.868240 2.595273 1.778606 0.000000 35 H 8.292848 3.058508 4.276900 4.727828 0.000000 36 H 10.020052 2.493837 4.742107 4.532873 1.776047 37 H 9.104551 2.475473 4.896660 4.856704 1.774497 38 H 8.646886 4.034885 2.568280 3.478297 3.477091 39 H 10.482644 4.300055 4.508518 4.619372 3.513612 40 H 13.914126 4.513229 6.141341 4.679411 6.470439 41 H 12.962098 5.791036 6.572841 6.161500 5.545226 42 H 11.825782 4.755017 3.634101 2.541519 6.740112 43 H 6.624504 5.157612 4.669527 5.284482 5.936712 44 H 11.129496 6.907434 4.773921 5.187481 7.119728 45 H 4.583950 6.830163 6.005165 7.066147 6.642451 46 H 4.598457 5.585208 4.269068 5.814470 3.952315 47 H 2.675065 8.948863 7.736532 9.076977 8.160333 48 H 2.675715 8.056743 6.502677 8.162196 6.180875 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139686 4.681547 2.399558 0.000000 40 H 4.982736 6.188874 6.023462 4.948185 0.000000 41 H 4.513172 6.280417 4.739081 2.495004 4.297512 42 H 6.247154 7.042438 4.523530 5.259557 4.309745 43 H 6.831109 5.625371 6.642813 8.316929 9.352782 44 H 7.182427 8.308149 3.712032 4.569600 6.816163 45 H 7.950307 6.657689 7.495664 9.291912 11.200525 46 H 5.623915 5.094938 4.210572 5.939487 9.435399 47 H 9.705720 8.494611 8.828936 10.721146 13.289282 48 H 7.925138 7.345305 6.299240 8.004436 11.858895 41 42 43 44 45 41 H 0.000000 42 H 6.047874 0.000000 43 H 10.461533 7.598414 0.000000 44 H 5.549834 4.165655 9.358853 0.000000 45 H 11.635804 9.355403 2.296842 10.330770 0.000000 46 H 8.422874 7.817535 4.765031 7.319091 4.294303 47 H 13.173602 11.225921 4.717142 11.490034 2.455649 48 H 10.456952 10.002956 6.316362 8.896887 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198274861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776944802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000451 -0.000003035 -0.000001972 2 9 0.000000291 -0.000001958 -0.000000411 3 9 -0.000000236 0.000001672 0.000000245 4 8 -0.000000226 0.000001422 0.000000544 5 7 0.000000234 -0.000000814 0.000002739 6 7 0.000000154 -0.000000271 -0.000001382 7 7 -0.000000150 0.000000400 0.000003664 8 7 0.000000102 -0.000000604 0.000004842 9 7 -0.000000328 0.000001760 -0.000000228 10 6 -0.000000049 0.000000173 0.000000115 11 6 0.000000000 -0.000000340 -0.000001577 12 6 0.000000166 -0.000001078 0.000001325 13 6 -0.000000085 0.000000552 0.000000105 14 6 -0.000000190 0.000001000 -0.000002680 15 6 0.000000039 -0.000001098 -0.000001555 16 6 0.000000060 -0.000000525 -0.000000145 17 6 -0.000000244 0.000002001 0.000000485 18 6 0.000000268 -0.000001311 -0.000001460 19 6 0.000000097 -0.000000148 -0.000000027 20 6 -0.000000365 0.000002414 0.000000448 21 6 0.000000400 -0.000001499 0.000003552 22 6 0.000000413 -0.000002790 -0.000001909 23 6 -0.000000253 0.000001326 0.000000170 24 6 0.000000053 -0.000000656 -0.000001247 25 6 0.000000022 0.000000468 0.000004699 26 6 0.000000105 -0.000001510 -0.000001642 27 6 -0.000000148 0.000000758 -0.000000529 28 6 0.000000111 -0.000000932 -0.000001187 29 6 -0.000000418 0.000001438 -0.000000462 30 6 -0.000000199 0.000000574 -0.000000695 31 6 0.000000115 0.000001315 -0.000000623 32 1 0.000000155 -0.000001199 -0.000001927 33 1 0.000000204 -0.000001291 0.000001398 34 1 0.000000369 -0.000002229 0.000000878 35 1 -0.000000310 0.000001889 -0.000002378 36 1 -0.000000261 0.000001509 -0.000002686 37 1 -0.000000143 0.000000607 -0.000003862 38 1 -0.000000234 0.000001549 0.000001604 39 1 -0.000000446 0.000002880 0.000000594 40 1 0.000000141 -0.000001048 -0.000000292 41 1 -0.000000540 0.000003591 0.000000667 42 1 0.000000437 -0.000002518 0.000003197 43 1 0.000000532 -0.000003768 -0.000001958 44 1 -0.000000155 0.000001401 0.000005617 45 1 0.000000384 -0.000002596 -0.000002155 46 1 -0.000000198 0.000001439 -0.000000333 47 1 0.000000246 -0.000001501 -0.000001663 48 1 -0.000000371 0.000002580 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000053 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= -2.73D-12 DEPred=-1.86D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.70362339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 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2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.84003 -0.00000 0.00000 -0.00002 -0.00002 -2.84005 D6 -0.75445 -0.00000 0.00000 -0.00002 -0.00002 -0.75448 D7 1.35950 0.00000 0.00000 -0.00002 -0.00002 1.35948 D8 3.03700 -0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 -1.02912 D11 1.05638 0.00000 0.00000 0.00001 0.00001 1.05639 D12 3.12030 0.00000 0.00000 0.00001 0.00001 3.12031 D13 1.97101 0.00000 0.00000 0.00001 0.00001 1.97102 D14 -2.22667 0.00000 0.00000 0.00001 0.00001 -2.22666 D15 -0.16274 0.00000 0.00000 0.00001 0.00001 -0.16274 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13110 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02844 D19 0.11917 0.00000 0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 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1.20564 D48 -3.06736 0.00000 0.00000 0.00002 0.00002 -3.06735 D49 0.06872 0.00000 0.00000 0.00002 0.00002 0.06874 D50 1.15333 0.00000 0.00000 0.00002 0.00002 1.15335 D51 -1.99378 0.00000 0.00000 0.00002 0.00002 -1.99375 D52 -0.96530 0.00000 0.00000 0.00002 0.00002 -0.96528 D53 2.17078 0.00000 0.00000 0.00002 0.00002 2.17081 D54 1.11844 -0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 -0.00000 0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93041 0.00000 0.00000 0.00000 0.00000 1.93042 D64 -1.22044 0.00000 0.00000 0.00000 0.00000 -1.22043 D65 -2.17187 0.00000 0.00000 0.00000 0.00000 -2.17186 D66 0.96047 0.00000 0.00000 0.00000 0.00000 0.96048 D67 -0.10446 0.00000 0.00000 0.00000 0.00000 -0.10445 D68 3.02788 0.00000 0.00000 0.00001 0.00001 3.02789 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 -0.00000 0.00000 0.00000 0.00000 3.13171 D71 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D74 0.01548 0.00000 0.00000 -0.00000 -0.00000 0.01548 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13836 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12315 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92746 -0.00000 0.00000 -0.00004 -0.00004 -2.92750 D90 0.21581 -0.00000 0.00000 -0.00004 -0.00004 0.21577 D91 0.22906 -0.00000 0.00000 -0.00004 -0.00004 0.22902 D92 -2.91085 -0.00000 0.00000 -0.00004 -0.00004 -2.91089 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11858 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.167808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707170 2.595515 2 9 0 -3.549900 -0.986173 1.770224 3 9 0 -6.992739 -0.953906 -1.394647 4 8 0 -0.814903 0.232449 -1.269241 5 7 0 -2.113577 2.018088 0.699637 6 7 0 1.554224 -1.055085 0.250585 7 7 0 -1.845290 2.724874 -0.422849 8 7 0 -3.653221 3.571445 0.626032 9 7 0 8.627926 0.999090 -1.668048 10 6 0 -1.513025 -0.224067 -0.137178 11 6 0 -0.879509 -1.583715 0.285864 12 6 0 -1.361761 0.816096 1.000561 13 6 0 -2.998513 -0.432735 -0.467574 14 6 0 -0.817903 -2.562579 -0.891180 15 6 0 0.487902 -1.412411 0.896639 16 6 0 -3.943214 -0.798674 0.489583 17 6 0 -3.470737 -0.253425 -1.767727 18 6 0 2.656777 -0.986644 1.076200 19 6 0 -5.286719 -0.979825 0.211915 20 6 0 -4.810257 -0.424983 -2.099523 21 6 0 -3.197462 2.528942 1.301340 22 6 0 2.414573 -1.304239 2.384051 23 6 0 -5.696310 -0.785233 -1.097833 24 6 0 3.951390 -0.574439 0.500177 25 6 0 -2.795507 3.643927 -0.420732 26 6 0 5.149800 -0.724922 1.208815 27 6 0 3.986508 -0.017534 -0.783960 28 6 0 6.354430 -0.319913 0.656955 29 6 0 5.185930 0.388959 -1.347030 30 6 0 6.375595 0.240381 -0.625611 31 6 0 7.621236 0.659764 -1.202504 32 1 0 -1.532499 -2.000841 1.057471 33 1 0 -0.306831 1.078883 1.099794 34 1 0 -1.726859 0.428212 1.950432 35 1 0 -0.157127 -2.177696 -1.668615 36 1 0 -1.813201 -2.713668 -1.315777 37 1 0 -0.436500 -3.528728 -0.552596 38 1 0 -1.008384 1.180216 -1.368734 39 1 0 -2.756867 0.021678 -2.534273 40 1 0 -5.984101 -1.260512 0.990707 41 1 0 -5.164524 -0.283382 -3.113207 42 1 0 -3.605875 2.119155 2.213704 43 1 0 3.099183 -1.311107 3.219126 44 1 0 -2.864388 4.390444 -1.198645 45 1 0 5.151014 -1.173083 2.196212 46 1 0 3.059591 0.094122 -1.333827 47 1 0 7.278055 -0.441112 1.211264 48 1 0 5.205118 0.821892 -2.340721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447086 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602057 4.266567 6.291965 0.000000 5 N 5.072436 3.497823 6.084817 2.958300 0.000000 6 N 2.560201 5.325987 8.704459 3.095219 4.806122 7 N 5.961653 4.635422 6.401098 2.826704 1.353329 8 N 7.156785 4.700185 5.976147 4.774620 2.188342 9 N 9.349083 12.808686 15.744654 9.482290 11.046455 10 C 3.851501 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113097 6.371214 2.391856 3.829767 12 C 3.662351 2.937432 6.370075 2.406595 1.449333 13 C 5.013329 2.370245 4.133392 2.419358 2.855175 14 C 3.921567 4.126976 6.400774 2.820482 5.019161 15 C 1.745602 4.153152 7.837105 3.015610 4.309852 16 C 5.232682 1.352736 3.588039 3.734033 3.365389 17 C 6.249062 3.613901 3.610313 2.745544 3.617947 18 C 2.534771 6.245358 9.960889 4.363467 5.650353 19 C 6.540179 2.333433 2.343548 4.864213 4.392515 20 C 7.397003 4.108330 2.353686 4.133332 4.590858 21 C 5.939815 3.563720 5.814010 4.190269 1.340830 22 C 1.715963 6.004405 10.143905 5.112482 5.863382 23 C 7.495020 3.587925 1.340626 4.989308 4.891368 24 C 3.982235 7.619180 11.113430 5.147763 6.598849 25 C 7.097460 5.177569 6.301217 4.034965 2.088925 26 C 4.707195 8.721709 12.420616 6.529548 7.780746 27 C 4.968478 8.016206 11.036013 4.832343 6.599685 28 C 6.081088 9.988945 13.518800 7.444104 8.784943 29 C 6.286961 9.376726 12.252573 6.003378 7.754077 30 C 6.760399 10.283963 13.443589 7.219251 8.773971 31 C 8.191658 11.676493 14.704051 8.447218 10.011482 32 H 2.776253 2.368011 6.076445 3.303955 4.076456 33 H 3.337289 3.902746 7.419962 2.566499 2.075226 34 H 3.340761 2.314397 6.389781 3.352057 2.059550 35 H 4.386958 4.975565 6.949699 2.530013 5.200088 36 H 4.788825 3.940021 5.470886 3.111008 5.151858 37 H 3.828890 4.642558 7.093873 3.847496 5.928562 38 H 5.213407 4.583187 6.353555 0.972417 2.490310 39 H 6.455410 4.491476 4.493675 2.327221 3.854562 40 H 6.946829 2.570651 2.607925 5.835829 5.080837 41 H 8.349684 5.191227 2.597195 4.752420 5.398410 42 H 5.817886 3.137334 5.825355 4.845626 2.128278 43 H 2.453022 6.812870 11.102314 6.152079 6.678640 44 H 8.044444 6.179977 6.756018 4.636194 3.129739 45 H 4.441317 8.713341 12.665428 7.041098 8.074503 46 H 4.896150 7.381567 10.106997 3.877500 5.882031 47 H 6.782588 10.856064 14.515829 8.491323 9.721737 48 H 7.107830 9.839680 12.362695 6.142977 8.014858 6 7 8 9 10 6 N 0.000000 7 N 5.128187 0.000000 8 N 6.975904 2.255094 0.000000 9 N 7.611705 10.687240 12.755642 0.000000 10 C 3.201401 2.981319 4.423668 10.328532 0.000000 11 C 2.490733 4.472018 5.863861 10.043902 1.558509 12 C 3.544961 2.429677 3.603195 10.341606 1.548958 13 C 4.650859 3.361907 4.202151 11.775625 1.536026 14 C 3.033669 5.406664 6.925836 10.124855 2.553498 15 C 1.296962 4.929701 6.485441 8.868650 2.546497 16 C 5.508601 4.201096 4.381856 12.881028 2.574649 17 C 5.474164 3.649800 4.515862 12.163732 2.547977 18 C 1.379111 6.024211 7.797108 6.865032 4.409202 19 C 6.841466 5.096190 4.853233 14.179835 3.864428 20 C 6.813711 4.639382 4.973813 13.520315 3.842252 21 C 6.043828 2.199906 1.323091 12.288105 3.533514 22 C 2.313861 6.500682 7.980041 7.767277 4.790553 23 C 7.379790 5.254218 5.111415 14.446200 4.328699 24 C 2.457585 6.733420 8.662235 5.389544 5.512606 25 C 6.438288 1.321959 1.355227 11.791768 4.084916 26 C 3.735690 7.968356 9.812827 4.831761 6.815849 27 C 2.839507 6.454538 8.557704 4.833002 5.541285 28 C 4.873150 8.813178 10.737631 3.509158 7.908014 29 C 4.222195 7.466503 9.599572 3.510363 6.834878 30 C 5.068685 8.590504 10.641417 2.595248 7.917361 31 C 6.469993 9.720476 11.787061 1.159870 9.238550 32 H 3.327668 4.962013 5.977790 10.939025 2.141143 33 H 2.956096 2.719299 4.199482 9.353994 2.163951 34 H 3.981854 3.304716 3.917247 10.983665 2.197569 35 H 2.805763 5.332637 7.109198 9.341795 2.828502 36 H 4.067424 5.511451 6.830735 11.087191 2.770797 37 H 3.275208 6.411635 7.883459 10.193586 3.500324 38 H 3.766394 1.995264 4.085613 9.642659 1.934788 39 H 5.244079 3.549135 4.836510 11.459459 2.711752 40 H 7.577356 5.917027 5.377156 15.022853 4.726189 41 H 7.553291 5.225414 5.579035 13.927129 4.711021 42 H 6.368379 3.227688 2.152230 12.883650 3.923946 43 H 3.356289 7.348533 8.726879 7.732301 5.806797 44 H 7.160880 2.101082 2.149991 11.991452 4.924085 45 H 4.091001 8.426258 10.123763 5.633805 7.124238 46 H 2.469244 5.639910 7.809908 5.651286 4.737302 47 H 5.836275 9.794346 11.659156 3.490955 8.896544 48 H 4.854579 7.550352 9.738164 3.492779 7.147243 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526381 2.528627 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897981 3.869875 2.494856 0.000000 16 C 3.169239 3.087472 1.393743 3.845183 4.491898 17 C 3.563898 3.640752 1.394828 3.624645 4.910490 18 C 3.672389 4.405024 5.888323 4.292732 2.217552 19 C 4.449006 4.387778 2.448857 4.867468 5.831143 20 C 4.741678 4.800305 2.438388 4.687035 6.166238 21 C 4.828877 2.528658 3.455455 6.032664 5.411095 22 C 3.915542 4.546489 6.180031 4.770687 2.436423 23 C 5.074817 5.075020 2.792775 5.196203 6.528074 24 C 4.939853 5.514848 7.018389 5.351143 3.585405 25 C 5.612359 3.474526 4.081982 6.530923 6.171126 26 C 6.159702 6.694664 8.324101 6.587900 4.722646 27 C 5.222601 5.699423 7.004499 5.437932 4.124359 28 C 7.352875 7.806932 9.420979 7.672589 5.972198 29 C 6.583869 6.968923 8.272469 6.705623 5.509125 30 C 7.536222 7.927330 9.399572 7.724864 6.301896 31 C 8.916899 9.250522 10.701063 9.038776 7.719117 32 H 1.093512 2.822681 2.633233 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181556 2.622864 34 H 2.745295 1.089039 2.864452 4.224428 3.066519 35 H 2.166711 4.187891 3.544131 1.090489 2.753589 36 H 2.171135 4.245993 2.706856 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223913 2.423019 2.715569 3.777943 3.753998 39 H 3.748991 3.882329 2.129819 3.624599 4.935210 40 H 5.163151 5.067389 3.424257 5.650352 6.474469 41 H 5.621914 5.709024 3.422468 5.387510 7.021645 42 H 4.986069 2.864564 3.751037 6.271501 5.564676 43 H 4.950589 5.417291 7.179498 5.814151 3.496140 44 H 6.467928 4.457618 4.880114 7.254458 7.021481 45 H 6.339184 6.913946 8.605734 6.862263 4.846729 46 H 4.577667 5.051630 6.142360 4.721117 3.722661 47 H 8.289014 8.733349 10.412801 8.629335 6.866483 48 H 7.050431 7.368045 8.507780 7.059220 6.142047 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628674 6.794995 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133712 2.424378 0.000000 21 C 3.505443 4.151556 6.832433 4.226499 4.784627 22 C 6.653274 7.278622 1.367481 8.008328 8.548315 23 C 2.365040 2.384272 8.633715 1.386027 1.385010 24 C 7.897795 7.767523 1.475717 9.251492 9.140418 25 C 4.677885 4.178479 7.308241 5.290129 4.840825 26 C 9.121712 9.132128 2.510229 10.487121 10.499419 27 C 8.069236 7.525552 2.483456 9.376060 8.903920 28 C 10.310126 10.120149 3.780600 11.668329 11.500411 29 C 9.387486 8.690658 3.763104 10.676154 10.057460 30 C 10.430777 9.924642 4.269820 11.755846 11.302142 31 C 11.778230 11.143844 5.705174 13.088321 12.510929 32 H 2.753044 3.846034 4.310333 3.981408 4.815978 33 H 4.137736 4.473033 3.612468 5.461309 5.725215 34 H 2.924305 4.162985 4.688535 4.204475 5.161145 35 H 4.570992 3.833099 4.107392 5.593210 4.990922 36 H 3.385776 3.000746 5.355826 4.171976 3.851582 37 H 4.564688 4.627175 4.322445 5.532270 5.581753 38 H 3.997822 2.877100 4.909826 5.046621 4.191057 39 H 3.350238 1.082998 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405895 4.636722 7.082422 4.054143 5.150447 43 H 7.570227 8.315722 2.212042 8.914955 9.572486 44 H 5.562457 4.717736 8.035624 6.057818 5.271274 45 H 9.260548 9.533791 2.740512 10.626432 10.873818 46 H 7.291171 6.553948 2.671806 8.555908 7.924031 47 H 11.250135 11.155543 4.655326 12.615961 12.533509 48 H 9.712303 8.760998 4.630356 10.947181 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794166 8.841906 0.000000 24 C 7.834470 2.538385 9.781421 0.000000 25 C 2.090524 7.713371 5.337657 8.010201 0.000000 26 C 8.959518 3.032863 11.088839 1.400356 9.212500 27 C 7.902053 3.763361 9.718273 1.400137 7.715825 28 C 9.988486 4.412962 12.186720 2.421562 10.029696 29 C 9.048462 4.946546 10.948241 2.421653 8.669267 30 C 10.029659 5.208994 12.124593 2.794298 9.784437 31 C 11.260874 6.620425 13.396119 4.229675 10.863928 32 H 4.832237 4.221900 4.843590 5.693702 5.970233 33 H 3.240223 3.838570 6.111545 4.607110 3.883937 34 H 2.645196 4.510086 5.149845 5.945677 4.135850 35 H 6.341665 4.878593 5.739973 4.914672 6.512262 36 H 6.020834 5.792175 4.341071 6.411279 6.495002 37 H 6.910526 4.658418 5.957320 5.393490 7.551774 38 H 3.706808 5.654427 5.090484 5.583100 3.187851 39 H 4.603524 7.258909 3.369686 7.386743 4.193953 40 H 4.714002 8.513580 2.161183 9.971224 6.017709 41 H 5.591666 9.418318 2.143918 9.810258 5.318404 42 H 1.080340 6.927801 4.875619 8.203894 3.149902 43 H 7.620473 1.079855 9.811899 2.943062 8.517529 44 H 3.134654 8.551758 5.900642 8.601797 1.080361 45 H 9.176211 2.746015 11.343086 2.161945 9.653973 46 H 7.212709 4.024187 8.803110 2.146125 6.907752 47 H 10.888792 5.076798 13.182735 3.404426 10.992161 48 H 9.315684 5.884815 11.089128 3.404744 8.698289 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804703 6.146853 8.074006 7.525295 8.390100 33 H 5.748079 4.814916 6.820934 6.052551 6.952332 34 H 7.012001 6.349658 8.218273 7.659077 8.504178 35 H 6.209156 4.755903 7.159609 5.936278 7.043536 36 H 7.668902 6.417833 8.736815 7.656050 8.732646 37 H 6.493893 5.651991 7.607643 6.898632 7.785638 38 H 6.942372 5.169672 7.782341 6.244685 7.480552 39 H 8.779721 6.966939 9.660040 8.039433 9.332346 40 H 11.148909 10.203307 12.378832 11.530628 12.554969 41 H 11.191967 9.446558 12.120304 10.521565 11.816802 42 H 9.260692 8.437754 10.372087 9.642004 10.546148 43 H 2.930869 4.299461 4.259556 5.300426 5.284315 44 H 9.807652 8.157022 10.517478 8.991192 10.145378 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266225 3.314928 0.000000 34 H 9.868207 2.595275 1.778606 0.000000 35 H 8.292850 3.058508 4.276892 4.727824 0.000000 36 H 10.020053 2.493838 4.742107 4.532879 1.776047 37 H 9.104557 2.475474 4.896661 4.856702 1.774497 38 H 8.646898 4.034885 2.568283 3.478302 3.477087 39 H 10.482642 4.300033 4.508526 4.619390 3.513582 40 H 13.914123 4.513237 6.141341 4.679420 6.470459 41 H 12.962098 5.791014 6.572848 6.161522 5.545206 42 H 11.825748 4.755011 3.634096 2.541515 6.740118 43 H 6.624508 5.157611 4.669534 5.284458 5.936711 44 H 11.129524 6.907425 4.773925 5.187479 7.119733 45 H 4.583950 6.830173 6.005127 7.066095 6.642477 46 H 4.598457 5.585200 4.269082 5.814472 3.952279 47 H 2.675066 8.948869 7.736492 9.076926 8.160353 48 H 2.675715 8.056737 6.502674 8.162187 6.180851 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976539 4.813241 0.000000 39 H 3.139642 4.681510 2.399560 0.000000 40 H 4.982764 6.188899 6.023444 4.948185 0.000000 41 H 4.513138 6.280384 4.739073 2.495003 4.297511 42 H 6.247167 7.042438 4.523542 5.259611 4.309737 43 H 6.831108 5.625369 6.642835 8.316925 9.352778 44 H 7.182418 8.308148 3.712041 4.569638 6.816097 45 H 7.950331 6.657726 7.495668 9.291907 11.200521 46 H 5.623887 5.094901 4.210610 5.939487 9.435404 47 H 9.705740 8.494641 8.828939 10.721142 13.289276 48 H 7.925118 7.345280 6.299266 8.004437 11.858897 41 42 43 44 45 41 H 0.000000 42 H 6.047938 0.000000 43 H 10.461526 7.598379 0.000000 44 H 5.549849 4.165655 9.358876 0.000000 45 H 11.635800 9.355332 2.296827 10.330759 0.000000 46 H 8.422872 7.817555 4.765041 7.319166 4.294303 47 H 13.173599 11.225853 4.717136 11.490029 2.455648 48 H 10.456952 10.002963 6.316371 8.896956 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4203240529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3781910214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2285 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000364 -0.000002993 -0.000002076 2 9 0.000000284 -0.000002031 -0.000000489 3 9 -0.000000477 0.000001684 0.000000168 4 8 -0.000000215 0.000001559 0.000000331 5 7 0.000000083 -0.000000513 0.000002536 6 7 0.000000033 -0.000000412 -0.000001331 7 7 -0.000000057 0.000000331 0.000003897 8 7 -0.000000128 -0.000000324 0.000004707 9 7 -0.000000196 0.000001745 -0.000000325 10 6 -0.000000079 0.000000172 0.000000428 11 6 0.000000134 -0.000000327 -0.000001493 12 6 0.000000054 -0.000000982 0.000001073 13 6 -0.000000219 0.000000447 0.000000206 14 6 -0.000000197 0.000000955 -0.000002676 15 6 0.000000023 -0.000001099 -0.000001579 16 6 0.000000371 -0.000000525 -0.000000117 17 6 -0.000000400 0.000002127 0.000000370 18 6 0.000000340 -0.000001209 -0.000001396 19 6 -0.000000254 -0.000000245 -0.000000305 20 6 -0.000000364 0.000002498 0.000000428 21 6 0.000000725 -0.000002083 0.000003566 22 6 0.000000433 -0.000002735 -0.000001862 23 6 0.000000135 0.000001258 0.000000447 24 6 0.000000001 -0.000000712 -0.000001311 25 6 0.000000233 0.000000370 0.000004719 26 6 0.000000166 -0.000001427 -0.000001690 27 6 -0.000000138 0.000000781 -0.000000526 28 6 0.000000147 -0.000000876 -0.000001557 29 6 -0.000000078 0.000001480 -0.000000227 30 6 0.000000015 0.000000588 -0.000000765 31 6 -0.000000466 0.000001198 -0.000000341 32 1 0.000000220 -0.000001271 -0.000001917 33 1 0.000000144 -0.000001319 0.000001381 34 1 0.000000383 -0.000002263 0.000000871 35 1 -0.000000325 0.000001872 -0.000002341 36 1 -0.000000279 0.000001503 -0.000002679 37 1 -0.000000145 0.000000599 -0.000003854 38 1 -0.000000112 0.000001581 0.000001670 39 1 -0.000000427 0.000002983 0.000000674 40 1 0.000000221 -0.000001118 -0.000000263 41 1 -0.000000569 0.000003653 0.000000713 42 1 0.000000264 -0.000002472 0.000003239 43 1 0.000000560 -0.000003757 -0.000001941 44 1 -0.000000160 0.000001449 0.000005631 45 1 0.000000386 -0.000002682 -0.000002142 46 1 -0.000000223 0.000001513 -0.000000304 47 1 0.000000192 -0.000001580 -0.000001713 48 1 -0.000000403 0.000002604 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000104 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= -2.09D-11 DEPred=-2.17D-11 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.23320986D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27910 0.72090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91026 -0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 -0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 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0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.583657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707159 2.595523 2 9 0 -3.549898 -0.986196 1.770223 3 9 0 -6.992739 -0.953913 -1.394647 4 8 0 -0.814903 0.232446 -1.269237 5 7 0 -2.113580 2.018090 0.699629 6 7 0 1.554224 -1.055083 0.250590 7 7 0 -1.845277 2.724876 -0.422853 8 7 0 -3.653222 3.571449 0.626003 9 7 0 8.627926 0.999085 -1.668054 10 6 0 -1.513027 -0.224069 -0.137174 11 6 0 -0.879508 -1.583714 0.285873 12 6 0 -1.361768 0.816098 1.000563 13 6 0 -2.998514 -0.432739 -0.467571 14 6 0 -0.817902 -2.562583 -0.891167 15 6 0 0.487903 -1.412406 0.896646 16 6 0 -3.943213 -0.798689 0.489583 17 6 0 -3.470739 -0.253419 -1.767723 18 6 0 2.656778 -0.986638 1.076203 19 6 0 -5.286718 -0.979841 0.211914 20 6 0 -4.810259 -0.424978 -2.099519 21 6 0 -3.197472 2.528945 1.301318 22 6 0 2.414575 -1.304228 2.384056 23 6 0 -5.696310 -0.785239 -1.097831 24 6 0 3.951391 -0.574436 0.500178 25 6 0 -2.795494 3.643929 -0.420749 26 6 0 5.149805 -0.724952 1.208800 27 6 0 3.986503 -0.017499 -0.783945 28 6 0 6.354436 -0.319946 0.656939 29 6 0 5.185925 0.388993 -1.347017 30 6 0 6.375595 0.240381 -0.625613 31 6 0 7.621236 0.659762 -1.202508 32 1 0 -1.532496 -2.000839 1.057483 33 1 0 -0.306839 1.078883 1.099803 34 1 0 -1.726875 0.428216 1.950432 35 1 0 -0.157128 -2.177702 -1.668604 36 1 0 -1.813200 -2.713675 -1.315763 37 1 0 -0.436498 -3.528731 -0.552579 38 1 0 -1.008376 1.180214 -1.368728 39 1 0 -2.756871 0.021693 -2.534266 40 1 0 -5.984098 -1.260537 0.990705 41 1 0 -5.164528 -0.283367 -3.113202 42 1 0 -3.605897 2.119159 2.213677 43 1 0 3.099187 -1.311092 3.219129 44 1 0 -2.864364 4.390447 -1.198663 45 1 0 5.151023 -1.173141 2.196185 46 1 0 3.059582 0.094182 -1.333801 47 1 0 7.278065 -0.441172 1.211235 48 1 0 5.205109 0.821951 -2.340697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447083 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602055 4.266568 6.291966 0.000000 5 N 5.072439 3.497844 6.084817 2.958297 0.000000 6 N 2.560201 5.325983 8.704460 3.095217 4.806122 7 N 5.961648 4.635447 6.401112 2.826702 1.353329 8 N 7.156791 4.700217 5.976145 4.774613 2.188342 9 N 9.349082 12.808688 15.744654 9.482290 11.046458 10 C 3.851501 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113086 6.371216 2.391856 3.829768 12 C 3.662353 2.937440 6.370071 2.406595 1.449333 13 C 5.013331 2.370245 4.133392 2.419358 2.855176 14 C 3.921566 4.126959 6.400775 2.820484 5.019161 15 C 1.745602 4.153147 7.837107 3.015607 4.309852 16 C 5.232683 1.352736 3.588039 3.734034 3.365401 17 C 6.249067 3.613902 3.610314 2.745545 3.617936 18 C 2.534771 6.245357 9.960891 4.363465 5.650355 19 C 6.540181 2.333433 2.343548 4.864214 4.392524 20 C 7.397009 4.108330 2.353686 4.133333 4.590849 21 C 5.939824 3.563747 5.813999 4.190262 1.340830 22 C 1.715963 6.004405 10.143909 5.112480 5.863385 23 C 7.495023 3.587925 1.340626 4.989308 4.891368 24 C 3.982235 7.619180 11.113431 5.147761 6.598851 25 C 7.097459 5.177600 6.301230 4.034959 2.088925 26 C 4.707196 8.721713 12.420618 6.529550 7.780764 27 C 4.968476 8.016201 11.036013 4.832337 6.599668 28 C 6.081088 9.988950 13.518802 7.444106 8.784960 29 C 6.286959 9.376723 12.252573 6.003374 7.754063 30 C 6.760398 10.283965 13.443590 7.219251 8.773973 31 C 8.191657 11.676495 14.704052 8.447218 10.011484 32 H 2.776252 2.367997 6.076450 3.303956 4.076458 33 H 3.337282 3.902749 7.419960 2.566503 2.075226 34 H 3.340772 2.314401 6.389770 3.352057 2.059550 35 H 4.386958 4.975551 6.949698 2.530015 5.200087 36 H 4.788825 3.940001 5.470887 3.111011 5.151857 37 H 3.828889 4.642538 7.093875 3.847497 5.928562 38 H 5.213400 4.583195 6.353564 0.972417 2.490304 39 H 6.455415 4.491476 4.493676 2.327220 3.854544 40 H 6.946829 2.570650 2.607926 5.835830 5.080850 41 H 8.349690 5.191227 2.597194 4.752421 5.398396 42 H 5.817903 3.137358 5.825330 4.845619 2.128278 43 H 2.453023 6.812872 11.102319 6.152076 6.678643 44 H 8.044439 6.180010 6.756040 4.636188 3.129739 45 H 4.441317 8.713347 12.665429 7.041101 8.074533 46 H 4.896148 7.381558 10.106996 3.877489 5.881994 47 H 6.782588 10.856072 14.515832 8.491327 9.721764 48 H 7.107828 9.839675 12.362694 6.142970 8.014832 6 7 8 9 10 6 N 0.000000 7 N 5.128179 0.000000 8 N 6.975903 2.255094 0.000000 9 N 7.611705 10.687229 12.755640 0.000000 10 C 3.201402 2.981321 4.423667 10.328534 0.000000 11 C 2.490733 4.472018 5.863862 10.043903 1.558509 12 C 3.544966 2.429676 3.603195 10.341614 1.548958 13 C 4.650859 3.361917 4.202151 11.775627 1.536026 14 C 3.033669 5.406665 6.925834 10.124855 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546497 16 C 5.508600 4.201117 4.381873 12.881030 2.574649 17 C 5.474167 3.649800 4.515843 12.163733 2.547977 18 C 1.379111 6.024201 7.797110 6.865032 4.409203 19 C 6.841466 5.096212 4.853248 14.179836 3.864428 20 C 6.813714 4.639386 4.973794 13.520316 3.842252 21 C 6.043832 2.199906 1.323092 12.288112 3.533511 22 C 2.313862 6.500674 7.980046 7.767276 4.790554 23 C 7.379790 5.254232 5.111413 14.446201 4.328699 24 C 2.457585 6.733409 8.662235 5.389544 5.512607 25 C 6.438281 1.321959 1.355227 11.791755 4.084917 26 C 3.735687 7.968361 9.812848 4.831761 6.815854 27 C 2.839510 6.454507 8.557680 4.833002 5.541282 28 C 4.873148 8.813182 10.737649 3.509158 7.908020 29 C 4.222198 7.466474 9.599550 3.510363 6.834876 30 C 5.068685 8.590493 10.641415 2.595248 7.917363 31 C 6.469993 9.720464 11.787059 1.159870 9.238552 32 H 3.327668 4.962016 5.977795 10.939025 2.141143 33 H 2.956100 2.719295 4.199482 9.354006 2.163952 34 H 3.981865 3.304716 3.917248 10.983680 2.197568 35 H 2.805763 5.332636 7.109193 9.341796 2.828502 36 H 4.067424 5.511456 6.830733 11.087192 2.770796 37 H 3.275208 6.411636 7.883458 10.193585 3.500324 38 H 3.766386 1.995260 4.085605 9.642651 1.934789 39 H 5.244083 3.549122 4.836478 11.459460 2.711752 40 H 7.577354 5.917052 5.377182 15.022854 4.726189 41 H 7.553295 5.225412 5.579006 13.927129 4.711021 42 H 6.368389 3.227688 2.152230 12.883666 3.923943 43 H 3.356289 7.348523 8.726885 7.732298 5.806798 44 H 7.160869 2.101082 2.149991 11.991430 4.924086 45 H 4.090995 8.426275 10.123800 5.633806 7.124245 46 H 2.469252 5.639859 7.809862 5.651286 4.737293 47 H 5.836272 9.794359 11.659187 3.490956 8.896551 48 H 4.854583 7.550310 9.738124 3.492779 7.147238 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869875 2.494856 0.000000 16 C 3.169235 3.087474 1.393743 3.845173 4.491897 17 C 3.563905 3.640745 1.394828 3.624656 4.910494 18 C 3.672389 4.405030 5.888325 4.292732 2.217552 19 C 4.449004 4.387778 2.448857 4.867461 5.831142 20 C 4.741684 4.800298 2.438388 4.687044 6.166242 21 C 4.828877 2.528658 3.455450 6.032661 5.411099 22 C 3.915542 4.546494 6.180033 4.770686 2.436423 23 C 5.074819 5.075016 2.792774 5.196203 6.528076 24 C 4.939854 5.514855 7.018390 5.351142 3.585405 25 C 5.612359 3.474526 4.081989 6.530923 6.171122 26 C 6.159698 6.694683 8.324104 6.587888 4.722644 27 C 5.222605 5.699417 7.004497 5.437945 4.124361 28 C 7.352873 7.806950 9.420982 7.672580 5.972197 29 C 6.583873 6.968919 8.272467 6.705635 5.509127 30 C 7.536222 7.927338 9.399574 7.724864 6.301896 31 C 8.916900 9.250531 10.701064 9.038777 7.719117 32 H 1.093512 2.822679 2.633236 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622862 34 H 2.745297 1.089039 2.864446 4.224428 3.066528 35 H 2.166711 4.187893 3.544129 1.090488 2.753589 36 H 2.171135 4.245992 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223912 2.423016 2.715576 3.777945 3.753991 39 H 3.749001 3.882320 2.129819 3.624618 4.935216 40 H 5.163146 5.067391 3.424257 5.650340 6.474466 41 H 5.621922 5.709016 3.422468 5.387525 7.021651 42 H 4.986071 2.864565 3.751026 6.271497 5.564685 43 H 4.950589 5.417296 7.179500 5.814151 3.496140 44 H 6.467928 4.457618 4.880124 7.254459 7.021475 45 H 6.339177 6.913974 8.605739 6.862241 4.846725 46 H 4.577675 5.051609 6.142355 4.721144 3.722665 47 H 8.289010 8.733374 10.412806 8.629319 6.866481 48 H 7.050436 7.368034 8.507777 7.059240 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628674 6.794997 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505452 4.151534 6.832441 4.226504 4.784604 22 C 6.653275 7.278625 1.367481 8.008330 8.548319 23 C 2.365040 2.384272 8.633717 1.386026 1.385010 24 C 7.897795 7.767525 1.475717 9.251492 9.140420 25 C 4.677908 4.178471 7.308234 5.290153 4.840821 26 C 9.121715 9.132131 2.510229 10.487124 10.499421 27 C 8.069233 7.525552 2.483456 9.376058 8.903920 28 C 10.310129 10.120151 3.780600 11.668332 11.500413 29 C 9.387484 8.690657 3.763103 10.676153 10.057460 30 C 10.430778 9.924643 4.269819 11.755847 11.302143 31 C 11.778231 11.143845 5.705173 13.088322 12.510929 32 H 2.753040 3.846043 4.310333 3.981407 4.815987 33 H 4.137737 4.473030 3.612472 5.461309 5.725212 34 H 2.924300 4.162975 4.688550 4.204469 5.161134 35 H 4.570983 3.833107 4.107392 5.593203 4.990928 36 H 3.385763 3.000760 5.355825 4.171966 3.851593 37 H 4.564677 4.627187 4.322444 5.532262 5.581764 38 H 3.997830 2.877105 4.909816 5.046630 4.191063 39 H 3.350238 1.082998 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163362 8.900479 3.399471 1.083103 42 H 3.405895 4.636695 7.082438 4.054136 5.150416 43 H 7.570230 8.315725 2.212041 8.914958 9.572490 44 H 5.562483 4.717733 8.035612 6.057848 5.271277 45 H 9.260553 9.533794 2.740511 10.626436 10.873820 46 H 7.291165 6.553946 2.671806 8.555903 7.924030 47 H 11.250141 11.155546 4.655326 12.615965 12.533512 48 H 9.712299 8.760996 4.630356 10.947178 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794156 8.841909 0.000000 24 C 7.834478 2.538384 9.781422 0.000000 25 C 2.090525 7.713366 5.337669 8.010191 0.000000 26 C 8.959545 3.032865 11.088841 1.400356 9.212510 27 C 7.902038 3.763357 9.718272 1.400137 7.715792 28 C 9.988511 4.412963 12.186722 2.421562 10.029702 29 C 9.048449 4.946543 10.948240 2.421652 8.669235 30 C 10.029666 5.208992 12.124594 2.794297 9.784425 31 C 11.260881 6.620424 13.396120 4.229674 10.863916 32 H 4.832240 4.221900 4.843595 5.693701 5.970238 33 H 3.240224 3.838570 6.111543 4.607118 3.883935 34 H 2.645197 4.510100 5.149835 5.945692 4.135850 35 H 6.341661 4.878593 5.739972 4.914672 6.512258 36 H 6.020829 5.792174 4.341071 6.411279 6.495004 37 H 6.910525 4.658417 5.957321 5.393489 7.551774 38 H 3.706800 5.654418 5.090493 5.583090 3.187844 39 H 4.603494 7.258913 3.369687 7.386745 4.193930 40 H 4.714016 8.513581 2.161183 9.971224 6.017740 41 H 5.591637 9.418323 2.143918 9.810261 5.318391 42 H 1.080340 6.927821 4.875597 8.203910 3.149902 43 H 7.620485 1.079855 9.811903 2.943061 8.517524 44 H 3.134654 8.551748 5.900661 8.601781 1.080361 45 H 9.176252 2.746020 11.343088 2.161945 9.653996 46 H 7.212673 4.024182 8.803108 2.146125 6.907697 47 H 10.888828 5.076800 13.182738 3.404426 10.992179 48 H 9.315657 5.884812 11.089126 3.404743 8.698241 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804700 6.146856 8.074003 7.525297 8.390100 33 H 5.748101 4.814908 6.820955 6.052548 6.952343 34 H 7.012029 6.349659 8.218300 7.659081 8.504193 35 H 6.209144 4.755919 7.159599 5.936291 7.043537 36 H 7.668891 6.417846 8.736805 7.656062 8.732647 37 H 6.493875 5.652009 7.607628 6.898647 7.785637 38 H 6.942371 5.169652 7.782339 6.244668 7.480544 39 H 8.779724 6.966940 9.660042 8.039433 9.332348 40 H 11.148911 10.203304 12.378834 11.530625 12.554969 41 H 11.191969 9.446559 12.120306 10.521567 11.816804 42 H 9.260728 8.437748 10.372121 9.642000 10.546164 43 H 2.930873 4.299455 4.259558 5.300420 5.284312 44 H 9.807655 8.156982 10.517477 8.991151 10.145357 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266237 3.314923 0.000000 34 H 9.868223 2.595275 1.778606 0.000000 35 H 8.292851 3.058508 4.276896 4.727826 0.000000 36 H 10.020054 2.493837 4.742107 4.532876 1.776047 37 H 9.104556 2.475473 4.896660 4.856704 1.774497 38 H 8.646890 4.034885 2.568282 3.478299 3.477089 39 H 10.482643 4.300045 4.508522 4.619380 3.513598 40 H 13.914124 4.513232 6.141341 4.679414 6.470448 41 H 12.962099 5.791025 6.572844 6.161510 5.545216 42 H 11.825764 4.755014 3.634099 2.541517 6.740114 43 H 6.624505 5.157612 4.669532 5.284473 5.936711 44 H 11.129503 6.907430 4.773923 5.187480 7.119730 45 H 4.583951 6.830165 6.005158 7.066132 6.642455 46 H 4.598457 5.585206 4.269058 5.814459 3.952312 47 H 2.675066 8.948865 7.736520 9.076959 8.160337 48 H 2.675715 8.056742 6.502663 8.162182 6.180874 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139665 4.681530 2.399559 0.000000 40 H 4.982749 6.188885 6.023454 4.948185 0.000000 41 H 4.513156 6.280401 4.739078 2.495003 4.297512 42 H 6.247159 7.042438 4.523534 5.259580 4.309739 43 H 6.831108 5.625369 6.642824 8.316928 9.352781 44 H 7.182423 8.308148 3.712035 4.569618 6.816135 45 H 7.950310 6.657695 7.495671 9.291910 11.200524 46 H 5.623913 5.094936 4.210578 5.939486 9.435398 47 H 9.705724 8.494618 8.828941 10.721145 13.289280 48 H 7.925138 7.345306 6.299244 8.004436 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461531 7.598402 0.000000 44 H 5.549843 4.165655 9.358866 0.000000 45 H 11.635802 9.355383 2.296840 10.330776 0.000000 46 H 8.422873 7.817528 4.765032 7.319104 4.294303 47 H 13.173601 11.225899 4.717141 11.490039 2.455649 48 H 10.456953 10.002945 6.316363 8.896898 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200934126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3779603920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000430 -0.000003013 -0.000001981 2 9 0.000000303 -0.000002019 -0.000000387 3 9 -0.000000289 0.000001675 0.000000224 4 8 -0.000000207 0.000001451 0.000000476 5 7 -0.000000020 -0.000000692 0.000002917 6 7 -0.000000013 -0.000000331 -0.000001376 7 7 0.000000073 0.000000495 0.000003308 8 7 0.000000267 -0.000000820 0.000004938 9 7 -0.000000272 0.000001751 -0.000000264 10 6 0.000000007 0.000000128 0.000000058 11 6 0.000000028 -0.000000333 -0.000001547 12 6 0.000000226 -0.000001246 0.000001216 13 6 -0.000000106 0.000000556 0.000000163 14 6 -0.000000198 0.000001000 -0.000002698 15 6 0.000000202 -0.000001054 -0.000001612 16 6 0.000000131 -0.000000523 -0.000000104 17 6 -0.000000358 0.000002058 0.000000365 18 6 0.000000154 -0.000001264 -0.000001489 19 6 -0.000000060 -0.000000196 -0.000000133 20 6 -0.000000343 0.000002460 0.000000458 21 6 0.000000159 -0.000001427 0.000003592 22 6 0.000000399 -0.000002828 -0.000001771 23 6 -0.000000142 0.000001314 0.000000233 24 6 0.000000105 -0.000000678 -0.000001246 25 6 -0.000000017 0.000000524 0.000004809 26 6 0.000000228 -0.000001438 -0.000001622 27 6 -0.000000133 0.000000782 -0.000000651 28 6 0.000000080 -0.000000847 -0.000001373 29 6 -0.000000156 0.000001404 -0.000000345 30 6 -0.000000074 0.000000603 -0.000000770 31 6 -0.000000250 0.000001227 -0.000000452 32 1 0.000000164 -0.000001230 -0.000001898 33 1 0.000000245 -0.000001269 0.000001389 34 1 0.000000339 -0.000002246 0.000000934 35 1 -0.000000326 0.000001885 -0.000002345 36 1 -0.000000265 0.000001508 -0.000002678 37 1 -0.000000145 0.000000613 -0.000003853 38 1 -0.000000196 0.000001549 0.000001669 39 1 -0.000000425 0.000002910 0.000000632 40 1 0.000000175 -0.000001071 -0.000000276 41 1 -0.000000547 0.000003608 0.000000699 42 1 0.000000448 -0.000002462 0.000003108 43 1 0.000000553 -0.000003767 -0.000001940 44 1 -0.000000133 0.000001370 0.000005630 45 1 0.000000370 -0.000002581 -0.000002129 46 1 -0.000000227 0.000001417 -0.000000341 47 1 0.000000204 -0.000001484 -0.000001663 48 1 -0.000000389 0.000002530 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000061 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= 9.55D-12 DEPred=-5.58D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.68095605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61557 0.38443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.934177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707157 2.595522 2 9 0 -3.549897 -0.986225 1.770216 3 9 0 -6.992742 -0.953904 -1.394649 4 8 0 -0.814903 0.232446 -1.269234 5 7 0 -2.113580 2.018086 0.699633 6 7 0 1.554225 -1.055085 0.250588 7 7 0 -1.845269 2.724875 -0.422846 8 7 0 -3.653213 3.571453 0.626006 9 7 0 8.627925 0.999083 -1.668060 10 6 0 -1.513028 -0.224072 -0.137173 11 6 0 -0.879508 -1.583718 0.285871 12 6 0 -1.361773 0.816091 1.000566 13 6 0 -2.998515 -0.432742 -0.467572 14 6 0 -0.817901 -2.562584 -0.891170 15 6 0 0.487903 -1.412408 0.896644 16 6 0 -3.943213 -0.798704 0.489579 17 6 0 -3.470742 -0.253405 -1.767720 18 6 0 2.656777 -0.986637 1.076203 19 6 0 -5.286718 -0.979853 0.211910 20 6 0 -4.810263 -0.424960 -2.099517 21 6 0 -3.197473 2.528945 1.301319 22 6 0 2.414574 -1.304224 2.384056 23 6 0 -5.696312 -0.785234 -1.097833 24 6 0 3.951391 -0.574435 0.500177 25 6 0 -2.795481 3.643934 -0.420742 26 6 0 5.149802 -0.724924 1.208810 27 6 0 3.986506 -0.017527 -0.783959 28 6 0 6.354432 -0.319919 0.656948 29 6 0 5.185928 0.388964 -1.347031 30 6 0 6.375595 0.240380 -0.625616 31 6 0 7.621235 0.659760 -1.202513 32 1 0 -1.532495 -2.000845 1.057481 33 1 0 -0.306844 1.078875 1.099814 34 1 0 -1.726885 0.428208 1.950433 35 1 0 -0.157128 -2.177701 -1.668607 36 1 0 -1.813200 -2.713676 -1.315766 37 1 0 -0.436496 -3.528732 -0.552585 38 1 0 -1.008370 1.180216 -1.368718 39 1 0 -2.756875 0.021717 -2.534261 40 1 0 -5.984097 -1.260560 0.990698 41 1 0 -5.164533 -0.283336 -3.113197 42 1 0 -3.605904 2.119158 2.213675 43 1 0 3.099185 -1.311086 3.219130 44 1 0 -2.864344 4.390454 -1.198653 45 1 0 5.151018 -1.173089 2.196206 46 1 0 3.059588 0.094134 -1.333823 47 1 0 7.278058 -0.441123 1.211253 48 1 0 5.205114 0.821901 -2.340721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602050 4.266568 6.291967 0.000000 5 N 5.072432 3.497863 6.084814 2.958295 0.000000 6 N 2.560201 5.325980 8.704463 3.095216 4.806123 7 N 5.961637 4.635466 6.401117 2.826699 1.353329 8 N 7.156786 4.700247 5.976149 4.774611 2.188342 9 N 9.349083 12.808690 15.744655 9.482289 11.046460 10 C 3.851498 2.892723 5.669318 1.406182 2.467424 11 C 2.835113 3.113078 6.371220 2.391856 3.829769 12 C 3.662347 2.937446 6.370067 2.406595 1.449334 13 C 5.013329 2.370245 4.133392 2.419359 2.855177 14 C 3.921569 4.126946 6.400781 2.820484 5.019161 15 C 1.745602 4.153142 7.837110 3.015606 4.309852 16 C 5.232680 1.352736 3.588040 3.734034 3.365410 17 C 6.249069 3.613902 3.610314 2.745545 3.617926 18 C 2.534771 6.245355 9.960894 4.363462 5.650352 19 C 6.540180 2.333433 2.343548 4.864215 4.392530 20 C 7.397011 4.108330 2.353686 4.133334 4.590840 21 C 5.939822 3.563774 5.813996 4.190261 1.340830 22 C 1.715963 6.004401 10.143911 5.112475 5.863379 23 C 7.495025 3.587924 1.340627 4.989309 4.891365 24 C 3.982235 7.619178 11.113433 5.147760 6.598850 25 C 7.097450 5.177626 6.301239 4.034956 2.088925 26 C 4.707196 8.721709 12.420620 6.529545 7.780751 27 C 4.968478 8.016205 11.036015 4.832340 6.599683 28 C 6.081088 9.988947 13.518803 7.444102 8.784949 29 C 6.286960 9.376728 12.252574 6.003377 7.754076 30 C 6.760399 10.283966 13.443591 7.219250 8.773974 31 C 8.191658 11.676496 14.704052 8.447217 10.011485 32 H 2.776252 2.367986 6.076457 3.303956 4.076460 33 H 3.337270 3.902751 7.419957 2.566506 2.075225 34 H 3.340772 2.314405 6.389762 3.352057 2.059551 35 H 4.386961 4.975541 6.949702 2.530015 5.200087 36 H 4.788826 3.939986 5.470893 3.111012 5.151857 37 H 3.828895 4.642522 7.093883 3.847498 5.928563 38 H 5.213389 4.583202 6.353570 0.972417 2.490300 39 H 6.455418 4.491476 4.493676 2.327220 3.854528 40 H 6.946826 2.570650 2.607927 5.835831 5.080860 41 H 8.349695 5.191226 2.597194 4.752422 5.398382 42 H 5.817906 3.137387 5.825322 4.845619 2.128279 43 H 2.453023 6.812868 11.102320 6.152072 6.678636 44 H 8.044429 6.180037 6.756053 4.636186 3.129739 45 H 4.441317 8.713340 12.665432 7.041095 8.074510 46 H 4.896150 7.381566 10.106998 3.877497 5.882023 47 H 6.782588 10.856067 14.515833 8.491321 9.721746 48 H 7.107830 9.839682 12.362695 6.142976 8.014855 6 7 8 9 10 6 N 0.000000 7 N 5.128174 0.000000 8 N 6.975902 2.255094 0.000000 9 N 7.611705 10.687221 12.755633 0.000000 10 C 3.201403 2.981322 4.423669 10.328536 0.000000 11 C 2.490733 4.472018 5.863866 10.043903 1.558509 12 C 3.544970 2.429676 3.603195 10.341621 1.548957 13 C 4.650861 3.361922 4.202157 11.775627 1.536027 14 C 3.033669 5.406665 6.925838 10.124854 2.553497 15 C 1.296962 4.929691 6.485443 8.868650 2.546497 16 C 5.508599 4.201130 4.381893 12.881030 2.574649 17 C 5.474171 3.649795 4.515835 12.163733 2.547977 18 C 1.379111 6.024192 7.797105 6.865032 4.409202 19 C 6.841466 5.096224 4.853268 14.179837 3.864428 20 C 6.813718 4.639383 4.973787 13.520316 3.842253 21 C 6.043834 2.199906 1.323092 12.288113 3.533513 22 C 2.313861 6.500661 7.980039 7.767277 4.790551 23 C 7.379793 5.254237 5.111418 14.446201 4.328699 24 C 2.457585 6.733400 8.662230 5.389544 5.512608 25 C 6.438276 1.321959 1.355227 11.791744 4.084919 26 C 3.735689 7.968339 9.812828 4.831762 6.815851 27 C 2.839508 6.454515 8.557692 4.833001 5.541287 28 C 4.873150 8.813161 10.737630 3.509159 7.908018 29 C 4.222196 7.466480 9.599559 3.510362 6.834881 30 C 5.068686 8.590485 10.641410 2.595248 7.917365 31 C 6.469993 9.720457 11.787053 1.159870 9.238554 32 H 3.327668 4.962018 5.977803 10.939025 2.141144 33 H 2.956103 2.719294 4.199480 9.354014 2.163952 34 H 3.981873 3.304716 3.917249 10.983692 2.197568 35 H 2.805763 5.332635 7.109194 9.341794 2.828502 36 H 4.067424 5.511458 6.830738 11.087190 2.770796 37 H 3.275208 6.411636 7.883463 10.193582 3.500324 38 H 3.766380 1.995255 4.085601 9.642644 1.934790 39 H 5.244089 3.549107 4.836459 11.459460 2.711752 40 H 7.577353 5.917068 5.377208 15.022855 4.726188 41 H 7.553301 5.225403 5.578990 13.927129 4.711021 42 H 6.368396 3.227688 2.152230 12.883672 3.923945 43 H 3.356289 7.348509 8.726876 7.732301 5.806796 44 H 7.160862 2.101082 2.149991 11.991413 4.924089 45 H 4.090999 8.426243 10.123769 5.633806 7.124240 46 H 2.469247 5.639884 7.809890 5.651285 4.737303 47 H 5.836274 9.794331 11.659159 3.490956 8.896548 48 H 4.854581 7.550328 9.738145 3.492778 7.147246 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845167 4.491895 17 C 3.563912 3.640739 1.394828 3.624667 4.910499 18 C 3.672389 4.405031 5.888325 4.292733 2.217552 19 C 4.449003 4.387778 2.448857 4.867458 5.831142 20 C 4.741691 4.800292 2.438388 4.687055 6.166247 21 C 4.828881 2.528658 3.455452 6.032664 5.411101 22 C 3.915542 4.546491 6.180032 4.770689 2.436423 23 C 5.074822 5.075012 2.792774 5.196208 6.528078 24 C 4.939854 5.514858 7.018390 5.351143 3.585405 25 C 5.612361 3.474526 4.081997 6.530925 6.171119 26 C 6.159701 6.694677 8.324103 6.587897 4.722646 27 C 5.222602 5.699433 7.004500 5.437935 4.124359 28 C 7.352875 7.806946 9.420982 7.672586 5.972198 29 C 6.583871 6.968935 8.272470 6.705626 5.509126 30 C 7.536223 7.927344 9.399575 7.724863 6.301896 31 C 8.916900 9.250537 10.701065 9.038775 7.719117 32 H 1.093512 2.822679 2.633239 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181557 2.622859 34 H 2.745298 1.089040 2.864442 4.224429 3.066533 35 H 2.166711 4.187893 3.544129 1.090488 2.753589 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726464 38 H 3.223911 2.423013 2.715581 3.777947 3.753985 39 H 3.749010 3.882312 2.129819 3.624635 4.935222 40 H 5.163143 5.067391 3.424257 5.650334 6.474464 41 H 5.621931 5.709008 3.422469 5.387540 7.021657 42 H 4.986076 2.864566 3.751027 6.271501 5.564691 43 H 4.950589 5.417292 7.179499 5.814153 3.496140 44 H 6.467930 4.457618 4.880134 7.254461 7.021470 45 H 6.339182 6.913959 8.605737 6.862258 4.846728 46 H 4.577671 5.051636 6.142361 4.721124 3.722662 47 H 8.289013 8.733365 10.412804 8.629330 6.866482 48 H 7.050433 7.368055 8.507782 7.059224 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628674 6.795000 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505467 4.151524 6.832440 4.226515 4.784593 22 C 6.653273 7.278627 1.367481 8.008329 8.548321 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897795 7.767527 1.475717 9.251493 9.140422 25 C 4.677927 4.178466 7.308224 5.290172 4.840818 26 C 9.121713 9.132132 2.510229 10.487123 10.499423 27 C 8.069236 7.525555 2.483456 9.376061 8.903922 28 C 10.310128 10.120152 3.780600 11.668331 11.500415 29 C 9.387487 8.690660 3.763104 10.676155 10.057462 30 C 10.430779 9.924645 4.269820 11.755848 11.302144 31 C 11.778232 11.143845 5.705174 13.088323 12.510930 32 H 2.753038 3.846051 4.310333 3.981408 4.815996 33 H 4.137737 4.473027 3.612471 5.461308 5.725209 34 H 2.924297 4.162967 4.688556 4.204463 5.161125 35 H 4.570978 3.833116 4.107393 5.593200 4.990937 36 H 3.385756 3.000774 5.355826 4.171962 3.851606 37 H 4.564671 4.627199 4.322446 5.532260 5.581777 38 H 3.997837 2.877108 4.909806 5.046638 4.191068 39 H 3.350238 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838909 2.163362 8.900484 3.399471 1.083103 42 H 3.405907 4.636683 7.082442 4.054142 5.150402 43 H 7.570228 8.315726 2.212042 8.914957 9.572491 44 H 5.562504 4.717731 8.035599 6.057870 5.271277 45 H 9.260549 9.533796 2.740512 10.626434 10.873823 46 H 7.291171 6.553950 2.671806 8.555908 7.924032 47 H 11.250138 11.155547 4.655326 12.615963 12.533513 48 H 9.712304 8.760999 4.630356 10.947182 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794154 8.841910 0.000000 24 C 7.834478 2.538385 9.781423 0.000000 25 C 2.090525 7.713354 5.337677 8.010181 0.000000 26 C 8.959532 3.032864 11.088842 1.400356 9.212484 27 C 7.902053 3.763360 9.718274 1.400137 7.715799 28 C 9.988499 4.412963 12.186723 2.421562 10.029678 29 C 9.048463 4.946545 10.948242 2.421652 8.669240 30 C 10.029667 5.208994 12.124595 2.794298 9.784415 31 C 11.260882 6.620425 13.396120 4.229675 10.863905 32 H 4.832247 4.221899 4.843600 5.693701 5.970243 33 H 3.240223 3.838561 6.111540 4.607120 3.883933 34 H 2.645198 4.510104 5.149827 5.945700 4.135851 35 H 6.341662 4.878595 5.739975 4.914673 6.512258 36 H 6.020832 5.792176 4.341076 6.411279 6.495009 37 H 6.910529 4.658422 5.957327 5.393489 7.551776 38 H 3.706796 5.654405 5.090499 5.583081 3.187840 39 H 4.603476 7.258915 3.369687 7.386748 4.193913 40 H 4.714033 8.513579 2.161184 9.971223 6.017765 41 H 5.591619 9.418326 2.143918 9.810264 5.318380 42 H 1.080340 6.927823 4.875590 8.203915 3.149902 43 H 7.620481 1.079855 9.811904 2.943062 8.517510 44 H 3.134654 8.551733 5.900674 8.601766 1.080361 45 H 9.176228 2.746017 11.343090 2.161945 9.653961 46 H 7.212703 4.024186 8.803111 2.146125 6.907721 47 H 10.888809 5.076799 13.182738 3.404426 10.992146 48 H 9.315681 5.884814 11.089128 3.404743 8.698259 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804701 6.146854 8.074005 7.525296 8.390100 33 H 5.748091 4.814929 6.820949 6.052567 6.952350 34 H 7.012028 6.349678 8.218302 7.659100 8.504205 35 H 6.209154 4.755908 7.159607 5.936281 7.043537 36 H 7.668899 6.417837 8.736812 7.656054 8.732646 37 H 6.493888 5.651995 7.607638 6.898634 7.785635 38 H 6.942354 5.169653 7.782325 6.244668 7.480536 39 H 8.779726 6.966942 9.660044 8.039435 9.332349 40 H 11.148909 10.203306 12.378833 11.530628 12.554970 41 H 11.191973 9.446562 12.120309 10.521568 11.816806 42 H 9.260721 8.437768 10.372116 9.642019 10.546170 43 H 2.930871 4.299459 4.259557 5.300424 5.284315 44 H 9.807625 8.156985 10.517447 8.991152 10.145341 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266244 3.314919 0.000000 34 H 9.868234 2.595275 1.778606 0.000000 35 H 8.292850 3.058508 4.276898 4.727828 0.000000 36 H 10.020053 2.493837 4.742106 4.532873 1.776047 37 H 9.104554 2.475472 4.896659 4.856705 1.774497 38 H 8.646883 4.034885 2.568279 3.478297 3.477090 39 H 10.482644 4.300055 4.508518 4.619372 3.513614 40 H 13.914125 4.513230 6.141341 4.679410 6.470442 41 H 12.962100 5.791036 6.572840 6.161499 5.545229 42 H 11.825770 4.755023 3.634099 2.541520 6.740117 43 H 6.624507 5.157611 4.669523 5.284476 5.936714 44 H 11.129486 6.907436 4.773920 5.187480 7.119729 45 H 4.583950 6.830169 6.005137 7.066124 6.642472 46 H 4.598456 5.585203 4.269094 5.814488 3.952288 47 H 2.675066 8.948867 7.736508 9.076956 8.160349 48 H 2.675715 8.056739 6.502691 8.162206 6.180857 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813243 0.000000 39 H 3.139686 4.681548 2.399559 0.000000 40 H 4.982741 6.188878 6.023462 4.948185 0.000000 41 H 4.513175 6.280420 4.739081 2.495004 4.297512 42 H 6.247161 7.042443 4.523532 5.259563 4.309752 43 H 6.831110 5.625373 6.642811 8.316929 9.352779 44 H 7.182429 8.308150 3.712033 4.569602 6.816163 45 H 7.950326 6.657718 7.495651 9.291913 11.200521 46 H 5.623894 5.094909 4.210590 5.939490 9.435403 47 H 9.705735 8.494633 8.828923 10.721146 13.289277 48 H 7.925123 7.345284 6.299251 8.004438 11.858897 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461533 7.598403 0.000000 44 H 5.549835 4.165655 9.358848 0.000000 45 H 11.635808 9.355366 2.296831 10.330736 0.000000 46 H 8.422875 7.817560 4.765038 7.319126 4.294303 47 H 13.173604 11.225887 4.717138 11.490000 2.455648 48 H 10.456953 10.002972 6.316368 8.896912 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833447 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198654792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777324883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3472 810. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003024 -0.000001944 2 9 0.000000308 -0.000001977 -0.000000397 3 9 -0.000000127 0.000001651 0.000000274 4 8 -0.000000240 0.000001357 0.000000565 5 7 0.000000326 -0.000000911 0.000002760 6 7 0.000000163 -0.000000248 -0.000001435 7 7 -0.000000074 0.000000490 0.000003616 8 7 0.000000164 -0.000000745 0.000004807 9 7 -0.000000359 0.000001730 -0.000000210 10 6 -0.000000012 0.000000170 0.000000026 11 6 -0.000000007 -0.000000369 -0.000001586 12 6 0.000000179 -0.000001095 0.000001422 13 6 0.000000003 0.000000593 0.000000082 14 6 -0.000000186 0.000001023 -0.000002686 15 6 0.000000052 -0.000001083 -0.000001527 16 6 -0.000000081 -0.000000530 -0.000000098 17 6 -0.000000245 0.000001992 0.000000466 18 6 0.000000200 -0.000001374 -0.000001482 19 6 0.000000219 -0.000000160 0.000000043 20 6 -0.000000373 0.000002412 0.000000468 21 6 0.000000197 -0.000001318 0.000003569 22 6 0.000000392 -0.000002778 -0.000001884 23 6 -0.000000388 0.000001351 0.000000083 24 6 0.000000084 -0.000000628 -0.000001221 25 6 -0.000000076 0.000000528 0.000004730 26 6 0.000000103 -0.000001581 -0.000001648 27 6 -0.000000143 0.000000837 -0.000000528 28 6 0.000000142 -0.000001023 -0.000001107 29 6 -0.000000541 0.000001506 -0.000000517 30 6 -0.000000274 0.000000547 -0.000000660 31 6 0.000000270 0.000001372 -0.000000699 32 1 0.000000122 -0.000001172 -0.000001932 33 1 0.000000230 -0.000001281 0.000001402 34 1 0.000000358 -0.000002219 0.000000889 35 1 -0.000000308 0.000001894 -0.000002383 36 1 -0.000000265 0.000001511 -0.000002688 37 1 -0.000000148 0.000000616 -0.000003851 38 1 -0.000000269 0.000001548 0.000001591 39 1 -0.000000438 0.000002873 0.000000570 40 1 0.000000122 -0.000001047 -0.000000307 41 1 -0.000000533 0.000003581 0.000000661 42 1 0.000000473 -0.000002540 0.000003171 43 1 0.000000533 -0.000003770 -0.000001946 44 1 -0.000000138 0.000001363 0.000005628 45 1 0.000000396 -0.000002647 -0.000002190 46 1 -0.000000203 0.000001498 -0.000000311 47 1 0.000000269 -0.000001561 -0.000001698 48 1 -0.000000364 0.000002640 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000098 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= -1.36D-12 DEPred=-1.93D-11 R= 7.05D-02 Trust test= 7.05D-02 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.25805366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44600 0.55400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 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0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07434 -0.00000 0.00000 -0.00000 0.00000 2.07434 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 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0.00000 0.00000 0.00000 0.00001 1.20275 D44 -0.90423 0.00000 0.00000 0.00000 0.00001 -0.90422 D45 -0.88652 0.00000 0.00000 0.00000 0.00001 -0.88652 D46 -2.97059 0.00000 0.00000 0.00000 0.00001 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00001 1.20564 D48 -3.06736 0.00000 0.00000 0.00001 0.00001 -3.06735 D49 0.06872 0.00000 0.00001 0.00001 0.00002 0.06873 D50 1.15333 0.00000 0.00000 0.00001 0.00001 1.15334 D51 -1.99378 0.00000 0.00001 0.00001 0.00002 -1.99376 D52 -0.96530 0.00000 0.00000 0.00001 0.00001 -0.96529 D53 2.17078 0.00000 0.00001 0.00001 0.00002 2.17080 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 -0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 -0.00000 -0.00000 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-3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92749 0.00000 0.00001 -0.00000 0.00001 -2.92748 D90 0.21578 0.00000 0.00001 -0.00000 0.00001 0.21579 D91 0.22903 0.00000 0.00001 -0.00000 0.00001 0.22904 D92 -2.91088 0.00000 0.00001 -0.00000 0.00001 -2.91087 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 -0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 -0.00000 0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.310017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707165 2.595520 2 9 0 -3.549899 -0.986186 1.770224 3 9 0 -6.992739 -0.953912 -1.394647 4 8 0 -0.814903 0.232447 -1.269239 5 7 0 -2.113578 2.018090 0.699631 6 7 0 1.554224 -1.055083 0.250588 7 7 0 -1.845281 2.724875 -0.422852 8 7 0 -3.653220 3.571448 0.626013 9 7 0 8.627926 0.999088 -1.668051 10 6 0 -1.513026 -0.224068 -0.137176 11 6 0 -0.879508 -1.583714 0.285869 12 6 0 -1.361765 0.816097 1.000561 13 6 0 -2.998514 -0.432738 -0.467572 14 6 0 -0.817903 -2.562581 -0.891171 15 6 0 0.487902 -1.412408 0.896643 16 6 0 -3.943213 -0.798683 0.489583 17 6 0 -3.470738 -0.253422 -1.767724 18 6 0 2.656777 -0.986640 1.076202 19 6 0 -5.286718 -0.979835 0.211915 20 6 0 -4.810258 -0.424981 -2.099521 21 6 0 -3.197467 2.528945 1.301326 22 6 0 2.414574 -1.304234 2.384054 23 6 0 -5.696310 -0.785237 -1.097832 24 6 0 3.951390 -0.574437 0.500178 25 6 0 -2.795498 3.643929 -0.420744 26 6 0 5.149803 -0.724942 1.208805 27 6 0 3.986504 -0.017511 -0.783950 28 6 0 6.354434 -0.319934 0.656945 29 6 0 5.185927 0.388982 -1.347021 30 6 0 6.375595 0.240382 -0.625612 31 6 0 7.621236 0.659763 -1.202506 32 1 0 -1.532497 -2.000839 1.057479 33 1 0 -0.306835 1.078883 1.099799 34 1 0 -1.726869 0.428215 1.950432 35 1 0 -0.157127 -2.177700 -1.668608 36 1 0 -1.813201 -2.713672 -1.315768 37 1 0 -0.436499 -3.528730 -0.552585 38 1 0 -1.008379 1.180214 -1.368731 39 1 0 -2.756870 0.021686 -2.534269 40 1 0 -5.984099 -1.260528 0.990706 41 1 0 -5.164527 -0.283375 -3.113204 42 1 0 -3.605888 2.119159 2.213687 43 1 0 3.099186 -1.311100 3.219127 44 1 0 -2.864372 4.390446 -1.198657 45 1 0 5.151020 -1.173121 2.196195 46 1 0 3.059585 0.094162 -1.333810 47 1 0 7.278061 -0.441151 1.211245 48 1 0 5.205112 0.821932 -2.340705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447085 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602056 4.266567 6.291965 0.000000 5 N 5.072439 3.497836 6.084818 2.958298 0.000000 6 N 2.560201 5.325984 8.704459 3.095218 4.806121 7 N 5.961651 4.635437 6.401108 2.826703 1.353329 8 N 7.156790 4.700205 5.976147 4.774616 2.188342 9 N 9.349083 12.808687 15.744654 9.482290 11.046456 10 C 3.851502 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113090 6.371215 2.391856 3.829768 12 C 3.662353 2.937437 6.370073 2.406595 1.449334 13 C 5.013330 2.370245 4.133392 2.419358 2.855176 14 C 3.921566 4.126966 6.400775 2.820483 5.019161 15 C 1.745602 4.153149 7.837106 3.015609 4.309852 16 C 5.232683 1.352736 3.588039 3.734033 3.365397 17 C 6.249065 3.613902 3.610313 2.745545 3.617940 18 C 2.534771 6.245357 9.960890 4.363466 5.650354 19 C 6.540181 2.333433 2.343548 4.864214 4.392521 20 C 7.397007 4.108330 2.353686 4.133333 4.590853 21 C 5.939822 3.563737 5.814005 4.190265 1.340830 22 C 1.715963 6.004405 10.143907 5.112481 5.863385 23 C 7.495022 3.587925 1.340626 4.989308 4.891368 24 C 3.982235 7.619179 11.113431 5.147762 6.598850 25 C 7.097461 5.177589 6.301227 4.034961 2.088925 26 C 4.707196 8.721711 12.420617 6.529550 7.780757 27 C 4.968477 8.016202 11.036013 4.832339 6.599673 28 C 6.081088 9.988948 13.518801 7.444105 8.784953 29 C 6.286960 9.376724 12.252573 6.003375 7.754067 30 C 6.760399 10.283964 13.443590 7.219251 8.773971 31 C 8.191657 11.676494 14.704052 8.447218 10.011482 32 H 2.776253 2.368002 6.076448 3.303956 4.076457 33 H 3.337286 3.902748 7.419961 2.566501 2.075226 34 H 3.340769 2.314399 6.389774 3.352057 2.059550 35 H 4.386958 4.975557 6.949698 2.530014 5.200088 36 H 4.788824 3.940009 5.470886 3.111009 5.151857 37 H 3.828889 4.642545 7.093874 3.847497 5.928562 38 H 5.213403 4.583192 6.353561 0.972417 2.490306 39 H 6.455414 4.491476 4.493676 2.327220 3.854551 40 H 6.946829 2.570650 2.607926 5.835830 5.080845 41 H 8.349688 5.191227 2.597195 4.752421 5.398402 42 H 5.817898 3.137350 5.825341 4.845622 2.128278 43 H 2.453023 6.812871 11.102317 6.152078 6.678643 44 H 8.044442 6.179998 6.756033 4.636191 3.129739 45 H 4.441317 8.713345 12.665428 7.041100 8.074522 46 H 4.896149 7.381561 10.106996 3.877493 5.882006 47 H 6.782588 10.856069 14.515831 8.491326 9.721754 48 H 7.107829 9.839676 12.362694 6.142973 8.014840 6 7 8 9 10 6 N 0.000000 7 N 5.128181 0.000000 8 N 6.975902 2.255094 0.000000 9 N 7.611705 10.687232 12.755639 0.000000 10 C 3.201401 2.981320 4.423667 10.328533 0.000000 11 C 2.490733 4.472018 5.863862 10.043903 1.558509 12 C 3.544964 2.429676 3.603195 10.341610 1.548958 13 C 4.650859 3.361914 4.202151 11.775626 1.536026 14 C 3.033669 5.406665 6.925835 10.124856 2.553498 15 C 1.296962 4.929698 6.485442 8.868650 2.546497 16 C 5.508600 4.201109 4.381867 12.881029 2.574649 17 C 5.474166 3.649800 4.515851 12.163733 2.547977 18 C 1.379111 6.024205 7.797109 6.865032 4.409202 19 C 6.841466 5.096204 4.853244 14.179836 3.864428 20 C 6.813712 4.639385 4.973803 13.520316 3.842252 21 C 6.043830 2.199906 1.323091 12.288108 3.533513 22 C 2.313862 6.500678 7.980045 7.767277 4.790554 23 C 7.379790 5.254228 5.111415 14.446201 4.328699 24 C 2.457585 6.733413 8.662234 5.389544 5.512606 25 C 6.438282 1.321959 1.355227 11.791759 4.084917 26 C 3.735688 7.968359 9.812840 4.831761 6.815852 27 C 2.839509 6.454517 8.557687 4.833002 5.541283 28 C 4.873149 8.813180 10.737642 3.509158 7.908018 29 C 4.222197 7.466483 9.599556 3.510363 6.834876 30 C 5.068685 8.590496 10.641414 2.595248 7.917362 31 C 6.469993 9.720468 11.787059 1.159870 9.238551 32 H 3.327668 4.962015 5.977794 10.939025 2.141143 33 H 2.956097 2.719296 4.199482 9.354000 2.163951 34 H 3.981860 3.304716 3.917248 10.983674 2.197569 35 H 2.805763 5.332637 7.109195 9.341796 2.828502 36 H 4.067424 5.511454 6.830734 11.087192 2.770796 37 H 3.275209 6.411636 7.883459 10.193586 3.500324 38 H 3.766388 1.995262 4.085608 9.642654 1.934789 39 H 5.244081 3.549127 4.836491 11.459460 2.711752 40 H 7.577354 5.917043 5.377173 15.022854 4.726189 41 H 7.553294 5.225414 5.579019 13.927130 4.711021 42 H 6.368385 3.227688 2.152230 12.883658 3.923944 43 H 3.356289 7.348528 8.726884 7.732299 5.806799 44 H 7.160872 2.101082 2.149991 11.991437 4.924086 45 H 4.090997 8.426269 10.123786 5.633806 7.124242 46 H 2.469249 5.639876 7.809877 5.651286 4.737296 47 H 5.836273 9.794354 11.659175 3.490956 8.896549 48 H 4.854582 7.550324 9.738136 3.492779 7.147239 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869875 2.494856 0.000000 16 C 3.169237 3.087473 1.393743 3.845177 4.491897 17 C 3.563902 3.640748 1.394828 3.624652 4.910493 18 C 3.672389 4.405027 5.888324 4.292732 2.217552 19 C 4.449004 4.387778 2.448857 4.867463 5.831142 20 C 4.741682 4.800301 2.438388 4.687041 6.166240 21 C 4.828877 2.528658 3.455452 6.032662 5.411098 22 C 3.915542 4.546493 6.180032 4.770686 2.436423 23 C 5.074818 5.075018 2.792774 5.196203 6.528075 24 C 4.939854 5.514852 7.018389 5.351143 3.585405 25 C 5.612359 3.474526 4.081987 6.530923 6.171123 26 C 6.159699 6.694676 8.324103 6.587893 4.722645 27 C 5.222603 5.699418 7.004497 5.437941 4.124360 28 C 7.352874 7.806943 9.420981 7.672583 5.972197 29 C 6.583872 6.968920 8.272467 6.705631 5.509126 30 C 7.536222 7.927334 9.399573 7.724864 6.301896 31 C 8.916900 9.250527 10.701064 9.038777 7.719117 32 H 1.093512 2.822680 2.633235 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181556 2.622863 34 H 2.745296 1.089039 2.864448 4.224428 3.066524 35 H 2.166711 4.187892 3.544130 1.090488 2.753589 36 H 2.171135 4.245992 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223913 2.423017 2.715573 3.777944 3.753993 39 H 3.748997 3.882323 2.129819 3.624610 4.935213 40 H 5.163148 5.067390 3.424257 5.650345 6.474467 41 H 5.621919 5.709019 3.422468 5.387519 7.021649 42 H 4.986070 2.864565 3.751031 6.271499 5.564682 43 H 4.950589 5.417295 7.179499 5.814150 3.496140 44 H 6.467928 4.457618 4.880121 7.254459 7.021477 45 H 6.339180 6.913964 8.605737 6.862249 4.846726 46 H 4.577672 5.051615 6.142357 4.721136 3.722663 47 H 8.289011 8.733365 10.412804 8.629325 6.866482 48 H 7.050435 7.368037 8.507778 7.059234 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628674 6.794996 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505449 4.151544 6.832437 4.226503 4.784614 22 C 6.653275 7.278624 1.367481 8.008329 8.548318 23 C 2.365040 2.384272 8.633716 1.386026 1.385010 24 C 7.897795 7.767524 1.475717 9.251492 9.140419 25 C 4.677900 4.178475 7.308237 5.290145 4.840824 26 C 9.121714 9.132130 2.510229 10.487123 10.499420 27 C 8.069234 7.525552 2.483456 9.376058 8.903920 28 C 10.310128 10.120150 3.780600 11.668331 11.500412 29 C 9.387484 8.690657 3.763103 10.676153 10.057460 30 C 10.430777 9.924643 4.269820 11.755847 11.302142 31 C 11.778230 11.143844 5.705174 13.088321 12.510929 32 H 2.753041 3.846039 4.310333 3.981407 4.815983 33 H 4.137736 4.473031 3.612470 5.461309 5.725214 34 H 2.924302 4.162979 4.688544 4.204471 5.161138 35 H 4.570987 3.833104 4.107392 5.593206 4.990926 36 H 3.385768 3.000754 5.355825 4.171970 3.851588 37 H 4.564681 4.627182 4.322444 5.532265 5.581760 38 H 3.997827 2.877103 4.909819 5.046627 4.191061 39 H 3.350238 1.082998 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405896 4.636706 7.082431 4.054140 5.150429 43 H 7.570229 8.315725 2.212041 8.914957 9.572488 44 H 5.562474 4.717735 8.035617 6.057837 5.271277 45 H 9.260551 9.533793 2.740512 10.626434 10.873819 46 H 7.291167 6.553947 2.671806 8.555905 7.924030 47 H 11.250139 11.155545 4.655326 12.615963 12.533511 48 H 9.712300 8.760997 4.630356 10.947179 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794161 8.841908 0.000000 24 C 7.834474 2.538384 9.781421 0.000000 25 C 2.090525 7.713369 5.337665 8.010194 0.000000 26 C 8.959535 3.032864 11.088840 1.400356 9.212506 27 C 7.902041 3.763359 9.718272 1.400137 7.715803 28 C 9.988501 4.412963 12.186721 2.421562 10.029699 29 C 9.048452 4.946544 10.948240 2.421652 8.669245 30 C 10.029662 5.208993 12.124594 2.794297 9.784429 31 C 11.260877 6.620425 13.396119 4.229675 10.863919 32 H 4.832239 4.221900 4.843593 5.693701 5.970236 33 H 3.240223 3.838571 6.111543 4.607114 3.883935 34 H 2.645197 4.510095 5.149839 5.945685 4.135850 35 H 6.341663 4.878592 5.739973 4.914672 6.512260 36 H 6.020831 5.792174 4.341071 6.411279 6.495003 37 H 6.910525 4.658417 5.957320 5.393490 7.551774 38 H 3.706803 5.654422 5.090490 5.583093 3.187846 39 H 4.603506 7.258912 3.369687 7.386744 4.193939 40 H 4.714012 8.513580 2.161183 9.971223 6.017729 41 H 5.591649 9.418321 2.143918 9.810260 5.318398 42 H 1.080340 6.927814 4.875606 8.203903 3.149902 43 H 7.620482 1.079855 9.811902 2.943061 8.517527 44 H 3.134654 8.551753 5.900655 8.601786 1.080361 45 H 9.176237 2.746018 11.343087 2.161945 9.653988 46 H 7.212684 4.024184 8.803109 2.146125 6.907715 47 H 10.888815 5.076800 13.182736 3.404426 10.992172 48 H 9.315665 5.884813 11.089126 3.404744 8.698257 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454575 1.435378 32 H 6.804701 6.146855 8.074004 7.525297 8.390100 33 H 5.748093 4.814909 6.820947 6.052547 6.952338 34 H 7.012018 6.349657 8.218289 7.659078 8.504187 35 H 6.209148 4.755914 7.159603 5.936287 7.043537 36 H 7.668895 6.417842 8.736809 7.656058 8.732647 37 H 6.493881 5.652004 7.607634 6.898643 7.785638 38 H 6.942371 5.169658 7.782340 6.244673 7.480546 39 H 8.779723 6.966939 9.660041 8.039433 9.332347 40 H 11.148910 10.203305 12.378833 11.530626 12.554969 41 H 11.191968 9.446559 12.120306 10.521566 11.816803 42 H 9.260714 8.437748 10.372108 9.642000 10.546156 43 H 2.930872 4.299457 4.259557 5.300422 5.284313 44 H 9.807654 8.156995 10.517477 8.991165 10.145364 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266231 3.314925 0.000000 34 H 9.868216 2.595275 1.778606 0.000000 35 H 8.292851 3.058508 4.276894 4.727825 0.000000 36 H 10.020055 2.493837 4.742107 4.532877 1.776047 37 H 9.104558 2.475473 4.896660 4.856703 1.774497 38 H 8.646892 4.034885 2.568282 3.478300 3.477089 39 H 10.482643 4.300040 4.508524 4.619384 3.513592 40 H 13.914124 4.513234 6.141341 4.679416 6.470453 41 H 12.962099 5.791020 6.572846 6.161515 5.545212 42 H 11.825756 4.755013 3.634098 2.541517 6.740116 43 H 6.624506 5.157611 4.669534 5.284468 5.936710 44 H 11.129510 6.907428 4.773924 5.187480 7.119731 45 H 4.583950 6.830168 6.005147 7.066118 6.642462 46 H 4.598457 5.585204 4.269064 5.814462 3.952301 47 H 2.675066 8.948866 7.736509 9.076946 8.160342 48 H 2.675715 8.056740 6.502665 8.162182 6.180867 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976543 4.813242 0.000000 39 H 3.139656 4.681522 2.399560 0.000000 40 H 4.982755 6.188890 6.023451 4.948185 0.000000 41 H 4.513148 6.280394 4.739077 2.495003 4.297512 42 H 6.247162 7.042438 4.523538 5.259593 4.309739 43 H 6.831108 5.625368 6.642829 8.316927 9.352780 44 H 7.182421 8.308148 3.712038 4.569626 6.816121 45 H 7.950317 6.657706 7.495670 9.291909 11.200523 46 H 5.623904 5.094925 4.210588 5.939486 9.435400 47 H 9.705730 8.494626 8.828940 10.721144 13.289278 48 H 7.925131 7.345298 6.299251 8.004437 11.858894 41 42 43 44 45 41 H 0.000000 42 H 6.047916 0.000000 43 H 10.461529 7.598394 0.000000 44 H 5.549847 4.165655 9.358871 0.000000 45 H 11.635801 9.355364 2.296835 10.330770 0.000000 46 H 8.422873 7.817536 4.765036 7.319125 4.294303 47 H 13.173601 11.225882 4.717139 11.490035 2.455649 48 H 10.456953 10.002949 6.316366 8.896917 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201401319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3780071096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000392 -0.000003012 -0.000002008 2 9 0.000000296 -0.000002002 -0.000000413 3 9 -0.000000343 0.000001689 0.000000213 4 8 -0.000000205 0.000001474 0.000000447 5 7 0.000000140 -0.000000786 0.000002818 6 7 -0.000000056 -0.000000388 -0.000001305 7 7 -0.000000012 0.000000489 0.000003478 8 7 0.000000182 -0.000000612 0.000004767 9 7 -0.000000270 0.000001750 -0.000000273 10 6 -0.000000009 0.000000148 0.000000217 11 6 0.000000073 -0.000000327 -0.000001508 12 6 0.000000203 -0.000001201 0.000001183 13 6 -0.000000129 0.000000522 0.000000180 14 6 -0.000000184 0.000000985 -0.000002681 15 6 0.000000214 -0.000001043 -0.000001673 16 6 0.000000175 -0.000000543 -0.000000109 17 6 -0.000000383 0.000002076 0.000000345 18 6 0.000000160 -0.000001247 -0.000001517 19 6 -0.000000121 -0.000000200 -0.000000207 20 6 -0.000000367 0.000002458 0.000000463 21 6 0.000000310 -0.000001525 0.000003537 22 6 0.000000428 -0.000002802 -0.000001774 23 6 -0.000000043 0.000001282 0.000000309 24 6 0.000000080 -0.000000685 -0.000001273 25 6 -0.000000041 0.000000470 0.000004855 26 6 0.000000237 -0.000001424 -0.000001627 27 6 -0.000000143 0.000000766 -0.000000631 28 6 0.000000108 -0.000000835 -0.000001442 29 6 -0.000000121 0.000001411 -0.000000309 30 6 -0.000000091 0.000000584 -0.000000734 31 6 -0.000000257 0.000001227 -0.000000445 32 1 0.000000176 -0.000001238 -0.000001911 33 1 0.000000196 -0.000001277 0.000001385 34 1 0.000000357 -0.000002241 0.000000892 35 1 -0.000000325 0.000001878 -0.000002346 36 1 -0.000000275 0.000001502 -0.000002682 37 1 -0.000000146 0.000000608 -0.000003860 38 1 -0.000000178 0.000001576 0.000001654 39 1 -0.000000428 0.000002940 0.000000645 40 1 0.000000192 -0.000001086 -0.000000276 41 1 -0.000000553 0.000003630 0.000000702 42 1 0.000000385 -0.000002501 0.000003188 43 1 0.000000560 -0.000003756 -0.000001929 44 1 -0.000000132 0.000001385 0.000005646 45 1 0.000000369 -0.000002602 -0.000002121 46 1 -0.000000226 0.000001436 -0.000000326 47 1 0.000000196 -0.000001501 -0.000001674 48 1 -0.000000394 0.000002548 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.64D-11 DEPred=-3.31D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.41886650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66454 0.33546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 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0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.854871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707163 2.595520 2 9 0 -3.549897 -0.986199 1.770221 3 9 0 -6.992741 -0.953909 -1.394646 4 8 0 -0.814904 0.232446 -1.269238 5 7 0 -2.113578 2.018089 0.699631 6 7 0 1.554224 -1.055084 0.250588 7 7 0 -1.845277 2.724875 -0.422851 8 7 0 -3.653218 3.571450 0.626011 9 7 0 8.627926 0.999087 -1.668053 10 6 0 -1.513027 -0.224070 -0.137175 11 6 0 -0.879508 -1.583716 0.285870 12 6 0 -1.361767 0.816095 1.000562 13 6 0 -2.998514 -0.432739 -0.467572 14 6 0 -0.817902 -2.562582 -0.891171 15 6 0 0.487903 -1.412408 0.896643 16 6 0 -3.943213 -0.798690 0.489582 17 6 0 -3.470740 -0.253416 -1.767723 18 6 0 2.656777 -0.986640 1.076202 19 6 0 -5.286718 -0.979841 0.211914 20 6 0 -4.810260 -0.424974 -2.099519 21 6 0 -3.197469 2.528945 1.301324 22 6 0 2.414574 -1.304231 2.384054 23 6 0 -5.696311 -0.785236 -1.097831 24 6 0 3.951391 -0.574436 0.500178 25 6 0 -2.795493 3.643930 -0.420744 26 6 0 5.149803 -0.724936 1.208807 27 6 0 3.986505 -0.017516 -0.783953 28 6 0 6.354433 -0.319929 0.656946 29 6 0 5.185927 0.388977 -1.347024 30 6 0 6.375595 0.240382 -0.625613 31 6 0 7.621236 0.659763 -1.202507 32 1 0 -1.532496 -2.000841 1.057479 33 1 0 -0.306838 1.078880 1.099803 34 1 0 -1.726873 0.428213 1.950432 35 1 0 -0.157128 -2.177701 -1.668608 36 1 0 -1.813201 -2.713673 -1.315768 37 1 0 -0.436499 -3.528731 -0.552585 38 1 0 -1.008376 1.180215 -1.368728 39 1 0 -2.756872 0.021696 -2.534266 40 1 0 -5.984098 -1.260538 0.990705 41 1 0 -5.164530 -0.283361 -3.113201 42 1 0 -3.605892 2.119159 2.213683 43 1 0 3.099185 -1.311096 3.219128 44 1 0 -2.864364 4.390448 -1.198657 45 1 0 5.151019 -1.173111 2.196198 46 1 0 3.059586 0.094153 -1.333814 47 1 0 7.278060 -0.441142 1.211248 48 1 0 5.205113 0.821923 -2.340709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602055 4.266568 6.291966 0.000000 5 N 5.072437 3.497845 6.084816 2.958297 0.000000 6 N 2.560201 5.325982 8.704461 3.095217 4.806122 7 N 5.961647 4.635446 6.401110 2.826701 1.353329 8 N 7.156789 4.700219 5.976147 4.774614 2.188342 9 N 9.349083 12.808687 15.744655 9.482290 11.046457 10 C 3.851501 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113086 6.371217 2.391856 3.829768 12 C 3.662352 2.937440 6.370071 2.406595 1.449334 13 C 5.013330 2.370245 4.133392 2.419358 2.855176 14 C 3.921567 4.126959 6.400777 2.820484 5.019161 15 C 1.745602 4.153146 7.837107 3.015608 4.309852 16 C 5.232682 1.352736 3.588040 3.734034 3.365401 17 C 6.249066 3.613902 3.610313 2.745545 3.617936 18 C 2.534771 6.245356 9.960891 4.363465 5.650353 19 C 6.540180 2.333433 2.343548 4.864214 4.392524 20 C 7.397008 4.108330 2.353686 4.133333 4.590848 21 C 5.939822 3.563749 5.814001 4.190264 1.340830 22 C 1.715963 6.004403 10.143908 5.112480 5.863383 23 C 7.495022 3.587925 1.340626 4.989308 4.891367 24 C 3.982235 7.619178 11.113432 5.147762 6.598850 25 C 7.097458 5.177601 6.301230 4.034959 2.088925 26 C 4.707196 8.721710 12.420618 6.529549 7.780755 27 C 4.968477 8.016203 11.036014 4.832340 6.599676 28 C 6.081088 9.988947 13.518802 7.444105 8.784951 29 C 6.286960 9.376725 12.252574 6.003376 7.754069 30 C 6.760399 10.283964 13.443591 7.219251 8.773972 31 C 8.191658 11.676495 14.704053 8.447219 10.011483 32 H 2.776252 2.367996 6.076451 3.303956 4.076458 33 H 3.337282 3.902749 7.419960 2.566503 2.075226 34 H 3.340770 2.314401 6.389770 3.352057 2.059550 35 H 4.386958 4.975551 6.949700 2.530015 5.200087 36 H 4.788825 3.940001 5.470889 3.111010 5.151857 37 H 3.828890 4.642537 7.093877 3.847497 5.928562 38 H 5.213399 4.583195 6.353564 0.972417 2.490304 39 H 6.455415 4.491476 4.493676 2.327220 3.854543 40 H 6.946827 2.570650 2.607926 5.835830 5.080850 41 H 8.349690 5.191227 2.597194 4.752421 5.398395 42 H 5.817901 3.137362 5.825335 4.845621 2.128279 43 H 2.453023 6.812869 11.102318 6.152077 6.678641 44 H 8.044439 6.180010 6.756039 4.636189 3.129739 45 H 4.441317 8.713342 12.665430 7.041099 8.074518 46 H 4.896149 7.381562 10.106998 3.877495 5.882011 47 H 6.782588 10.856067 14.515832 8.491325 9.721751 48 H 7.107829 9.839678 12.362696 6.142974 8.014844 6 7 8 9 10 6 N 0.000000 7 N 5.128179 0.000000 8 N 6.975902 2.255094 0.000000 9 N 7.611705 10.687229 12.755637 0.000000 10 C 3.201402 2.981321 4.423668 10.328534 0.000000 11 C 2.490733 4.472018 5.863863 10.043903 1.558509 12 C 3.544965 2.429676 3.603195 10.341613 1.548958 13 C 4.650859 3.361916 4.202153 11.775627 1.536027 14 C 3.033669 5.406665 6.925836 10.124856 2.553498 15 C 1.296962 4.929696 6.485442 8.868650 2.546497 16 C 5.508600 4.201116 4.381875 12.881030 2.574649 17 C 5.474168 3.649798 4.515845 12.163734 2.547977 18 C 1.379111 6.024201 7.797108 6.865032 4.409202 19 C 6.841466 5.096210 4.853251 14.179836 3.864428 20 C 6.813715 4.639384 4.973797 13.520317 3.842252 21 C 6.043831 2.199906 1.323092 12.288109 3.533513 22 C 2.313862 6.500673 7.980043 7.767277 4.790553 23 C 7.379791 5.254230 5.111416 14.446201 4.328699 24 C 2.457585 6.733409 8.662233 5.389544 5.512607 25 C 6.438280 1.321959 1.355227 11.791754 4.084918 26 C 3.735688 7.968353 9.812836 4.831762 6.815852 27 C 2.839509 6.454516 8.557688 4.833002 5.541284 28 C 4.873149 8.813174 10.737638 3.509159 7.908018 29 C 4.222197 7.466482 9.599557 3.510363 6.834877 30 C 5.068685 8.590492 10.641413 2.595248 7.917363 31 C 6.469993 9.720464 11.787057 1.159870 9.238552 32 H 3.327668 4.962016 5.977797 10.939025 2.141144 33 H 2.956099 2.719296 4.199481 9.354004 2.163951 34 H 3.981864 3.304716 3.917248 10.983679 2.197568 35 H 2.805763 5.332636 7.109195 9.341796 2.828502 36 H 4.067424 5.511455 6.830735 11.087192 2.770796 37 H 3.275209 6.411636 7.883460 10.193586 3.500324 38 H 3.766386 1.995260 4.085606 9.642651 1.934789 39 H 5.244085 3.549120 4.836480 11.459461 2.711752 40 H 7.577354 5.917051 5.377184 15.022854 4.726189 41 H 7.553297 5.225410 5.579009 13.927131 4.711021 42 H 6.368388 3.227688 2.152230 12.883662 3.923945 43 H 3.356289 7.348523 8.726882 7.732300 5.806798 44 H 7.160869 2.101082 2.149991 11.991429 4.924086 45 H 4.090998 8.426261 10.123781 5.633806 7.124242 46 H 2.469249 5.639879 7.809881 5.651286 4.737298 47 H 5.836274 9.794347 11.659170 3.490956 8.896549 48 H 4.854582 7.550325 9.738139 3.492779 7.147242 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494856 0.000000 16 C 3.169235 3.087474 1.393743 3.845174 4.491896 17 C 3.563905 3.640745 1.394828 3.624657 4.910495 18 C 3.672389 4.405028 5.888325 4.292732 2.217552 19 C 4.449004 4.387778 2.448857 4.867462 5.831142 20 C 4.741685 4.800298 2.438388 4.687046 6.166242 21 C 4.828878 2.528658 3.455452 6.032663 5.411099 22 C 3.915542 4.546492 6.180032 4.770687 2.436423 23 C 5.074819 5.075016 2.792774 5.196205 6.528076 24 C 4.939854 5.514854 7.018390 5.351143 3.585405 25 C 5.612360 3.474526 4.081990 6.530924 6.171122 26 C 6.159700 6.694676 8.324103 6.587895 4.722645 27 C 5.222603 5.699422 7.004498 5.437940 4.124360 28 C 7.352874 7.806944 9.420981 7.672585 5.972198 29 C 6.583872 6.968924 8.272469 6.705630 5.509126 30 C 7.536222 7.927336 9.399574 7.724864 6.301896 31 C 8.916900 9.250530 10.701065 9.038777 7.719117 32 H 1.093512 2.822680 2.633236 2.150217 2.110482 33 H 2.842509 1.091687 3.462193 4.181556 2.622862 34 H 2.745296 1.089039 2.864446 4.224428 3.066527 35 H 2.166711 4.187893 3.544130 1.090488 2.753589 36 H 2.171135 4.245992 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715576 3.777945 3.753991 39 H 3.749001 3.882319 2.129819 3.624619 4.935216 40 H 5.163146 5.067390 3.424257 5.650341 6.474466 41 H 5.621923 5.709016 3.422468 5.387526 7.021652 42 H 4.986072 2.864565 3.751029 6.271500 5.564685 43 H 4.950589 5.417294 7.179499 5.814151 3.496140 44 H 6.467929 4.457618 4.880125 7.254460 7.021475 45 H 6.339180 6.913962 8.605737 6.862252 4.846727 46 H 4.577672 5.051621 6.142358 4.721132 3.722663 47 H 8.289012 8.733364 10.412804 8.629327 6.866482 48 H 7.050434 7.368042 8.507780 7.059231 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628674 6.794998 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151537 6.832438 4.226507 4.784607 22 C 6.653274 7.278626 1.367481 8.008329 8.548319 23 C 2.365040 2.384272 8.633717 1.386026 1.385010 24 C 7.897795 7.767525 1.475717 9.251492 9.140421 25 C 4.677908 4.178471 7.308233 5.290153 4.840821 26 C 9.121713 9.132131 2.510229 10.487123 10.499422 27 C 8.069234 7.525553 2.483456 9.376059 8.903921 28 C 10.310128 10.120152 3.780600 11.668331 11.500414 29 C 9.387485 8.690659 3.763103 10.676154 10.057462 30 C 10.430778 9.924644 4.269820 11.755847 11.302144 31 C 11.778231 11.143846 5.705174 13.088322 12.510931 32 H 2.753040 3.846043 4.310333 3.981407 4.815987 33 H 4.137737 4.473030 3.612470 5.461309 5.725212 34 H 2.924301 4.162975 4.688547 4.204469 5.161134 35 H 4.570984 3.833109 4.107392 5.593204 4.990930 36 H 3.385764 3.000761 5.355826 4.171967 3.851594 37 H 4.564678 4.627188 4.322445 5.532263 5.581766 38 H 3.997830 2.877105 4.909815 5.046631 4.191063 39 H 3.350238 1.082998 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405900 4.636698 7.082434 4.054141 5.150420 43 H 7.570228 8.315725 2.212041 8.914957 9.572489 44 H 5.562483 4.717733 8.035611 6.057847 5.271276 45 H 9.260550 9.533795 2.740512 10.626434 10.873821 46 H 7.291168 6.553948 2.671806 8.555906 7.924032 47 H 11.250138 11.155546 4.655326 12.615963 12.533512 48 H 9.712301 8.760998 4.630356 10.947180 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794158 8.841908 0.000000 24 C 7.834475 2.538385 9.781422 0.000000 25 C 2.090525 7.713364 5.337669 8.010190 0.000000 26 C 8.959533 3.032864 11.088841 1.400356 9.212499 27 C 7.902045 3.763359 9.718273 1.400137 7.715802 28 C 9.988500 4.412963 12.186722 2.421562 10.029693 29 C 9.048455 4.946544 10.948242 2.421652 8.669243 30 C 10.029663 5.208993 12.124595 2.794298 9.784424 31 C 11.260878 6.620425 13.396120 4.229675 10.863914 32 H 4.832241 4.221899 4.843595 5.693701 5.970238 33 H 3.240223 3.838568 6.111542 4.607116 3.883934 34 H 2.645197 4.510097 5.149835 5.945689 4.135850 35 H 6.341663 4.878593 5.739974 4.914673 6.512259 36 H 6.020832 5.792175 4.341073 6.411280 6.495005 37 H 6.910526 4.658419 5.957322 5.393490 7.551775 38 H 3.706801 5.654417 5.090493 5.583090 3.187844 39 H 4.603496 7.258913 3.369687 7.386746 4.193930 40 H 4.714018 8.513579 2.161183 9.971223 6.017740 41 H 5.591639 9.418323 2.143918 9.810262 5.318391 42 H 1.080340 6.927817 4.875601 8.203907 3.149902 43 H 7.620482 1.079855 9.811902 2.943062 8.517522 44 H 3.134654 8.551747 5.900661 8.601780 1.080361 45 H 9.176234 2.746017 11.343088 2.161945 9.653979 46 H 7.212690 4.024185 8.803110 2.146125 6.907717 47 H 10.888812 5.076799 13.182737 3.404426 10.992164 48 H 9.315670 5.884813 11.089128 3.404743 8.698257 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804701 6.146855 8.074005 7.525296 8.390100 33 H 5.748092 4.814915 6.820947 6.052553 6.952341 34 H 7.012020 6.349663 8.218293 7.659084 8.504192 35 H 6.209151 4.755913 7.159605 5.936286 7.043538 36 H 7.668896 6.417841 8.736810 7.656057 8.732647 37 H 6.493884 5.652002 7.607636 6.898641 7.785638 38 H 6.942366 5.169657 7.782335 6.244671 7.480543 39 H 8.779725 6.966941 9.660043 8.039435 9.332349 40 H 11.148910 10.203305 12.378833 11.530627 12.554969 41 H 11.191970 9.446561 12.120308 10.521568 11.816805 42 H 9.260715 8.437754 10.372110 9.642005 10.546160 43 H 2.930871 4.299458 4.259557 5.300423 5.284314 44 H 9.807645 8.156992 10.517468 8.991161 10.145357 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266235 3.314923 0.000000 34 H 9.868221 2.595275 1.778606 0.000000 35 H 8.292852 3.058508 4.276895 4.727826 0.000000 36 H 10.020055 2.493837 4.742106 4.532876 1.776047 37 H 9.104558 2.475473 4.896660 4.856703 1.774497 38 H 8.646889 4.034885 2.568281 3.478299 3.477089 39 H 10.482645 4.300045 4.508522 4.619380 3.513600 40 H 13.914124 4.513232 6.141341 4.679414 6.470450 41 H 12.962100 5.791026 6.572844 6.161509 5.545219 42 H 11.825760 4.755016 3.634098 2.541518 6.740116 43 H 6.624506 5.157611 4.669531 5.284471 5.936711 44 H 11.129502 6.907431 4.773923 5.187480 7.119731 45 H 4.583951 6.830168 6.005143 7.066119 6.642466 46 H 4.598457 5.585204 4.269073 5.814469 3.952297 47 H 2.675066 8.948867 7.736508 9.076949 8.160345 48 H 2.675715 8.056740 6.502672 8.162189 6.180864 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813243 0.000000 39 H 3.139666 4.681531 2.399560 0.000000 40 H 4.982750 6.188886 6.023455 4.948185 0.000000 41 H 4.513158 6.280403 4.739078 2.495003 4.297512 42 H 6.247162 7.042440 4.523536 5.259583 4.309744 43 H 6.831108 5.625370 6.642824 8.316928 9.352779 44 H 7.182423 8.308149 3.712036 4.569617 6.816134 45 H 7.950320 6.657710 7.495664 9.291911 11.200522 46 H 5.623901 5.094921 4.210589 5.939488 9.435401 47 H 9.705732 8.494630 8.828935 10.721146 13.289277 48 H 7.925129 7.345295 6.299251 8.004438 11.858896 41 42 43 44 45 41 H 0.000000 42 H 6.047905 0.000000 43 H 10.461531 7.598397 0.000000 44 H 5.549842 4.165655 9.358865 0.000000 45 H 11.635804 9.355364 2.296834 10.330759 0.000000 46 H 8.422875 7.817543 4.765037 7.319125 4.294303 47 H 13.173603 11.225883 4.717138 11.490025 2.455649 48 H 10.456954 10.002956 6.316367 8.896916 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200415099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3779084976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 -0.000003031 -0.000001986 2 9 0.000000299 -0.000001976 -0.000000392 3 9 -0.000000266 0.000001658 0.000000230 4 8 -0.000000217 0.000001428 0.000000503 5 7 0.000000199 -0.000000761 0.000002742 6 7 -0.000000089 -0.000000352 -0.000001313 7 7 -0.000000098 0.000000467 0.000003553 8 7 0.000000145 -0.000000629 0.000004803 9 7 -0.000000269 0.000001754 -0.000000261 10 6 -0.000000015 0.000000159 0.000000170 11 6 0.000000048 -0.000000329 -0.000001515 12 6 0.000000196 -0.000001156 0.000001269 13 6 -0.000000081 0.000000566 0.000000131 14 6 -0.000000182 0.000001004 -0.000002684 15 6 0.000000261 -0.000001017 -0.000001688 16 6 0.000000078 -0.000000515 -0.000000125 17 6 -0.000000313 0.000002024 0.000000408 18 6 0.000000099 -0.000001297 -0.000001573 19 6 0.000000001 -0.000000164 -0.000000104 20 6 -0.000000371 0.000002414 0.000000460 21 6 0.000000307 -0.000001521 0.000003614 22 6 0.000000422 -0.000002823 -0.000001740 23 6 -0.000000163 0.000001328 0.000000226 24 6 0.000000114 -0.000000655 -0.000001240 25 6 0.000000033 0.000000452 0.000004749 26 6 0.000000270 -0.000001494 -0.000001618 27 6 -0.000000133 0.000000838 -0.000000660 28 6 0.000000122 -0.000000853 -0.000001445 29 6 -0.000000151 0.000001444 -0.000000325 30 6 -0.000000101 0.000000590 -0.000000731 31 6 -0.000000266 0.000001212 -0.000000450 32 1 0.000000160 -0.000001214 -0.000001922 33 1 0.000000195 -0.000001285 0.000001391 34 1 0.000000360 -0.000002228 0.000000889 35 1 -0.000000323 0.000001880 -0.000002357 36 1 -0.000000269 0.000001503 -0.000002687 37 1 -0.000000147 0.000000612 -0.000003860 38 1 -0.000000219 0.000001565 0.000001627 39 1 -0.000000432 0.000002886 0.000000610 40 1 0.000000163 -0.000001054 -0.000000283 41 1 -0.000000539 0.000003586 0.000000681 42 1 0.000000421 -0.000002501 0.000003187 43 1 0.000000567 -0.000003765 -0.000001922 44 1 -0.000000151 0.000001380 0.000005628 45 1 0.000000368 -0.000002632 -0.000002137 46 1 -0.000000238 0.000001456 -0.000000317 47 1 0.000000197 -0.000001533 -0.000001682 48 1 -0.000000401 0.000002576 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001546 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 0.000000037 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= 3.55D-11 DEPred=-5.85D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 1.86D-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 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.24672966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.396820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707169 2.595519 2 9 0 -3.549901 -0.986163 1.770228 3 9 0 -6.992737 -0.953920 -1.394647 4 8 0 -0.814904 0.232446 -1.269242 5 7 0 -2.113577 2.018093 0.699628 6 7 0 1.554223 -1.055081 0.250589 7 7 0 -1.845287 2.724875 -0.422859 8 7 0 -3.653222 3.571448 0.626013 9 7 0 8.627926 0.999092 -1.668047 10 6 0 -1.513026 -0.224066 -0.137177 11 6 0 -0.879509 -1.583712 0.285871 12 6 0 -1.361761 0.816102 1.000558 13 6 0 -2.998513 -0.432736 -0.467572 14 6 0 -0.817904 -2.562581 -0.891168 15 6 0 0.487902 -1.412406 0.896644 16 6 0 -3.943214 -0.798672 0.489586 17 6 0 -3.470736 -0.253434 -1.767727 18 6 0 2.656777 -0.986642 1.076202 19 6 0 -5.286719 -0.979826 0.211917 20 6 0 -4.810256 -0.424996 -2.099523 21 6 0 -3.197464 2.528948 1.301327 22 6 0 2.414576 -1.304239 2.384053 23 6 0 -5.696309 -0.785242 -1.097832 24 6 0 3.951390 -0.574437 0.500179 25 6 0 -2.795505 3.643927 -0.420748 26 6 0 5.149805 -0.724961 1.208798 27 6 0 3.986501 -0.017491 -0.783941 28 6 0 6.354436 -0.319952 0.656938 29 6 0 5.185924 0.389003 -1.347011 30 6 0 6.375594 0.240384 -0.625609 31 6 0 7.621235 0.659767 -1.202502 32 1 0 -1.532499 -2.000835 1.057480 33 1 0 -0.306831 1.078888 1.099791 34 1 0 -1.726861 0.428221 1.950431 35 1 0 -0.157128 -2.177702 -1.668606 36 1 0 -1.813203 -2.713672 -1.315765 37 1 0 -0.436502 -3.528730 -0.552580 38 1 0 -1.008383 1.180212 -1.368738 39 1 0 -2.756866 0.021666 -2.534273 40 1 0 -5.984101 -1.260510 0.990711 41 1 0 -5.164523 -0.283401 -3.113209 42 1 0 -3.605879 2.119163 2.213691 43 1 0 3.099188 -1.311108 3.219126 44 1 0 -2.864385 4.390442 -1.198663 45 1 0 5.151023 -1.173157 2.196180 46 1 0 3.059580 0.094196 -1.333795 47 1 0 7.278065 -0.441184 1.211232 48 1 0 5.205107 0.821969 -2.340688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447091 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602060 4.266567 6.291965 0.000000 5 N 5.072445 3.497822 6.084822 2.958300 0.000000 6 N 2.560201 5.325987 8.704457 3.095217 4.806120 7 N 5.961660 4.635422 6.401105 2.826704 1.353328 8 N 7.156795 4.700183 5.976151 4.774618 2.188342 9 N 9.349082 12.808686 15.744654 9.482290 11.046453 10 C 3.851505 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113097 6.371212 2.391857 3.829767 12 C 3.662359 2.937431 6.370076 2.406595 1.449333 13 C 5.013332 2.370245 4.133392 2.419358 2.855176 14 C 3.921563 4.126976 6.400769 2.820483 5.019161 15 C 1.745602 4.153154 7.837103 3.015610 4.309853 16 C 5.232686 1.352736 3.588039 3.734033 3.365390 17 C 6.249064 3.613901 3.610313 2.745544 3.617949 18 C 2.534771 6.245360 9.960888 4.363468 5.650355 19 C 6.540182 2.333433 2.343548 4.864213 4.392517 20 C 7.397005 4.108330 2.353686 4.133332 4.590862 21 C 5.939826 3.563717 5.814012 4.190267 1.340830 22 C 1.715963 6.004409 10.143906 5.112485 5.863390 23 C 7.495021 3.587925 1.340626 4.989307 4.891372 24 C 3.982235 7.619181 11.113429 5.147763 6.598850 25 C 7.097469 5.177569 6.301225 4.034963 2.088925 26 C 4.707196 8.721715 12.420615 6.529553 7.780766 27 C 4.968477 8.016200 11.036011 4.832336 6.599662 28 C 6.081088 9.988950 13.518800 7.444108 8.784959 29 C 6.286959 9.376721 12.252572 6.003373 7.754056 30 C 6.760398 10.283964 13.443589 7.219251 8.773969 31 C 8.191656 11.676493 14.704051 8.447218 10.011479 32 H 2.776252 2.368012 6.076444 3.303955 4.076455 33 H 3.337297 3.902745 7.419964 2.566499 2.075226 34 H 3.340771 2.314396 6.389782 3.352057 2.059550 35 H 4.386955 4.975565 6.949694 2.530015 5.200088 36 H 4.788822 3.940021 5.470880 3.111009 5.151857 37 H 3.828883 4.642557 7.093867 3.847497 5.928562 38 H 5.213411 4.583187 6.353558 0.972417 2.490309 39 H 6.455411 4.491476 4.493676 2.327220 3.854564 40 H 6.946832 2.570651 2.607925 5.835829 5.080839 41 H 8.349685 5.191227 2.597195 4.752420 5.398414 42 H 5.817898 3.137330 5.825354 4.845624 2.128278 43 H 2.453023 6.812876 11.102317 6.152082 6.678650 44 H 8.044451 6.179978 6.756028 4.636193 3.129739 45 H 4.441317 8.713351 12.665426 7.041104 8.074537 46 H 4.896148 7.381556 10.106995 3.877487 5.881984 47 H 6.782588 10.856073 14.515830 8.491329 9.721765 48 H 7.107828 9.839672 12.362694 6.142969 8.014822 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975901 2.255094 0.000000 9 N 7.611705 10.687236 12.755639 0.000000 10 C 3.201400 2.981319 4.423667 10.328532 0.000000 11 C 2.490732 4.472018 5.863861 10.043903 1.558509 12 C 3.544960 2.429676 3.603195 10.341605 1.548958 13 C 4.650857 3.361910 4.202150 11.775625 1.536026 14 C 3.033670 5.406665 6.925835 10.124859 2.553498 15 C 1.296962 4.929701 6.485442 8.868650 2.546498 16 C 5.508600 4.201099 4.381855 12.881028 2.574649 17 C 5.474162 3.649805 4.515862 12.163732 2.547977 18 C 1.379111 6.024211 7.797111 6.865032 4.409202 19 C 6.841465 5.096195 4.853234 14.179835 3.864428 20 C 6.813708 4.639389 4.973816 13.520315 3.842252 21 C 6.043827 2.199906 1.323092 12.288104 3.533513 22 C 2.313862 6.500688 7.980050 7.767276 4.790556 23 C 7.379788 5.254225 5.111418 14.446200 4.328699 24 C 2.457585 6.733418 8.662236 5.389543 5.512606 25 C 6.438284 1.321959 1.355227 11.791763 4.084916 26 C 3.735687 7.968374 9.812852 4.831761 6.815853 27 C 2.839511 6.454510 8.557677 4.833002 5.541279 28 C 4.873148 8.813194 10.737652 3.509158 7.908019 29 C 4.222198 7.466477 9.599546 3.510363 6.834872 30 C 5.068685 8.590500 10.641415 2.595248 7.917361 31 C 6.469993 9.720471 11.787059 1.159870 9.238550 32 H 3.327668 4.962013 5.977790 10.939026 2.141143 33 H 2.956094 2.719298 4.199482 9.353993 2.163951 34 H 3.981853 3.304716 3.917247 10.983664 2.197569 35 H 2.805764 5.332638 7.109197 9.341799 2.828502 36 H 4.067425 5.511452 6.830733 11.087194 2.770797 37 H 3.275211 6.411636 7.883457 10.193590 3.500324 38 H 3.766391 1.995264 4.085611 9.642657 1.934788 39 H 5.244076 3.549139 4.836509 11.459459 2.711751 40 H 7.577355 5.917031 5.377157 15.022853 4.726189 41 H 7.553288 5.225422 5.579039 13.927129 4.711021 42 H 6.368379 3.227688 2.152230 12.883650 3.923945 43 H 3.356289 7.348540 8.726891 7.732297 5.806801 44 H 7.160876 2.101082 2.149991 11.991446 4.924084 45 H 4.090995 8.426291 10.123806 5.633806 7.124246 46 H 2.469252 5.639858 7.809856 5.651286 4.737289 47 H 5.836272 9.794372 11.659191 3.490955 8.896551 48 H 4.854584 7.550310 9.738119 3.492779 7.147234 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526381 2.528628 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897982 3.869875 2.494856 0.000000 16 C 3.169239 3.087472 1.393743 3.845181 4.491899 17 C 3.563897 3.640753 1.394828 3.624643 4.910489 18 C 3.672388 4.405026 5.888324 4.292731 2.217552 19 C 4.449005 4.387779 2.448857 4.867465 5.831142 20 C 4.741676 4.800306 2.438388 4.687031 6.166236 21 C 4.828876 2.528657 3.455453 6.032662 5.411096 22 C 3.915542 4.546496 6.180033 4.770684 2.436423 23 C 5.074815 5.075021 2.792775 5.196199 6.528073 24 C 4.939853 5.514849 7.018389 5.351143 3.585405 25 C 5.612358 3.474526 4.081983 6.530922 6.171126 26 C 6.159698 6.694680 8.324104 6.587887 4.722644 27 C 5.222605 5.699406 7.004495 5.437950 4.124361 28 C 7.352873 7.806945 9.420982 7.672580 5.972197 29 C 6.583873 6.968908 8.272465 6.705639 5.509127 30 C 7.536222 7.927329 9.399572 7.724866 6.301896 31 C 8.916900 9.250522 10.701063 9.038779 7.719117 32 H 1.093512 2.822680 2.633233 2.150218 2.110482 33 H 2.842511 1.091687 3.462194 4.181556 2.622864 34 H 2.745294 1.089039 2.864452 4.224427 3.066521 35 H 2.166711 4.187892 3.544130 1.090488 2.753588 36 H 2.171136 4.245993 2.706855 1.092579 3.447191 37 H 2.163874 4.705944 4.019491 1.092498 2.726463 38 H 3.223913 2.423018 2.715570 3.777944 3.753997 39 H 3.748989 3.882329 2.129819 3.624597 4.935208 40 H 5.163150 5.067390 3.424257 5.650349 6.474469 41 H 5.621912 5.709026 3.422468 5.387506 7.021643 42 H 4.986068 2.864564 3.751034 6.271498 5.564678 43 H 4.950589 5.417299 7.179501 5.814148 3.496140 44 H 6.467928 4.457618 4.880116 7.254458 7.021480 45 H 6.339176 6.913973 8.605739 6.862238 4.846724 46 H 4.577676 5.051595 6.142352 4.721151 3.722665 47 H 8.289010 8.733370 10.412805 8.629318 6.866480 48 H 7.050437 7.368020 8.507775 7.059246 6.142050 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628675 6.794994 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133711 2.424378 0.000000 21 C 3.505441 4.151556 6.832437 4.226499 4.784628 22 C 6.653277 7.278624 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633715 1.386026 1.385010 24 C 7.897795 7.767522 1.475717 9.251492 9.140417 25 C 4.677887 4.178482 7.308243 5.290133 4.840831 26 C 9.121716 9.132128 2.510229 10.487124 10.499418 27 C 8.069232 7.525549 2.483456 9.376057 8.903918 28 C 10.310129 10.120149 3.780600 11.668331 11.500411 29 C 9.387482 8.690656 3.763103 10.676151 10.057459 30 C 10.430777 9.924642 4.269819 11.755846 11.302141 31 C 11.778230 11.143843 5.705173 13.088321 12.510928 32 H 2.753044 3.846033 4.310333 3.981408 4.815977 33 H 4.137736 4.473034 3.612471 5.461309 5.725217 34 H 2.924304 4.162985 4.688539 4.204475 5.161146 35 H 4.570991 3.833097 4.107391 5.593208 4.990918 36 H 3.385774 3.000743 5.355825 4.171972 3.851576 37 H 4.564686 4.627172 4.322443 5.532267 5.581749 38 H 3.997823 2.877102 4.909825 5.046623 4.191060 39 H 3.350238 1.082998 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645640 1.082425 3.409625 41 H 3.838909 2.163361 8.900474 3.399471 1.083103 42 H 3.405891 4.636720 7.082427 4.054140 5.150445 43 H 7.570232 8.315725 2.212041 8.914959 9.572488 44 H 5.562460 4.717741 8.035625 6.057823 5.271281 45 H 9.260554 9.533791 2.740511 10.626436 10.873817 46 H 7.291163 6.553943 2.671806 8.555902 7.924028 47 H 11.250141 11.155544 4.655326 12.615965 12.533510 48 H 9.712297 8.760995 4.630356 10.947177 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 4.794167 8.841907 0.000000 24 C 7.834472 2.538384 9.781420 0.000000 25 C 2.090525 7.713378 5.337663 8.010200 0.000000 26 C 8.959542 3.032865 11.088840 1.400356 9.212522 27 C 7.902028 3.763357 9.718271 1.400137 7.715796 28 C 9.988506 4.412963 12.186721 2.421562 10.029714 29 C 9.048439 4.946543 10.948239 2.421652 8.669239 30 C 10.029659 5.208992 12.124593 2.794297 9.784433 31 C 11.260873 6.620424 13.396119 4.229674 10.863924 32 H 4.832236 4.221900 4.843589 5.693701 5.970233 33 H 3.240223 3.838578 6.111546 4.607111 3.883936 34 H 2.645196 4.510093 5.149846 5.945678 4.135850 35 H 6.341664 4.878590 5.739970 4.914673 6.512261 36 H 6.020832 5.792173 4.341066 6.411280 6.495001 37 H 6.910524 4.658413 5.957315 5.393491 7.551774 38 H 3.706806 5.654431 5.090487 5.583099 3.187849 39 H 4.603523 7.258910 3.369687 7.386741 4.193955 40 H 4.714003 8.513582 2.161183 9.971224 6.017713 41 H 5.591668 9.418319 2.143918 9.810257 5.318411 42 H 1.080340 6.927812 4.875618 8.203897 3.149902 43 H 7.620486 1.079855 9.811902 2.943061 8.517538 44 H 3.134654 8.551764 5.900649 8.601795 1.080361 45 H 9.176251 2.746020 11.343086 2.161945 9.654011 46 H 7.212661 4.024182 8.803106 2.146125 6.907696 47 H 10.888825 5.076800 13.182736 3.404426 10.992193 48 H 9.315646 5.884812 11.089125 3.404744 8.698242 26 27 28 29 30 26 C 0.000000 27 C 2.413462 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788258 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804700 6.146857 8.074004 7.525298 8.390101 33 H 5.748099 4.814894 6.820950 6.052532 6.952331 34 H 7.012017 6.349642 8.218287 7.659064 8.504178 35 H 6.209143 4.755924 7.159599 5.936296 7.043539 36 H 7.668889 6.417850 8.736805 7.656066 8.732649 37 H 6.493874 5.652016 7.607629 6.898654 7.785641 38 H 6.942381 5.169656 7.782349 6.244671 7.480550 39 H 8.779720 6.966937 9.660039 8.039431 9.332346 40 H 11.148912 10.203303 12.378834 11.530624 12.554969 41 H 11.191965 9.446557 12.120303 10.521565 11.816802 42 H 9.260716 8.437733 10.372109 9.641984 10.546149 43 H 2.930873 4.299455 4.259557 5.300420 5.284312 44 H 9.807673 8.156991 10.517496 8.991162 10.145372 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266224 3.314927 0.000000 34 H 9.868207 2.595275 1.778606 0.000000 35 H 8.292854 3.058508 4.276893 4.727824 0.000000 36 H 10.020057 2.493838 4.742107 4.532878 1.776047 37 H 9.104561 2.475473 4.896661 4.856702 1.774497 38 H 8.646896 4.034885 2.568283 3.478302 3.477089 39 H 10.482642 4.300033 4.508527 4.619390 3.513579 40 H 13.914123 4.513236 6.141341 4.679420 6.470457 41 H 12.962098 5.791012 6.572850 6.161523 5.545201 42 H 11.825748 4.755009 3.634097 2.541516 6.740116 43 H 6.624504 5.157612 4.669543 5.284468 5.936708 44 H 11.129518 6.907425 4.773925 5.187480 7.119733 45 H 4.583950 6.830165 6.005161 7.066123 6.642451 46 H 4.598457 5.585207 4.269038 5.814441 3.952320 47 H 2.675065 8.948865 7.736517 9.076947 8.160335 48 H 2.675715 8.056743 6.502643 8.162164 6.180881 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976541 4.813242 0.000000 39 H 3.139640 4.681507 2.399562 0.000000 40 H 4.982761 6.188895 6.023446 4.948185 0.000000 41 H 4.513133 6.280379 4.739076 2.495003 4.297512 42 H 6.247163 7.042436 4.523541 5.259609 4.309735 43 H 6.831106 5.625364 6.642839 8.316926 9.352782 44 H 7.182418 8.308148 3.712040 4.569641 6.816102 45 H 7.950307 6.657690 7.495683 9.291906 11.200526 46 H 5.623918 5.094946 4.210579 5.939483 9.435397 47 H 9.705723 8.494617 8.828952 10.721142 13.289280 48 H 7.925143 7.345316 6.299244 8.004435 11.858892 41 42 43 44 45 41 H 0.000000 42 H 6.047937 0.000000 43 H 10.461527 7.598394 0.000000 44 H 5.549858 4.165655 9.358885 0.000000 45 H 11.635796 9.355374 2.296840 10.330797 0.000000 46 H 8.422871 7.817512 4.765032 7.319108 4.294303 47 H 13.173598 11.225887 4.717141 11.490060 2.455649 48 H 10.456953 10.002928 6.316363 8.896905 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201647429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3780317095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000448 -0.000002961 -0.000002012 2 9 0.000000289 -0.000002037 -0.000000438 3 9 -0.000000377 0.000001707 0.000000204 4 8 -0.000000168 0.000001492 0.000000392 5 7 -0.000000070 -0.000000778 0.000003034 6 7 0.000000324 -0.000000273 -0.000001466 7 7 0.000000239 0.000000470 0.000003206 8 7 0.000000394 -0.000000872 0.000004840 9 7 -0.000000183 0.000001782 -0.000000318 10 6 -0.000000028 0.000000144 0.000000121 11 6 -0.000000001 -0.000000318 -0.000001607 12 6 0.000000217 -0.000001280 0.000001108 13 6 -0.000000165 0.000000503 0.000000221 14 6 -0.000000214 0.000000959 -0.000002693 15 6 -0.000000149 -0.000001208 -0.000001418 16 6 0.000000257 -0.000000557 -0.000000031 17 6 -0.000000422 0.000002108 0.000000289 18 6 0.000000459 -0.000001224 -0.000001199 19 6 -0.000000186 -0.000000234 -0.000000240 20 6 -0.000000329 0.000002508 0.000000453 21 6 0.000000125 -0.000001328 0.000003438 22 6 0.000000397 -0.000002773 -0.000002015 23 6 -0.000000027 0.000001263 0.000000328 24 6 -0.000000012 -0.000000728 -0.000001286 25 6 -0.000000253 0.000000604 0.000005050 26 6 0.000000052 -0.000001389 -0.000001664 27 6 -0.000000146 0.000000671 -0.000000508 28 6 0.000000067 -0.000000843 -0.000001359 29 6 -0.000000154 0.000001374 -0.000000330 30 6 0.000000077 0.000000652 -0.000000851 31 6 -0.000000415 0.000001176 -0.000000370 32 1 0.000000180 -0.000001252 -0.000001874 33 1 0.000000283 -0.000001260 0.000001384 34 1 0.000000330 -0.000002259 0.000000947 35 1 -0.000000312 0.000001895 -0.000002351 36 1 -0.000000266 0.000001509 -0.000002664 37 1 -0.000000136 0.000000605 -0.000003845 38 1 -0.000000162 0.000001564 0.000001699 39 1 -0.000000418 0.000002966 0.000000666 40 1 0.000000209 -0.000001101 -0.000000264 41 1 -0.000000561 0.000003653 0.000000721 42 1 0.000000413 -0.000002473 0.000003110 43 1 0.000000493 -0.000003746 -0.000002007 44 1 -0.000000101 0.000001367 0.000005628 45 1 0.000000383 -0.000002552 -0.000002134 46 1 -0.000000206 0.000001421 -0.000000355 47 1 0.000000214 -0.000001473 -0.000001649 48 1 -0.000000391 0.000002526 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000117 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= -1.50D-11 DEPred=-9.40D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.73D-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 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.20582598D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15774 0.84226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91026 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 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0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09895 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.84005 0.00000 0.00001 -0.00001 0.00000 -2.84004 D6 -0.75447 -0.00000 0.00001 -0.00001 0.00000 -0.75447 D7 1.35948 -0.00000 0.00001 -0.00001 0.00000 1.35949 D8 3.03700 0.00000 0.00000 -0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 -0.00000 -0.00000 0.00000 0.00000 -1.02912 D11 1.05639 -0.00000 -0.00000 0.00000 0.00000 1.05639 D12 3.12031 -0.00000 -0.00000 0.00000 0.00000 3.12031 D13 1.97101 -0.00000 -0.00000 0.00000 0.00000 1.97102 D14 -2.22666 0.00000 0.00000 0.00000 0.00000 -2.22666 D15 -0.16274 -0.00000 -0.00000 0.00000 0.00000 -0.16274 D16 -0.01651 -0.00000 -0.00000 0.00000 0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 -0.00000 0.00000 3.13110 D18 -3.02844 -0.00000 -0.00000 0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 -0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 0.00000 -0.00000 -3.13914 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 -0.00000 0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 -0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 -0.00000 0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D30 -0.91638 -0.00000 -0.00000 0.00000 -0.00000 -0.91638 D31 1.25403 0.00000 -0.00000 0.00000 0.00000 1.25403 D32 -2.98332 -0.00000 -0.00000 0.00000 -0.00000 -2.98332 D33 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98702 D34 -0.81661 0.00000 -0.00000 0.00000 0.00000 -0.81661 D35 1.22923 -0.00000 -0.00000 0.00000 -0.00000 1.22923 D36 1.17953 0.00000 -0.00000 0.00000 0.00000 1.17954 D37 -2.93324 0.00000 -0.00000 0.00000 0.00000 -2.93323 D38 -0.88740 -0.00000 -0.00000 0.00000 0.00000 -0.88740 D39 1.23226 -0.00000 -0.00000 0.00000 -0.00000 1.23226 D40 -0.85180 -0.00000 -0.00000 0.00000 -0.00000 -0.85180 D41 -2.95877 0.00000 -0.00000 0.00000 -0.00000 -2.95877 D42 -2.99637 -0.00000 -0.00000 0.00000 -0.00000 -2.99637 D43 1.20275 -0.00000 -0.00000 0.00000 -0.00000 1.20275 D44 -0.90422 -0.00000 -0.00000 0.00000 -0.00000 -0.90422 D45 -0.88651 -0.00000 -0.00000 0.00000 -0.00000 -0.88651 D46 -2.97058 -0.00000 -0.00000 0.00000 -0.00000 -2.97058 D47 1.20564 0.00000 -0.00000 0.00000 -0.00000 1.20564 D48 -3.06735 -0.00000 -0.00001 0.00001 -0.00000 -3.06735 D49 0.06874 -0.00000 -0.00001 0.00001 -0.00000 0.06874 D50 1.15335 -0.00000 -0.00001 0.00001 -0.00000 1.15334 D51 -1.99375 -0.00000 -0.00001 0.00001 -0.00000 -1.99375 D52 -0.96528 -0.00000 -0.00001 0.00001 -0.00000 -0.96528 D53 2.17081 -0.00000 -0.00001 0.00001 -0.00000 2.17081 D54 1.11844 -0.00000 -0.00000 0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 -0.00000 0.00000 -0.00000 -0.98364 D56 -3.07194 -0.00000 -0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 -0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 -0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 -0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 -0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 -0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 0.00000 -1.03086 D63 1.93042 -0.00000 -0.00001 0.00000 -0.00000 1.93042 D64 -1.22043 -0.00000 -0.00000 0.00000 -0.00000 -1.22043 D65 -2.17186 -0.00000 -0.00001 0.00000 -0.00000 -2.17186 D66 0.96048 -0.00000 -0.00000 0.00000 -0.00000 0.96048 D67 -0.10444 -0.00000 -0.00001 0.00000 -0.00000 -0.10445 D68 3.02789 -0.00000 -0.00000 0.00000 -0.00000 3.02789 D69 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D70 3.13171 -0.00000 -0.00000 0.00000 -0.00000 3.13171 D71 -3.13986 -0.00000 0.00000 -0.00000 0.00000 -3.13986 D72 -0.00460 0.00000 0.00000 -0.00000 0.00000 -0.00460 D73 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13370 D74 0.01548 0.00000 0.00000 -0.00000 0.00000 0.01548 D75 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 0.00000 -0.00000 -3.13127 D77 3.13836 -0.00000 -0.00000 0.00000 -0.00000 3.13836 D78 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12315 0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92747 -0.00000 -0.00001 -0.00000 -0.00002 -2.92749 D90 0.21580 -0.00000 -0.00001 -0.00000 -0.00002 0.21579 D91 0.22906 -0.00000 -0.00002 -0.00000 -0.00002 0.22904 D92 -2.91085 -0.00000 -0.00001 -0.00000 -0.00002 -2.91087 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D104 -3.11858 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 -0.00000 0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 -0.00000 0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.757711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707170 2.595517 2 9 0 -3.549900 -0.986175 1.770225 3 9 0 -6.992739 -0.953912 -1.394646 4 8 0 -0.814904 0.232447 -1.269241 5 7 0 -2.113576 2.018090 0.699632 6 7 0 1.554223 -1.055083 0.250587 7 7 0 -1.845285 2.724874 -0.422854 8 7 0 -3.653218 3.571449 0.626021 9 7 0 8.627926 0.999092 -1.668048 10 6 0 -1.513026 -0.224068 -0.137178 11 6 0 -0.879509 -1.583715 0.285867 12 6 0 -1.361762 0.816098 1.000560 13 6 0 -2.998514 -0.432736 -0.467573 14 6 0 -0.817904 -2.562581 -0.891174 15 6 0 0.487902 -1.412409 0.896641 16 6 0 -3.943214 -0.798677 0.489584 17 6 0 -3.470738 -0.253427 -1.767726 18 6 0 2.656777 -0.986643 1.076201 19 6 0 -5.286719 -0.979829 0.211916 20 6 0 -4.810258 -0.424986 -2.099522 21 6 0 -3.197462 2.528946 1.301332 22 6 0 2.414574 -1.304239 2.384052 23 6 0 -5.696310 -0.785237 -1.097831 24 6 0 3.951390 -0.574438 0.500178 25 6 0 -2.795501 3.643928 -0.420741 26 6 0 5.149802 -0.724938 1.208807 27 6 0 3.986505 -0.017515 -0.783951 28 6 0 6.354432 -0.319929 0.656948 29 6 0 5.185927 0.388979 -1.347022 30 6 0 6.375594 0.240383 -0.625610 31 6 0 7.621235 0.659767 -1.202503 32 1 0 -1.532498 -2.000839 1.057476 33 1 0 -0.306832 1.078883 1.099794 34 1 0 -1.726863 0.428215 1.950431 35 1 0 -0.157128 -2.177700 -1.668610 36 1 0 -1.813202 -2.713671 -1.315771 37 1 0 -0.436501 -3.528730 -0.552588 38 1 0 -1.008381 1.180214 -1.368734 39 1 0 -2.756869 0.021677 -2.534272 40 1 0 -5.984100 -1.260517 0.990709 41 1 0 -5.164526 -0.283385 -3.113206 42 1 0 -3.605878 2.119161 2.213695 43 1 0 3.099185 -1.311107 3.219126 44 1 0 -2.864379 4.390445 -1.198654 45 1 0 5.151018 -1.173115 2.196198 46 1 0 3.059586 0.094155 -1.333813 47 1 0 7.278059 -0.441143 1.211250 48 1 0 5.205113 0.821927 -2.340706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447087 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602058 4.266567 6.291965 0.000000 5 N 5.072441 3.497828 6.084819 2.958299 0.000000 6 N 2.560201 5.325985 8.704459 3.095218 4.806120 7 N 5.961655 4.635428 6.401104 2.826703 1.353329 8 N 7.156790 4.700193 5.976152 4.774619 2.188342 9 N 9.349083 12.808686 15.744655 9.482290 11.046453 10 C 3.851503 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113095 6.371214 2.391857 3.829767 12 C 3.662355 2.937434 6.370075 2.406595 1.449333 13 C 5.013330 2.370245 4.133392 2.419358 2.855176 14 C 3.921565 4.126973 6.400773 2.820483 5.019161 15 C 1.745602 4.153151 7.837105 3.015610 4.309852 16 C 5.232684 1.352736 3.588039 3.734033 3.365393 17 C 6.249064 3.613902 3.610313 2.745544 3.617945 18 C 2.534771 6.245358 9.960889 4.363467 5.650353 19 C 6.540181 2.333433 2.343548 4.864213 4.392518 20 C 7.397005 4.108330 2.353686 4.133333 4.590858 21 C 5.939821 3.563727 5.814011 4.190268 1.340830 22 C 1.715963 6.004406 10.143906 5.112483 5.863385 23 C 7.495021 3.587925 1.340626 4.989308 4.891370 24 C 3.982235 7.619179 11.113430 5.147763 6.598848 25 C 7.097464 5.177577 6.301225 4.034963 2.088925 26 C 4.707196 8.721711 12.420616 6.529550 7.780754 27 C 4.968477 8.016203 11.036013 4.832340 6.599674 28 C 6.081088 9.988947 13.518801 7.444105 8.784949 29 C 6.286960 9.376724 12.252573 6.003376 7.754066 30 C 6.760399 10.283963 13.443590 7.219251 8.773969 31 C 8.191657 11.676493 14.704052 8.447219 10.011479 32 H 2.776252 2.368008 6.076446 3.303956 4.076456 33 H 3.337291 3.902746 7.419963 2.566500 2.075226 34 H 3.340768 2.314398 6.389779 3.352057 2.059550 35 H 4.386957 4.975562 6.949698 2.530014 5.200088 36 H 4.788823 3.940017 5.470885 3.111009 5.151857 37 H 3.828887 4.642553 7.093872 3.847497 5.928562 38 H 5.213407 4.583189 6.353559 0.972417 2.490308 39 H 6.455412 4.491476 4.493676 2.327220 3.854558 40 H 6.946829 2.570650 2.607926 5.835830 5.080841 41 H 8.349686 5.191227 2.597195 4.752421 5.398408 42 H 5.817895 3.137341 5.825353 4.845625 2.128278 43 H 2.453023 6.812872 11.102316 6.152080 6.678644 44 H 8.044446 6.179986 6.756029 4.636193 3.129739 45 H 4.441317 8.713344 12.665428 7.041101 8.074517 46 H 4.896150 7.381562 10.106997 3.877495 5.882009 47 H 6.782588 10.856068 14.515830 8.491326 9.721749 48 H 7.107829 9.839676 12.362695 6.142974 8.014841 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975901 2.255094 0.000000 9 N 7.611705 10.687234 12.755637 0.000000 10 C 3.201401 2.981319 4.423668 10.328532 0.000000 11 C 2.490733 4.472018 5.863862 10.043903 1.558509 12 C 3.544961 2.429676 3.603195 10.341606 1.548958 13 C 4.650858 3.361910 4.202153 11.775626 1.536026 14 C 3.033670 5.406664 6.925837 10.124857 2.553498 15 C 1.296962 4.929700 6.485442 8.868650 2.546497 16 C 5.508601 4.201102 4.381862 12.881028 2.574649 17 C 5.474164 3.649802 4.515860 12.163733 2.547977 18 C 1.379111 6.024208 7.797108 6.865032 4.409202 19 C 6.841466 5.096197 4.853240 14.179835 3.864428 20 C 6.813711 4.639386 4.973813 13.520316 3.842252 21 C 6.043827 2.199906 1.323092 12.288103 3.533514 22 C 2.313862 6.500682 7.980045 7.767277 4.790554 23 C 7.379789 5.254224 5.111419 14.446201 4.328699 24 C 2.457585 6.733416 8.662233 5.389544 5.512606 25 C 6.438284 1.321959 1.355227 11.791760 4.084917 26 C 3.735688 7.968360 9.812836 4.831761 6.815851 27 C 2.839509 6.454522 8.557689 4.833002 5.541283 28 C 4.873149 8.813181 10.737637 3.509158 7.908017 29 C 4.222196 7.466488 9.599557 3.510363 6.834876 30 C 5.068685 8.590498 10.641412 2.595248 7.917361 31 C 6.469993 9.720470 11.787056 1.159870 9.238550 32 H 3.327668 4.962014 5.977793 10.939026 2.141143 33 H 2.956094 2.719298 4.199481 9.353994 2.163951 34 H 3.981855 3.304716 3.917247 10.983666 2.197569 35 H 2.805764 5.332637 7.109198 9.341797 2.828502 36 H 4.067425 5.511452 6.830736 11.087193 2.770796 37 H 3.275211 6.411636 7.883460 10.193589 3.500324 38 H 3.766390 1.995263 4.085611 9.642655 1.934788 39 H 5.244079 3.549133 4.836504 11.459460 2.711751 40 H 7.577355 5.917034 5.377165 15.022853 4.726189 41 H 7.553292 5.225416 5.579033 13.927130 4.711021 42 H 6.368380 3.227688 2.152230 12.883650 3.923946 43 H 3.356289 7.348534 8.726884 7.732299 5.806799 44 H 7.160875 2.101082 2.149991 11.991442 4.924085 45 H 4.090998 8.426269 10.123780 5.633805 7.124241 46 H 2.469248 5.639884 7.809882 5.651286 4.737297 47 H 5.836274 9.794354 11.659169 3.490955 8.896548 48 H 4.854581 7.550330 9.738140 3.492779 7.147240 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869875 2.494856 0.000000 16 C 3.169238 3.087472 1.393743 3.845180 4.491898 17 C 3.563899 3.640751 1.394828 3.624647 4.910491 18 C 3.672389 4.405025 5.888324 4.292732 2.217552 19 C 4.449005 4.387778 2.448857 4.867466 5.831142 20 C 4.741679 4.800304 2.438388 4.687036 6.166238 21 C 4.828877 2.528658 3.455455 6.032664 5.411096 22 C 3.915542 4.546492 6.180032 4.770686 2.436423 23 C 5.074817 5.075020 2.792775 5.196202 6.528074 24 C 4.939854 5.514849 7.018389 5.351144 3.585405 25 C 5.612359 3.474526 4.081985 6.530923 6.171125 26 C 6.159700 6.694671 8.324102 6.587895 4.722645 27 C 5.222603 5.699416 7.004497 5.437941 4.124360 28 C 7.352874 7.806938 9.420980 7.672586 5.972198 29 C 6.583871 6.968917 8.272468 6.705631 5.509126 30 C 7.536222 7.927330 9.399573 7.724866 6.301896 31 C 8.916900 9.250523 10.701063 9.038779 7.719117 32 H 1.093512 2.822680 2.633234 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181556 2.622863 34 H 2.745295 1.089039 2.864450 4.224427 3.066521 35 H 2.166711 4.187892 3.544131 1.090488 2.753589 36 H 2.171135 4.245992 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726463 38 H 3.223913 2.423017 2.715572 3.777944 3.753996 39 H 3.748993 3.882326 2.129819 3.624603 4.935211 40 H 5.163150 5.067390 3.424257 5.650349 6.474468 41 H 5.621915 5.709023 3.422468 5.387513 7.021646 42 H 4.986070 2.864565 3.751036 6.271501 5.564679 43 H 4.950589 5.417295 7.179500 5.814149 3.496140 44 H 6.467928 4.457618 4.880118 7.254459 7.021479 45 H 6.339181 6.913959 8.605737 6.862252 4.846727 46 H 4.577671 5.051615 6.142357 4.721133 3.722663 47 H 8.289012 8.733359 10.412803 8.629328 6.866482 48 H 7.050434 7.368035 8.507779 7.059233 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628674 6.794995 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505447 4.151553 6.832434 4.226502 4.784625 22 C 6.653275 7.278624 1.367481 8.008329 8.548317 23 C 2.365040 2.384272 8.633716 1.386026 1.385010 24 C 7.897795 7.767523 1.475717 9.251492 9.140419 25 C 4.677892 4.178479 7.308239 5.290137 4.840828 26 C 9.121713 9.132129 2.510229 10.487122 10.499419 27 C 8.069234 7.525552 2.483456 9.376059 8.903920 28 C 10.310127 10.120150 3.780600 11.668330 11.500412 29 C 9.387484 8.690658 3.763104 10.676153 10.057461 30 C 10.430777 9.924643 4.269820 11.755846 11.302142 31 C 11.778230 11.143844 5.705174 13.088321 12.510929 32 H 2.753043 3.846036 4.310333 3.981408 4.815979 33 H 4.137736 4.473032 3.612469 5.461309 5.725215 34 H 2.924303 4.162983 4.688539 4.204474 5.161143 35 H 4.570990 3.833101 4.107392 5.593208 4.990923 36 H 3.385773 3.000748 5.355826 4.171973 3.851583 37 H 4.564685 4.627177 4.322445 5.532267 5.581754 38 H 3.997824 2.877103 4.909823 5.046625 4.191060 39 H 3.350238 1.082998 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405897 4.636717 7.082426 4.054144 5.150442 43 H 7.570229 8.315724 2.212042 8.914957 9.572487 44 H 5.562465 4.717739 8.035621 6.057828 5.271279 45 H 9.260550 9.533792 2.740512 10.626434 10.873818 46 H 7.291168 6.553947 2.671806 8.555906 7.924030 47 H 11.250138 11.155545 4.655326 12.615962 12.533510 48 H 9.712300 8.760998 4.630356 10.947180 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 4.794167 8.841907 0.000000 24 C 7.834471 2.538385 9.781421 0.000000 25 C 2.090525 7.713372 5.337663 8.010196 0.000000 26 C 8.959528 3.032864 11.088840 1.400356 9.212506 27 C 7.902041 3.763359 9.718273 1.400137 7.715808 28 C 9.988494 4.412963 12.186721 2.421562 10.029699 29 C 9.048451 4.946544 10.948241 2.421652 8.669250 30 C 10.029658 5.208993 12.124594 2.794297 9.784431 31 C 11.260872 6.620425 13.396119 4.229675 10.863921 32 H 4.832238 4.221899 4.843591 5.693701 5.970235 33 H 3.240223 3.838573 6.111545 4.607110 3.883936 34 H 2.645196 4.510091 5.149843 5.945679 4.135850 35 H 6.341665 4.878592 5.739972 4.914673 6.512262 36 H 6.020834 5.792174 4.341070 6.411280 6.495003 37 H 6.910526 4.658416 5.957318 5.393491 7.551775 38 H 3.706806 5.654426 5.090488 5.583096 3.187849 39 H 4.603518 7.258911 3.369687 7.386743 4.193949 40 H 4.714008 8.513580 2.161183 9.971223 6.017719 41 H 5.591663 9.418320 2.143918 9.810259 5.318405 42 H 1.080340 6.927809 4.875617 8.203897 3.149902 43 H 7.620480 1.079855 9.811901 2.943062 8.517531 44 H 3.134654 8.551758 5.900651 8.601791 1.080361 45 H 9.176228 2.746017 11.343087 2.161945 9.653986 46 H 7.212687 4.024185 8.803109 2.146125 6.907723 47 H 10.888806 5.076799 13.182736 3.404426 10.992171 48 H 9.315666 5.884814 11.089127 3.404744 8.698263 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804701 6.146855 8.074005 7.525296 8.390101 33 H 5.748088 4.814907 6.820941 6.052543 6.952332 34 H 7.012010 6.349653 8.218281 7.659073 8.504180 35 H 6.209151 4.755914 7.159606 5.936287 7.043539 36 H 7.668897 6.417841 8.736811 7.656058 8.732648 37 H 6.493885 5.652003 7.607638 6.898643 7.785640 38 H 6.942373 5.169662 7.782341 6.244676 7.480548 39 H 8.779722 6.966939 9.660041 8.039433 9.332347 40 H 11.148910 10.203305 12.378832 11.530626 12.554969 41 H 11.191967 9.446559 12.120305 10.521567 11.816804 42 H 9.260704 8.437745 10.372098 9.641996 10.546149 43 H 2.930871 4.299459 4.259557 5.300423 5.284314 44 H 9.807656 8.157003 10.517479 8.991172 10.145369 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266226 3.314927 0.000000 34 H 9.868209 2.595275 1.778606 0.000000 35 H 8.292853 3.058508 4.276893 4.727824 0.000000 36 H 10.020056 2.493837 4.742106 4.532878 1.776047 37 H 9.104560 2.475473 4.896660 4.856702 1.774497 38 H 8.646894 4.034885 2.568282 3.478301 3.477089 39 H 10.482643 4.300036 4.508525 4.619388 3.513585 40 H 13.914123 4.513236 6.141341 4.679418 6.470457 41 H 12.962099 5.791016 6.572848 6.161519 5.545207 42 H 11.825749 4.755013 3.634097 2.541516 6.740118 43 H 6.624506 5.157611 4.669537 5.284465 5.936710 44 H 11.129514 6.907427 4.773924 5.187480 7.119733 45 H 4.583950 6.830169 6.005142 7.066110 6.642466 46 H 4.598457 5.585204 4.269063 5.814460 3.952298 47 H 2.675066 8.948867 7.736503 9.076937 8.160345 48 H 2.675715 8.056740 6.502662 8.162178 6.180866 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976542 4.813242 0.000000 39 H 3.139647 4.681514 2.399561 0.000000 40 H 4.982760 6.188894 6.023448 4.948185 0.000000 41 H 4.513141 6.280387 4.739076 2.495003 4.297512 42 H 6.247166 7.042439 4.523540 5.259605 4.309740 43 H 6.831107 5.625367 6.642834 8.316926 9.352779 44 H 7.182420 8.308149 3.712040 4.569635 6.816109 45 H 7.950321 6.657711 7.495672 9.291908 11.200523 46 H 5.623902 5.094922 4.210593 5.939486 9.435401 47 H 9.705733 8.494631 8.828941 10.721143 13.289277 48 H 7.925130 7.345297 6.299254 8.004437 11.858895 41 42 43 44 45 41 H 0.000000 42 H 6.047932 0.000000 43 H 10.461528 7.598389 0.000000 44 H 5.549853 4.165655 9.358877 0.000000 45 H 11.635800 9.355352 2.296833 10.330770 0.000000 46 H 8.422873 7.817536 4.765037 7.319135 4.294303 47 H 13.173600 11.225870 4.717138 11.490036 2.455649 48 H 10.456954 10.002947 6.316368 8.896927 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201347398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3780017178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3367 3148. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000391 -0.000003017 -0.000002000 2 9 0.000000291 -0.000001998 -0.000000420 3 9 -0.000000341 0.000001678 0.000000212 4 8 -0.000000205 0.000001477 0.000000445 5 7 0.000000032 -0.000000680 0.000002832 6 7 0.000000079 -0.000000323 -0.000001324 7 7 0.000000043 0.000000460 0.000003477 8 7 0.000000147 -0.000000704 0.000004855 9 7 -0.000000297 0.000001741 -0.000000258 10 6 -0.000000035 0.000000146 0.000000157 11 6 0.000000030 -0.000000322 -0.000001533 12 6 0.000000200 -0.000001182 0.000001193 13 6 -0.000000139 0.000000531 0.000000177 14 6 -0.000000198 0.000000987 -0.000002685 15 6 0.000000125 -0.000001079 -0.000001601 16 6 0.000000194 -0.000000528 -0.000000109 17 6 -0.000000356 0.000002063 0.000000374 18 6 0.000000231 -0.000001266 -0.000001486 19 6 -0.000000095 -0.000000198 -0.000000166 20 6 -0.000000345 0.000002461 0.000000449 21 6 0.000000312 -0.000001549 0.000003555 22 6 0.000000432 -0.000002787 -0.000001851 23 6 -0.000000076 0.000001290 0.000000287 24 6 0.000000060 -0.000000689 -0.000001270 25 6 0.000000023 0.000000472 0.000004798 26 6 0.000000148 -0.000001499 -0.000001659 27 6 -0.000000154 0.000000807 -0.000000549 28 6 0.000000112 -0.000000964 -0.000001328 29 6 -0.000000297 0.000001488 -0.000000346 30 6 -0.000000121 0.000000582 -0.000000734 31 6 -0.000000055 0.000001293 -0.000000541 32 1 0.000000174 -0.000001235 -0.000001906 33 1 0.000000221 -0.000001280 0.000001390 34 1 0.000000350 -0.000002242 0.000000914 35 1 -0.000000322 0.000001881 -0.000002349 36 1 -0.000000265 0.000001505 -0.000002673 37 1 -0.000000142 0.000000606 -0.000003851 38 1 -0.000000182 0.000001557 0.000001655 39 1 -0.000000426 0.000002920 0.000000642 40 1 0.000000183 -0.000001074 -0.000000270 41 1 -0.000000552 0.000003608 0.000000698 42 1 0.000000403 -0.000002474 0.000003145 43 1 0.000000549 -0.000003758 -0.000001942 44 1 -0.000000141 0.000001394 0.000005618 45 1 0.000000388 -0.000002663 -0.000002169 46 1 -0.000000218 0.000001507 -0.000000297 47 1 0.000000235 -0.000001574 -0.000001701 48 1 -0.000000391 0.000002631 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001550 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 0.000000073 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= -3.64D-12 DEPred=-3.76D-11 R= 9.68D-02 Trust test= 9.68D-02 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.39933525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52565 0.47435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91026 -0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.212627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707164 2.595521 2 9 0 -3.549895 -0.986207 1.770221 3 9 0 -6.992744 -0.953906 -1.394640 4 8 0 -0.814904 0.232441 -1.269240 5 7 0 -2.113576 2.018088 0.699626 6 7 0 1.554224 -1.055084 0.250589 7 7 0 -1.845270 2.724873 -0.422857 8 7 0 -3.653211 3.571454 0.626000 9 7 0 8.627923 0.999095 -1.668051 10 6 0 -1.513027 -0.224073 -0.137176 11 6 0 -0.879508 -1.583718 0.285871 12 6 0 -1.361768 0.816094 1.000560 13 6 0 -2.998515 -0.432742 -0.467571 14 6 0 -0.817903 -2.562587 -0.891168 15 6 0 0.487902 -1.412410 0.896644 16 6 0 -3.943212 -0.798695 0.489583 17 6 0 -3.470743 -0.253414 -1.767721 18 6 0 2.656777 -0.986640 1.076203 19 6 0 -5.286719 -0.979845 0.211917 20 6 0 -4.810264 -0.424970 -2.099515 21 6 0 -3.197466 2.528948 1.301315 22 6 0 2.414574 -1.304232 2.384055 23 6 0 -5.696313 -0.785235 -1.097827 24 6 0 3.951390 -0.574435 0.500179 25 6 0 -2.795482 3.643931 -0.420752 26 6 0 5.149803 -0.724944 1.208803 27 6 0 3.986502 -0.017505 -0.783947 28 6 0 6.354433 -0.319936 0.656943 29 6 0 5.185924 0.388990 -1.347018 30 6 0 6.375593 0.240386 -0.625611 31 6 0 7.621234 0.659769 -1.202506 32 1 0 -1.532496 -2.000843 1.057481 33 1 0 -0.306838 1.078877 1.099802 34 1 0 -1.726876 0.428213 1.950429 35 1 0 -0.157129 -2.177707 -1.668606 36 1 0 -1.813202 -2.713679 -1.315764 37 1 0 -0.436500 -3.528735 -0.552581 38 1 0 -1.008372 1.180211 -1.368728 39 1 0 -2.756876 0.021701 -2.534264 40 1 0 -5.984097 -1.260544 0.990708 41 1 0 -5.164536 -0.283354 -3.113196 42 1 0 -3.605894 2.119164 2.213673 43 1 0 3.099185 -1.311096 3.219128 44 1 0 -2.864349 4.390449 -1.198666 45 1 0 5.151020 -1.173128 2.196191 46 1 0 3.059582 0.094172 -1.333805 47 1 0 7.278061 -0.441156 1.211242 48 1 0 5.205108 0.821944 -2.340700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602056 4.266568 6.291966 0.000000 5 N 5.072439 3.497853 6.084815 2.958296 0.000000 6 N 2.560201 5.325979 8.704462 3.095217 4.806119 7 N 5.961647 4.635456 6.401114 2.826700 1.353329 8 N 7.156792 4.700233 5.976148 4.774612 2.188342 9 N 9.349083 12.808685 15.744656 9.482289 11.046450 10 C 3.851501 2.892723 5.669318 1.406182 2.467424 11 C 2.835113 3.113082 6.371219 2.391857 3.829768 12 C 3.662353 2.937443 6.370069 2.406595 1.449334 13 C 5.013330 2.370245 4.133392 2.419359 2.855177 14 C 3.921566 4.126954 6.400781 2.820484 5.019161 15 C 1.745602 4.153143 7.837109 3.015608 4.309852 16 C 5.232680 1.352736 3.588040 3.734034 3.365406 17 C 6.249069 3.613902 3.610314 2.745545 3.617931 18 C 2.534771 6.245353 9.960893 4.363465 5.650351 19 C 6.540179 2.333433 2.343548 4.864215 4.392527 20 C 7.397010 4.108330 2.353686 4.133334 4.590844 21 C 5.939826 3.563761 5.813998 4.190262 1.340830 22 C 1.715963 6.004400 10.143909 5.112481 5.863383 23 C 7.495023 3.587924 1.340626 4.989309 4.891366 24 C 3.982235 7.619176 11.113433 5.147762 6.598846 25 C 7.097458 5.177614 6.301235 4.034958 2.088925 26 C 4.707196 8.721708 12.420619 6.529550 7.780756 27 C 4.968477 8.016199 11.036015 4.832338 6.599665 28 C 6.081088 9.988945 13.518803 7.444105 8.784950 29 C 6.286959 9.376721 12.252575 6.003374 7.754058 30 C 6.760399 10.283961 13.443592 7.219250 8.773966 31 C 8.191657 11.676492 14.704054 8.447218 10.011476 32 H 2.776251 2.367991 6.076453 3.303956 4.076459 33 H 3.337281 3.902750 7.419959 2.566504 2.075226 34 H 3.340774 2.314402 6.389766 3.352057 2.059551 35 H 4.386958 4.975547 6.949704 2.530015 5.200087 36 H 4.788824 3.939996 5.470893 3.111010 5.151858 37 H 3.828889 4.642531 7.093881 3.847498 5.928563 38 H 5.213397 4.583199 6.353568 0.972417 2.490301 39 H 6.455418 4.491476 4.493676 2.327220 3.854535 40 H 6.946825 2.570650 2.607927 5.835831 5.080855 41 H 8.349693 5.191227 2.597194 4.752422 5.398389 42 H 5.817907 3.137374 5.825327 4.845620 2.128279 43 H 2.453023 6.812867 11.102319 6.152077 6.678641 44 H 8.044438 6.180024 6.756047 4.636187 3.129739 45 H 4.441317 8.713341 12.665431 7.041100 8.074523 46 H 4.896149 7.381557 10.106999 3.877491 5.881995 47 H 6.782588 10.856066 14.515833 8.491326 9.721753 48 H 7.107829 9.839673 12.362696 6.142971 8.014829 6 7 8 9 10 6 N 0.000000 7 N 5.128173 0.000000 8 N 6.975899 2.255094 0.000000 9 N 7.611705 10.687216 12.755624 0.000000 10 C 3.201401 2.981322 4.423668 10.328533 0.000000 11 C 2.490733 4.472018 5.863865 10.043903 1.558509 12 C 3.544964 2.429676 3.603195 10.341610 1.548957 13 C 4.650860 3.361920 4.202155 11.775627 1.536027 14 C 3.033671 5.406665 6.925837 10.124859 2.553498 15 C 1.296962 4.929694 6.485442 8.868650 2.546497 16 C 5.508599 4.201124 4.381884 12.881028 2.574649 17 C 5.474170 3.649797 4.515839 12.163735 2.547977 18 C 1.379111 6.024195 7.797104 6.865032 4.409202 19 C 6.841465 5.096218 4.853259 14.179836 3.864428 20 C 6.813717 4.639384 4.973792 13.520318 3.842252 21 C 6.043829 2.199906 1.323092 12.288101 3.533513 22 C 2.313861 6.500669 7.980042 7.767277 4.790554 23 C 7.379792 5.254235 5.111417 14.446202 4.328699 24 C 2.457585 6.733401 8.662227 5.389544 5.512606 25 C 6.438275 1.321959 1.355227 11.791739 4.084918 26 C 3.735687 7.968349 9.812835 4.831762 6.815852 27 C 2.839510 6.454501 8.557674 4.833002 5.541282 28 C 4.873149 8.813169 10.737635 3.509159 7.908018 29 C 4.222197 7.466466 9.599541 3.510363 6.834875 30 C 5.068686 8.590481 10.641403 2.595248 7.917362 31 C 6.469993 9.720452 11.787045 1.159870 9.238551 32 H 3.327668 4.962017 5.977800 10.939025 2.141144 33 H 2.956096 2.719295 4.199481 9.354001 2.163952 34 H 3.981865 3.304716 3.917249 10.983678 2.197568 35 H 2.805765 5.332636 7.109195 9.341799 2.828502 36 H 4.067426 5.511457 6.830737 11.087195 2.770796 37 H 3.275211 6.411636 7.883461 10.193590 3.500324 38 H 3.766381 1.995257 4.085603 9.642644 1.934789 39 H 5.244088 3.549114 4.836469 11.459463 2.711752 40 H 7.577352 5.917060 5.377196 15.022853 4.726188 41 H 7.553300 5.225407 5.578999 13.927134 4.711021 42 H 6.368388 3.227688 2.152230 12.883657 3.923945 43 H 3.356289 7.348519 8.726881 7.732299 5.806798 44 H 7.160863 2.101082 2.149990 11.991411 4.924088 45 H 4.090996 8.426262 10.123786 5.633806 7.124243 46 H 2.469250 5.639857 7.809860 5.651286 4.737294 47 H 5.836273 9.794344 11.659170 3.490956 8.896550 48 H 4.854583 7.550304 9.738117 3.492779 7.147238 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845172 4.491895 17 C 3.563909 3.640742 1.394828 3.624663 4.910497 18 C 3.672389 4.405028 5.888325 4.292734 2.217552 19 C 4.449004 4.387778 2.448857 4.867461 5.831141 20 C 4.741688 4.800295 2.438388 4.687052 6.166245 21 C 4.828879 2.528658 3.455452 6.032663 5.411100 22 C 3.915542 4.546493 6.180033 4.770687 2.436423 23 C 5.074821 5.075014 2.792774 5.196208 6.528077 24 C 4.939854 5.514852 7.018390 5.351144 3.585405 25 C 5.612360 3.474526 4.081994 6.530925 6.171120 26 C 6.159699 6.694678 8.324104 6.587893 4.722644 27 C 5.222604 5.699416 7.004497 5.437946 4.124360 28 C 7.352874 7.806945 9.420982 7.672584 5.972197 29 C 6.583873 6.968917 8.272468 6.705636 5.509126 30 C 7.536223 7.927334 9.399574 7.724867 6.301896 31 C 8.916901 9.250527 10.701064 9.038780 7.719117 32 H 1.093512 2.822680 2.633237 2.150217 2.110482 33 H 2.842507 1.091687 3.462193 4.181556 2.622860 34 H 2.745297 1.089040 2.864444 4.224428 3.066529 35 H 2.166711 4.187893 3.544131 1.090488 2.753589 36 H 2.171135 4.245991 2.706856 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726464 38 H 3.223912 2.423013 2.715579 3.777946 3.753988 39 H 3.749006 3.882315 2.129819 3.624628 4.935220 40 H 5.163144 5.067391 3.424257 5.650339 6.474464 41 H 5.621927 5.709012 3.422469 5.387534 7.021655 42 H 4.986074 2.864566 3.751027 6.271501 5.564687 43 H 4.950589 5.417295 7.179500 5.814151 3.496140 44 H 6.467930 4.457618 4.880130 7.254461 7.021473 45 H 6.339179 6.913967 8.605738 6.862247 4.846726 46 H 4.577674 5.051610 6.142356 4.721143 3.722664 47 H 8.289011 8.733367 10.412805 8.629324 6.866481 48 H 7.050436 7.368033 8.507778 7.059239 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628673 6.795000 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505460 4.151530 6.832437 4.226510 4.784599 22 C 6.653273 7.278628 1.367481 8.008328 8.548321 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897794 7.767527 1.475717 9.251491 9.140423 25 C 4.677918 4.178469 7.308227 5.290163 4.840821 26 C 9.121713 9.132133 2.510229 10.487123 10.499424 27 C 8.069232 7.525555 2.483456 9.376058 8.903923 28 C 10.310127 10.120154 3.780600 11.668331 11.500416 29 C 9.387483 8.690660 3.763103 10.676153 10.057463 30 C 10.430776 9.924646 4.269820 11.755847 11.302146 31 C 11.778230 11.143847 5.705174 13.088321 12.510932 32 H 2.753038 3.846047 4.310333 3.981407 4.815990 33 H 4.137737 4.473029 3.612468 5.461308 5.725210 34 H 2.924298 4.162971 4.688549 4.204466 5.161129 35 H 4.570983 3.833115 4.107394 5.593204 4.990936 36 H 3.385762 3.000768 5.355827 4.171967 3.851602 37 H 4.564675 4.627194 4.322447 5.532262 5.581772 38 H 3.997834 2.877108 4.909811 5.046635 4.191067 39 H 3.350238 1.082997 6.584821 3.865838 2.145909 40 H 2.151660 3.865253 8.645636 1.082425 3.409625 41 H 3.838909 2.163362 8.900483 3.399471 1.083103 42 H 3.405902 4.636690 7.082436 4.054140 5.150409 43 H 7.570227 8.315727 2.212041 8.914956 9.572491 44 H 5.562494 4.717733 8.035604 6.057860 5.271278 45 H 9.260550 9.533797 2.740511 10.626434 10.873823 46 H 7.291165 6.553949 2.671806 8.555905 7.924033 47 H 11.250138 11.155549 4.655326 12.615963 12.533515 48 H 9.712299 8.760999 4.630356 10.947179 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 4.794155 8.841909 0.000000 24 C 7.834472 2.538384 9.781423 0.000000 25 C 2.090525 7.713361 5.337674 8.010182 0.000000 26 C 8.959535 3.032865 11.088842 1.400356 9.212496 27 C 7.902034 3.763358 9.718274 1.400137 7.715785 28 C 9.988500 4.412963 12.186723 2.421562 10.029687 29 C 9.048443 4.946543 10.948242 2.421652 8.669225 30 C 10.029657 5.208993 12.124596 2.794298 9.784412 31 C 11.260871 6.620424 13.396121 4.229675 10.863900 32 H 4.832244 4.221899 4.843597 5.693701 5.970241 33 H 3.240223 3.838567 6.111541 4.607113 3.883933 34 H 2.645198 4.510100 5.149830 5.945690 4.135851 35 H 6.341662 4.878594 5.739977 4.914675 6.512259 36 H 6.020832 5.792175 4.341076 6.411281 6.495007 37 H 6.910527 4.658419 5.957326 5.393492 7.551776 38 H 3.706798 5.654414 5.090497 5.583084 3.187842 39 H 4.603485 7.258916 3.369687 7.386749 4.193921 40 H 4.714025 8.513577 2.161184 9.971221 6.017753 41 H 5.591628 9.418326 2.143918 9.810265 5.318386 42 H 1.080340 6.927821 4.875594 8.203906 3.149902 43 H 7.620483 1.079855 9.811902 2.943061 8.517519 44 H 3.134654 8.551743 5.900669 8.601770 1.080361 45 H 9.176241 2.746019 11.343089 2.161945 9.653981 46 H 7.212673 4.024183 8.803110 2.146125 6.907694 47 H 10.888816 5.076800 13.182738 3.404426 10.992162 48 H 9.315653 5.884812 11.089128 3.404743 8.698233 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146856 8.074004 7.525297 8.390100 33 H 5.748093 4.814907 6.820948 6.052546 6.952338 34 H 7.012025 6.349659 8.218296 7.659080 8.504191 35 H 6.209149 4.755920 7.159604 5.936293 7.043541 36 H 7.668895 6.417846 8.736810 7.656063 8.732650 37 H 6.493881 5.652010 7.607635 6.898649 7.785642 38 H 6.942363 5.169648 7.782331 6.244663 7.480537 39 H 8.779727 6.966943 9.660046 8.039437 9.332351 40 H 11.148908 10.203303 12.378831 11.530625 12.554968 41 H 11.191973 9.446564 12.120311 10.521571 11.816808 42 H 9.260720 8.437746 10.372113 9.641997 10.546157 43 H 2.930872 4.299456 4.259558 5.300421 5.284313 44 H 9.807639 8.156973 10.517459 8.991139 10.145341 45 H 1.084345 3.401881 2.132000 3.872436 3.385287 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266232 3.314922 0.000000 34 H 9.868220 2.595275 1.778606 0.000000 35 H 8.292855 3.058508 4.276895 4.727826 0.000000 36 H 10.020058 2.493837 4.742106 4.532875 1.776047 37 H 9.104561 2.475472 4.896659 4.856704 1.774497 38 H 8.646883 4.034885 2.568279 3.478297 3.477090 39 H 10.482647 4.300050 4.508519 4.619375 3.513609 40 H 13.914123 4.513231 6.141340 4.679412 6.470448 41 H 12.962103 5.791030 6.572842 6.161504 5.545227 42 H 11.825756 4.755020 3.634100 2.541519 6.740117 43 H 6.624506 5.157610 4.669530 5.284474 5.936712 44 H 11.129485 6.907434 4.773921 5.187480 7.119730 45 H 4.583951 6.830166 6.005149 7.066127 6.642461 46 H 4.598457 5.585206 4.269060 5.814461 3.952310 47 H 2.675066 8.948865 7.736512 9.076954 8.160342 48 H 2.675715 8.056741 6.502662 8.162182 6.180874 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139676 4.681540 2.399560 0.000000 40 H 4.982748 6.188883 6.023459 4.948185 0.000000 41 H 4.513167 6.280412 4.739081 2.495004 4.297512 42 H 6.247162 7.042442 4.523533 5.259572 4.309746 43 H 6.831108 5.625370 6.642820 8.316931 9.352777 44 H 7.182426 8.308150 3.712034 4.569610 6.816150 45 H 7.950316 6.657703 7.495663 9.291914 11.200521 46 H 5.623911 5.094934 4.210576 5.939490 9.435399 47 H 9.705730 8.494626 8.828933 10.721149 13.289277 48 H 7.925137 7.345306 6.299240 8.004440 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047891 0.000000 43 H 10.461533 7.598402 0.000000 44 H 5.549839 4.165655 9.358860 0.000000 45 H 11.635806 9.355375 2.296838 10.330759 0.000000 46 H 8.422878 7.817530 4.765034 7.319100 4.294303 47 H 13.173606 11.225889 4.717140 11.490019 2.455649 48 H 10.456957 10.002942 6.316365 8.896888 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833448 0.0627758 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200194037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778864003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000488 -0.000003031 -0.000001965 2 9 0.000000304 -0.000001971 -0.000000372 3 9 -0.000000130 0.000001638 0.000000266 4 8 -0.000000259 0.000001355 0.000000588 5 7 0.000000289 -0.000000872 0.000002794 6 7 -0.000000040 -0.000000308 -0.000001420 7 7 -0.000000139 0.000000475 0.000003530 8 7 0.000000207 -0.000000725 0.000004852 9 7 -0.000000220 0.000001772 -0.000000272 10 6 0.000000015 0.000000137 0.000000031 11 6 0.000000016 -0.000000354 -0.000001554 12 6 0.000000202 -0.000001130 0.000001418 13 6 -0.000000004 0.000000601 0.000000074 14 6 -0.000000182 0.000001028 -0.000002684 15 6 0.000000185 -0.000001008 -0.000001606 16 6 -0.000000069 -0.000000513 -0.000000129 17 6 -0.000000248 0.000001988 0.000000471 18 6 0.000000096 -0.000001342 -0.000001514 19 6 0.000000193 -0.000000144 0.000000030 20 6 -0.000000368 0.000002388 0.000000470 21 6 0.000000203 -0.000001326 0.000003607 22 6 0.000000374 -0.000002839 -0.000001769 23 6 -0.000000369 0.000001371 0.000000092 24 6 0.000000088 -0.000000625 -0.000001226 25 6 -0.000000034 0.000000508 0.000004701 26 6 0.000000300 -0.000001489 -0.000001581 27 6 -0.000000090 0.000000840 -0.000000728 28 6 0.000000140 -0.000000773 -0.000001424 29 6 -0.000000164 0.000001375 -0.000000371 30 6 -0.000000065 0.000000614 -0.000000756 31 6 -0.000000398 0.000001150 -0.000000391 32 1 0.000000131 -0.000001168 -0.000001933 33 1 0.000000209 -0.000001271 0.000001396 34 1 0.000000360 -0.000002210 0.000000886 35 1 -0.000000315 0.000001889 -0.000002378 36 1 -0.000000269 0.000001508 -0.000002696 37 1 -0.000000150 0.000000619 -0.000003863 38 1 -0.000000258 0.000001558 0.000001583 39 1 -0.000000440 0.000002849 0.000000568 40 1 0.000000125 -0.000001039 -0.000000303 41 1 -0.000000531 0.000003565 0.000000660 42 1 0.000000484 -0.000002530 0.000003183 43 1 0.000000567 -0.000003777 -0.000001913 44 1 -0.000000145 0.000001362 0.000005623 45 1 0.000000360 -0.000002579 -0.000002107 46 1 -0.000000228 0.000001402 -0.000000345 47 1 0.000000179 -0.000001483 -0.000001654 48 1 -0.000000400 0.000002518 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001542 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 0.000000077 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= -5.91D-12 DEPred=-9.21D-12 R= 6.42D-01 Trust test= 6.42D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.55176784D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47886 0.52114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 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0.00000 3.14046 D116 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 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 0.000016 0.000004 NO Predicted change in Energy=-1.896819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707173 2.595516 2 9 0 -3.549900 -0.986159 1.770229 3 9 0 -6.992739 -0.953919 -1.394643 4 8 0 -0.814905 0.232446 -1.269245 5 7 0 -2.113575 2.018092 0.699628 6 7 0 1.554223 -1.055081 0.250588 7 7 0 -1.845289 2.724874 -0.422860 8 7 0 -3.653220 3.571449 0.626019 9 7 0 8.627926 0.999094 -1.668043 10 6 0 -1.513026 -0.224066 -0.137179 11 6 0 -0.879509 -1.583713 0.285868 12 6 0 -1.361759 0.816101 1.000556 13 6 0 -2.998513 -0.432735 -0.467573 14 6 0 -0.817904 -2.562581 -0.891172 15 6 0 0.487902 -1.412408 0.896642 16 6 0 -3.943214 -0.798670 0.489586 17 6 0 -3.470737 -0.253435 -1.767727 18 6 0 2.656777 -0.986643 1.076202 19 6 0 -5.286719 -0.979823 0.211919 20 6 0 -4.810257 -0.424997 -2.099522 21 6 0 -3.197460 2.528949 1.301331 22 6 0 2.414575 -1.304243 2.384052 23 6 0 -5.696310 -0.785241 -1.097830 24 6 0 3.951390 -0.574438 0.500179 25 6 0 -2.795506 3.643927 -0.420746 26 6 0 5.149804 -0.724955 1.208802 27 6 0 3.986503 -0.017498 -0.783943 28 6 0 6.354434 -0.319945 0.656943 29 6 0 5.185925 0.388997 -1.347013 30 6 0 6.375594 0.240385 -0.625607 31 6 0 7.621236 0.659769 -1.202500 32 1 0 -1.532499 -2.000836 1.057477 33 1 0 -0.306829 1.078888 1.099787 34 1 0 -1.726857 0.428220 1.950429 35 1 0 -0.157128 -2.177702 -1.668609 36 1 0 -1.813203 -2.713671 -1.315769 37 1 0 -0.436502 -3.528730 -0.552584 38 1 0 -1.008384 1.180212 -1.368741 39 1 0 -2.756868 0.021664 -2.534274 40 1 0 -5.984101 -1.260506 0.990714 41 1 0 -5.164525 -0.283403 -3.113208 42 1 0 -3.605872 2.119165 2.213697 43 1 0 3.099187 -1.311113 3.219125 44 1 0 -2.864388 4.390442 -1.198661 45 1 0 5.151021 -1.173146 2.196186 46 1 0 3.059582 0.094184 -1.333799 47 1 0 7.278063 -0.441171 1.211240 48 1 0 5.205109 0.821958 -2.340692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447090 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602062 4.266567 6.291965 0.000000 5 N 5.072446 3.497820 6.084822 2.958300 0.000000 6 N 2.560201 5.325986 8.704457 3.095219 4.806119 7 N 5.961663 4.635419 6.401103 2.826704 1.353329 8 N 7.156795 4.700180 5.976154 4.774620 2.188342 9 N 9.349082 12.808684 15.744656 9.482291 11.046451 10 C 3.851506 2.892723 5.669317 1.406182 2.467424 11 C 2.835113 3.113099 6.371211 2.391857 3.829767 12 C 3.662360 2.937431 6.370077 2.406595 1.449333 13 C 5.013331 2.370245 4.133392 2.419358 2.855176 14 C 3.921562 4.126979 6.400770 2.820483 5.019161 15 C 1.745602 4.153153 7.837103 3.015611 4.309852 16 C 5.232685 1.352736 3.588039 3.734033 3.365389 17 C 6.249063 3.613901 3.610313 2.745544 3.617951 18 C 2.534771 6.245359 9.960888 4.363469 5.650354 19 C 6.540181 2.333433 2.343548 4.864213 4.392516 20 C 7.397004 4.108330 2.353686 4.133332 4.590863 21 C 5.939824 3.563715 5.814016 4.190269 1.340830 22 C 1.715963 6.004407 10.143905 5.112487 5.863389 23 C 7.495020 3.587925 1.340626 4.989307 4.891372 24 C 3.982235 7.619179 11.113429 5.147765 6.598848 25 C 7.097470 5.177565 6.301224 4.034964 2.088925 26 C 4.707195 8.721712 12.420616 6.529554 7.780761 27 C 4.968477 8.016200 11.036013 4.832339 6.599664 28 C 6.081088 9.988948 13.518800 7.444109 8.784955 29 C 6.286959 9.376721 12.252573 6.003375 7.754057 30 C 6.760398 10.283962 13.443590 7.219252 8.773967 31 C 8.191657 11.676492 14.704052 8.447220 10.011477 32 H 2.776252 2.368014 6.076442 3.303955 4.076455 33 H 3.337300 3.902745 7.419964 2.566499 2.075226 34 H 3.340769 2.314396 6.389783 3.352057 2.059550 35 H 4.386955 4.975568 6.949696 2.530014 5.200088 36 H 4.788821 3.940025 5.470882 3.111007 5.151857 37 H 3.828882 4.642560 7.093867 3.847497 5.928562 38 H 5.213414 4.583187 6.353557 0.972417 2.490310 39 H 6.455411 4.491476 4.493676 2.327220 3.854566 40 H 6.946830 2.570651 2.607926 5.835829 5.080837 41 H 8.349684 5.191227 2.597195 4.752420 5.398416 42 H 5.817896 3.137329 5.825360 4.845626 2.128278 43 H 2.453023 6.812873 11.102315 6.152084 6.678650 44 H 8.044453 6.179974 6.756025 4.636194 3.129739 45 H 4.441317 8.713347 12.665426 7.041105 8.074531 46 H 4.896149 7.381557 10.106997 3.877490 5.881990 47 H 6.782588 10.856070 14.515830 8.491330 9.721759 48 H 7.107829 9.839672 12.362696 6.142971 8.014826 6 7 8 9 10 6 N 0.000000 7 N 5.128184 0.000000 8 N 6.975900 2.255094 0.000000 9 N 7.611705 10.687237 12.755637 0.000000 10 C 3.201400 2.981319 4.423668 10.328532 0.000000 11 C 2.490733 4.472018 5.863861 10.043903 1.558509 12 C 3.544958 2.429676 3.603195 10.341602 1.548958 13 C 4.650858 3.361908 4.202151 11.775626 1.536026 14 C 3.033671 5.406664 6.925836 10.124859 2.553498 15 C 1.296962 4.929702 6.485441 8.868650 2.546498 16 C 5.508600 4.201096 4.381855 12.881028 2.574649 17 C 5.474163 3.649805 4.515867 12.163734 2.547977 18 C 1.379111 6.024213 7.797110 6.865032 4.409203 19 C 6.841465 5.096192 4.853234 14.179835 3.864428 20 C 6.813709 4.639388 4.973821 13.520317 3.842252 21 C 6.043825 2.199906 1.323091 12.288100 3.533514 22 C 2.313862 6.500690 7.980049 7.767276 4.790556 23 C 7.379788 5.254223 5.111420 14.446201 4.328699 24 C 2.457585 6.733420 8.662234 5.389544 5.512606 25 C 6.438285 1.321959 1.355227 11.791764 4.084916 26 C 3.735687 7.968372 9.812846 4.831761 6.815853 27 C 2.839510 6.454516 8.557680 4.833002 5.541280 28 C 4.873149 8.813192 10.737646 3.509158 7.908018 29 C 4.222197 7.466482 9.599549 3.510363 6.834873 30 C 5.068685 8.590501 10.641413 2.595248 7.917361 31 C 6.469993 9.720472 11.787057 1.159870 9.238550 32 H 3.327668 4.962013 5.977790 10.939026 2.141143 33 H 2.956091 2.719298 4.199482 9.353989 2.163951 34 H 3.981850 3.304716 3.917247 10.983659 2.197569 35 H 2.805765 5.332638 7.109199 9.341799 2.828503 36 H 4.067426 5.511451 6.830735 11.087195 2.770797 37 H 3.275212 6.411636 7.883459 10.193592 3.500324 38 H 3.766393 1.995265 4.085613 9.642658 1.934788 39 H 5.244077 3.549140 4.836515 11.459462 2.711751 40 H 7.577355 5.917027 5.377156 15.022853 4.726189 41 H 7.553289 5.225422 5.579045 13.927132 4.711021 42 H 6.368376 3.227688 2.152230 12.883644 3.923946 43 H 3.356289 7.348543 8.726890 7.732298 5.806802 44 H 7.160877 2.101082 2.149991 11.991449 4.924084 45 H 4.090996 8.426287 10.123797 5.633806 7.124244 46 H 2.469251 5.639867 7.809863 5.651286 4.737291 47 H 5.836273 9.794369 11.659183 3.490955 8.896550 48 H 4.854583 7.550317 9.738124 3.492779 7.147235 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526381 2.528628 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897981 3.869875 2.494856 0.000000 16 C 3.169240 3.087472 1.393743 3.845183 4.491898 17 C 3.563896 3.640753 1.394828 3.624642 4.910489 18 C 3.672389 4.405025 5.888324 4.292732 2.217552 19 C 4.449005 4.387779 2.448857 4.867467 5.831142 20 C 4.741676 4.800307 2.438388 4.687031 6.166236 21 C 4.828876 2.528657 3.455455 6.032663 5.411095 22 C 3.915542 4.546495 6.180033 4.770684 2.436423 23 C 5.074815 5.075022 2.792775 5.196199 6.528072 24 C 4.939854 5.514847 7.018389 5.351144 3.585405 25 C 5.612358 3.474526 4.081983 6.530923 6.171126 26 C 6.159699 6.694675 8.324103 6.587890 4.722644 27 C 5.222604 5.699406 7.004496 5.437948 4.124361 28 C 7.352873 7.806940 9.420981 7.672582 5.972197 29 C 6.583873 6.968907 8.272466 6.705638 5.509126 30 C 7.536222 7.927326 9.399573 7.724867 6.301896 31 C 8.916900 9.250519 10.701063 9.038780 7.719117 32 H 1.093512 2.822681 2.633233 2.150218 2.110482 33 H 2.842511 1.091687 3.462194 4.181556 2.622864 34 H 2.745294 1.089039 2.864453 4.224427 3.066518 35 H 2.166711 4.187891 3.544131 1.090488 2.753588 36 H 2.171136 4.245993 2.706855 1.092579 3.447192 37 H 2.163874 4.705943 4.019491 1.092498 2.726463 38 H 3.223913 2.423018 2.715570 3.777943 3.753999 39 H 3.748988 3.882330 2.129819 3.624595 4.935208 40 H 5.163150 5.067389 3.424257 5.650352 6.474468 41 H 5.621911 5.709027 3.422468 5.387505 7.021643 42 H 4.986069 2.864564 3.751038 6.271500 5.564676 43 H 4.950589 5.417299 7.179501 5.814148 3.496140 44 H 6.467928 4.457618 4.880114 7.254459 7.021481 45 H 6.339178 6.913967 8.605738 6.862243 4.846725 46 H 4.577674 5.051598 6.142354 4.721147 3.722664 47 H 8.289010 8.733364 10.412805 8.629322 6.866481 48 H 7.050436 7.368021 8.507776 7.059243 6.142049 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628675 6.794995 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133712 2.424378 0.000000 21 C 3.505442 4.151560 6.832434 4.226500 4.784633 22 C 6.653276 7.278624 1.367481 8.008329 8.548316 23 C 2.365040 2.384272 8.633715 1.386026 1.385010 24 C 7.897795 7.767523 1.475717 9.251491 9.140418 25 C 4.677884 4.178483 7.308243 5.290130 4.840832 26 C 9.121714 9.132129 2.510229 10.487123 10.499419 27 C 8.069232 7.525551 2.483456 9.376057 8.903920 28 C 10.310128 10.120150 3.780600 11.668330 11.500412 29 C 9.387483 8.690658 3.763103 10.676152 10.057461 30 C 10.430776 9.924643 4.269819 11.755846 11.302143 31 C 11.778229 11.143845 5.705173 13.088321 12.510930 32 H 2.753043 3.846031 4.310333 3.981407 4.815975 33 H 4.137736 4.473034 3.612469 5.461310 5.725217 34 H 2.924305 4.162987 4.688535 4.204476 5.161148 35 H 4.570993 3.833097 4.107391 5.593210 4.990919 36 H 3.385777 3.000742 5.355825 4.171975 3.851575 37 H 4.564688 4.627171 4.322444 5.532268 5.581748 38 H 3.997822 2.877102 4.909828 5.046622 4.191059 39 H 3.350238 1.082998 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405894 4.636725 7.082423 4.054144 5.150452 43 H 7.570230 8.315725 2.212041 8.914957 9.572487 44 H 5.562456 4.717741 8.035627 6.057819 5.271281 45 H 9.260552 9.533792 2.740511 10.626434 10.873817 46 H 7.291164 6.553946 2.671806 8.555904 7.924030 47 H 11.250139 11.155545 4.655326 12.615963 12.533511 48 H 9.712298 8.760998 4.630356 10.947178 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 4.794171 8.841906 0.000000 24 C 7.834469 2.538384 9.781420 0.000000 25 C 2.090525 7.713379 5.337662 8.010201 0.000000 26 C 8.959535 3.032864 11.088840 1.400356 9.212519 27 C 7.902030 3.763358 9.718272 1.400137 7.715801 28 C 9.988499 4.412963 12.186721 2.421562 10.029711 29 C 9.048440 4.946543 10.948241 2.421652 8.669244 30 C 10.029655 5.208992 12.124594 2.794297 9.784434 31 C 11.260869 6.620424 13.396120 4.229674 10.863924 32 H 4.832236 4.221899 4.843587 5.693701 5.970233 33 H 3.240223 3.838579 6.111546 4.607108 3.883936 34 H 2.645196 4.510090 5.149847 5.945674 4.135850 35 H 6.341665 4.878590 5.739971 4.914674 6.512262 36 H 6.020834 5.792173 4.341067 6.411280 6.495001 37 H 6.910525 4.658413 5.957315 5.393492 7.551774 38 H 3.706808 5.654433 5.090486 5.583101 3.187851 39 H 4.603528 7.258910 3.369687 7.386743 4.193958 40 H 4.714002 8.513580 2.161183 9.971223 6.017709 41 H 5.591674 9.418319 2.143918 9.810258 5.318413 42 H 1.080340 6.927808 4.875624 8.203892 3.149902 43 H 7.620483 1.079855 9.811901 2.943061 8.517540 44 H 3.134654 8.551767 5.900647 8.601797 1.080361 45 H 9.176241 2.746019 11.343086 2.161945 9.654005 46 H 7.212667 4.024183 8.803108 2.146125 6.907706 47 H 10.888816 5.076800 13.182736 3.404426 10.992188 48 H 9.315649 5.884812 11.089127 3.404743 8.698250 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454575 1.435378 32 H 6.804700 6.146856 8.074004 7.525297 8.390101 33 H 5.748093 4.814893 6.820944 6.052531 6.952327 34 H 7.012010 6.349640 8.218280 7.659061 8.504173 35 H 6.209146 4.755922 7.159602 5.936294 7.043540 36 H 7.668892 6.417848 8.736808 7.656064 8.732650 37 H 6.493878 5.652013 7.607633 6.898652 7.785642 38 H 6.942381 5.169660 7.782349 6.244675 7.480552 39 H 8.779722 6.966939 9.660041 8.039434 9.332348 40 H 11.148910 10.203304 12.378833 11.530625 12.554968 41 H 11.191966 9.446559 12.120305 10.521568 11.816804 42 H 9.260707 8.437732 10.372099 9.641983 10.546143 43 H 2.930872 4.299456 4.259557 5.300421 5.284313 44 H 9.807672 8.156998 10.517495 8.991168 10.145375 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796794 0.000000 33 H 8.266220 3.314929 0.000000 34 H 9.868202 2.595275 1.778606 0.000000 35 H 8.292855 3.058508 4.276891 4.727823 0.000000 36 H 10.020057 2.493838 4.742106 4.532879 1.776047 37 H 9.104562 2.475473 4.896661 4.856701 1.774497 38 H 8.646897 4.034885 2.568282 3.478302 3.477088 39 H 10.482644 4.300031 4.508527 4.619392 3.513578 40 H 13.914123 4.513236 6.141341 4.679420 6.470460 41 H 12.962101 5.791010 6.572851 6.161525 5.545201 42 H 11.825743 4.755010 3.634096 2.541515 6.740118 43 H 6.624505 5.157611 4.669544 5.284465 5.936708 44 H 11.129521 6.907425 4.773925 5.187479 7.119734 45 H 4.583950 6.830166 6.005154 7.066114 6.642456 46 H 4.598457 5.585206 4.269041 5.814442 3.952315 47 H 2.675065 8.948866 7.736510 9.076939 8.160339 48 H 2.675715 8.056742 6.502644 8.162163 6.180878 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976539 4.813242 0.000000 39 H 3.139636 4.681505 2.399562 0.000000 40 H 4.982764 6.188897 6.023445 4.948185 0.000000 41 H 4.513131 6.280377 4.739076 2.495003 4.297512 42 H 6.247167 7.042438 4.523542 5.259615 4.309737 43 H 6.831105 5.625363 6.642842 8.316927 9.352780 44 H 7.182418 8.308148 3.712041 4.569644 6.816097 45 H 7.950312 6.657697 7.495683 9.291907 11.200523 46 H 5.623914 5.094940 4.210585 5.939486 9.435399 47 H 9.705727 8.494622 8.828951 10.721144 13.289278 48 H 7.925140 7.345312 6.299249 8.004438 11.858893 41 42 43 44 45 41 H 0.000000 42 H 6.047945 0.000000 43 H 10.461527 7.598389 0.000000 44 H 5.549860 4.165655 9.358888 0.000000 45 H 11.635798 9.355362 2.296837 10.330792 0.000000 46 H 8.422874 7.817516 4.765034 7.319120 4.294303 47 H 13.173600 11.225876 4.717140 11.490057 2.455649 48 H 10.456956 10.002929 6.316365 8.896915 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201440172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3780109876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1626 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 2.22D-15 for 2700 1512. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000365 -0.000002965 -0.000001997 2 9 0.000000303 -0.000002102 -0.000000442 3 9 -0.000000390 0.000001726 0.000000206 4 8 -0.000000204 0.000001484 0.000000429 5 7 0.000000014 -0.000000711 0.000002765 6 7 0.000000024 -0.000000421 -0.000001301 7 7 0.000000067 0.000000500 0.000003559 8 7 0.000000105 -0.000000623 0.000004813 9 7 -0.000000353 0.000001728 -0.000000251 10 6 -0.000000047 0.000000118 0.000000216 11 6 0.000000049 -0.000000316 -0.000001517 12 6 0.000000187 -0.000001167 0.000001123 13 6 -0.000000150 0.000000462 0.000000179 14 6 -0.000000198 0.000000974 -0.000002685 15 6 0.000000196 -0.000001105 -0.000001658 16 6 0.000000256 -0.000000554 -0.000000116 17 6 -0.000000401 0.000002139 0.000000367 18 6 0.000000225 -0.000001215 -0.000001495 19 6 -0.000000158 -0.000000282 -0.000000246 20 6 -0.000000365 0.000002555 0.000000468 21 6 0.000000332 -0.000001681 0.000003498 22 6 0.000000433 -0.000002769 -0.000001821 23 6 0.000000003 0.000001260 0.000000339 24 6 0.000000058 -0.000000702 -0.000001283 25 6 0.000000109 0.000000493 0.000004843 26 6 0.000000156 -0.000001397 -0.000001640 27 6 -0.000000168 0.000000708 -0.000000574 28 6 0.000000065 -0.000000902 -0.000001264 29 6 -0.000000276 0.000001396 -0.000000380 30 6 -0.000000161 0.000000561 -0.000000710 31 6 0.000000073 0.000001334 -0.000000587 32 1 0.000000188 -0.000001247 -0.000001903 33 1 0.000000201 -0.000001290 0.000001391 34 1 0.000000344 -0.000002254 0.000000909 35 1 -0.000000323 0.000001879 -0.000002344 36 1 -0.000000267 0.000001502 -0.000002671 37 1 -0.000000139 0.000000608 -0.000003856 38 1 -0.000000148 0.000001583 0.000001681 39 1 -0.000000436 0.000003006 0.000000667 40 1 0.000000207 -0.000001132 -0.000000276 41 1 -0.000000570 0.000003701 0.000000722 42 1 0.000000343 -0.000002492 0.000003152 43 1 0.000000545 -0.000003733 -0.000001934 44 1 -0.000000124 0.000001424 0.000005645 45 1 0.000000378 -0.000002571 -0.000002127 46 1 -0.000000204 0.000001423 -0.000000332 47 1 0.000000231 -0.000001480 -0.000001663 48 1 -0.000000374 0.000002546 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000137 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.18D-11 DEPred=-1.90D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.03788191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52323 0.47677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87458 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 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0.00002 -0.75446 D7 1.35948 -0.00000 0.00001 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 -0.00000 0.00000 0.00000 -1.02912 D11 1.05639 -0.00000 -0.00000 0.00000 0.00000 1.05639 D12 3.12031 -0.00000 -0.00000 0.00000 0.00000 3.12031 D13 1.97102 -0.00000 -0.00000 0.00001 0.00001 1.97103 D14 -2.22666 -0.00000 -0.00000 0.00001 0.00001 -2.22665 D15 -0.16274 -0.00000 -0.00000 0.00001 0.00001 -0.16273 D16 -0.01651 -0.00000 -0.00000 0.00000 0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02844 -0.00000 -0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 -0.00000 -0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00001 -0.00001 -3.13915 D22 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00188 D23 -3.12648 -0.00000 -0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92748 -0.00000 -0.00000 -0.00010 -0.00010 -2.92758 D90 0.21580 -0.00000 -0.00000 -0.00010 -0.00010 0.21570 D91 0.22905 -0.00000 -0.00000 -0.00010 -0.00010 0.22895 D92 -2.91086 -0.00000 -0.00000 -0.00010 -0.00010 -2.91096 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 -0.00001 -0.00001 -3.11859 D105 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 -0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 -0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.327593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707177 2.595508 2 9 0 -3.549896 -0.986226 1.770212 3 9 0 -6.992747 -0.953877 -1.394648 4 8 0 -0.814904 0.232449 -1.269238 5 7 0 -2.113573 2.018077 0.699648 6 7 0 1.554224 -1.055096 0.250579 7 7 0 -1.845274 2.724870 -0.422831 8 7 0 -3.653197 3.571454 0.626053 9 7 0 8.627921 0.999098 -1.668054 10 6 0 -1.513027 -0.224076 -0.137179 11 6 0 -0.879509 -1.583726 0.285854 12 6 0 -1.361765 0.816079 1.000568 13 6 0 -2.998516 -0.432739 -0.467576 14 6 0 -0.817903 -2.562582 -0.891196 15 6 0 0.487901 -1.412423 0.896630 16 6 0 -3.943214 -0.798698 0.489576 17 6 0 -3.470744 -0.253396 -1.767723 18 6 0 2.656774 -0.986647 1.076197 19 6 0 -5.286721 -0.979840 0.211908 20 6 0 -4.810265 -0.424943 -2.099518 21 6 0 -3.197453 2.528940 1.301354 22 6 0 2.414567 -1.304241 2.384048 23 6 0 -5.696316 -0.785215 -1.097833 24 6 0 3.951388 -0.574440 0.500174 25 6 0 -2.795480 3.643935 -0.420708 26 6 0 5.149787 -0.724836 1.208847 27 6 0 3.986516 -0.017619 -0.783999 28 6 0 6.354417 -0.319827 0.656987 29 6 0 5.185939 0.388875 -1.347070 30 6 0 6.375593 0.240383 -0.625615 31 6 0 7.621232 0.659769 -1.202509 32 1 0 -1.532497 -2.000859 1.057460 33 1 0 -0.306835 1.078860 1.099810 34 1 0 -1.726872 0.428189 1.950434 35 1 0 -0.157129 -2.177693 -1.668629 36 1 0 -1.813202 -2.713669 -1.315793 37 1 0 -0.436499 -3.528734 -0.552619 38 1 0 -1.008372 1.180220 -1.368717 39 1 0 -2.756876 0.021724 -2.534264 40 1 0 -5.984100 -1.260544 0.990697 41 1 0 -5.164537 -0.283315 -3.113197 42 1 0 -3.605874 2.119151 2.213713 43 1 0 3.099175 -1.311109 3.219125 44 1 0 -2.864351 4.390459 -1.198615 45 1 0 5.150996 -1.172928 2.196277 46 1 0 3.059608 0.093973 -1.333893 47 1 0 7.278033 -0.440959 1.211325 48 1 0 5.205134 0.821744 -2.340789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602050 4.266568 6.291966 0.000000 5 N 5.072422 3.497852 6.084811 2.958297 0.000000 6 N 2.560200 5.325981 8.704466 3.095219 4.806120 7 N 5.961634 4.635451 6.401099 2.826699 1.353329 8 N 7.156772 4.700236 5.976156 4.774620 2.188342 9 N 9.349086 12.808685 15.744654 9.482286 11.046449 10 C 3.851494 2.892723 5.669318 1.406182 2.467425 11 C 2.835113 3.113084 6.371222 2.391856 3.829769 12 C 3.662338 2.937443 6.370067 2.406595 1.449334 13 C 5.013325 2.370245 4.133392 2.419359 2.855177 14 C 3.921572 4.126957 6.400788 2.820482 5.019161 15 C 1.745602 4.153143 7.837111 3.015607 4.309849 16 C 5.232675 1.352736 3.588040 3.734034 3.365403 17 C 6.249064 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245352 9.960894 4.363463 5.650343 19 C 6.540176 2.333433 2.343548 4.864214 4.392523 20 C 7.397007 4.108330 2.353686 4.133333 4.590842 21 C 5.939805 3.563767 5.814008 4.190269 1.340830 22 C 1.715963 6.004395 10.143907 5.112475 5.863366 23 C 7.495020 3.587924 1.340627 4.989308 4.891363 24 C 3.982237 7.619175 11.113434 5.147760 6.598840 25 C 7.097443 5.177611 6.301228 4.034962 2.088925 26 C 4.707196 8.721694 12.420619 6.529536 7.780698 27 C 4.968482 8.016215 11.036018 4.832352 6.599724 28 C 6.081089 9.988933 13.518802 7.444093 8.784901 29 C 6.286964 9.376735 12.252576 6.003386 7.754111 30 C 6.760402 10.283963 13.443592 7.219249 8.773965 31 C 8.191661 11.676493 14.704052 8.447215 10.011475 32 H 2.776252 2.367994 6.076457 3.303956 4.076460 33 H 3.337266 3.902751 7.419957 2.566503 2.075226 34 H 3.340756 2.314404 6.389766 3.352057 2.059550 35 H 4.386964 4.975549 6.949710 2.530013 5.200086 36 H 4.788829 3.939999 5.470902 3.111009 5.151859 37 H 3.828900 4.642535 7.093890 3.847496 5.928563 38 H 5.213389 4.583198 6.353565 0.972417 2.490303 39 H 6.455414 4.491476 4.493676 2.327220 3.854537 40 H 6.946822 2.570650 2.607927 5.835830 5.080850 41 H 8.349690 5.191227 2.597194 4.752421 5.398387 42 H 5.817884 3.137386 5.825348 4.845628 2.128279 43 H 2.453021 6.812859 11.102314 6.152071 6.678622 44 H 8.044424 6.180020 6.756035 4.636191 3.129739 45 H 4.441316 8.713318 12.665433 7.041082 8.074427 46 H 4.896156 7.381589 10.107004 3.877525 5.882115 47 H 6.782587 10.856046 14.515831 8.491307 9.721674 48 H 7.107834 9.839697 12.362698 6.142991 8.014920 6 7 8 9 10 6 N 0.000000 7 N 5.128178 0.000000 8 N 6.975900 2.255094 0.000000 9 N 7.611705 10.687221 12.755619 0.000000 10 C 3.201403 2.981319 4.423675 10.328532 0.000000 11 C 2.490733 4.472017 5.863870 10.043902 1.558509 12 C 3.544964 2.429676 3.603195 10.341609 1.548957 13 C 4.650862 3.361913 4.202166 11.775625 1.536027 14 C 3.033670 5.406662 6.925845 10.124854 2.553497 15 C 1.296961 4.929693 6.485441 8.868650 2.546496 16 C 5.508601 4.201115 4.381891 12.881027 2.574649 17 C 5.474173 3.649788 4.515854 12.163732 2.547977 18 C 1.379111 6.024191 7.797093 6.865034 4.409200 19 C 6.841468 5.096206 4.853266 14.179835 3.864428 20 C 6.813720 4.639372 4.973805 13.520315 3.842252 21 C 6.043829 2.199907 1.323091 12.288095 3.533520 22 C 2.313861 6.500658 7.980020 7.767282 4.790547 23 C 7.379795 5.254221 5.111426 14.446200 4.328699 24 C 2.457585 6.733400 8.662217 5.389545 5.512605 25 C 6.438279 1.321959 1.355227 11.791740 4.084921 26 C 3.735696 7.968296 9.812762 4.831762 6.815838 27 C 2.839499 6.454570 8.557740 4.833002 5.541298 28 C 4.873155 8.813122 10.737568 3.509159 7.908005 29 C 4.222190 7.466528 9.599602 3.510363 6.834888 30 C 5.068686 8.590486 10.641397 2.595248 7.917362 31 C 6.469993 9.720457 11.787040 1.159870 9.238550 32 H 3.327668 4.962016 5.977805 10.939025 2.141144 33 H 2.956096 2.719298 4.199478 9.353999 2.163951 34 H 3.981863 3.304716 3.917248 10.983676 2.197568 35 H 2.805764 5.332632 7.109202 9.341793 2.828502 36 H 4.067425 5.511452 6.830748 11.087190 2.770796 37 H 3.275209 6.411634 7.883469 10.193585 3.500324 38 H 3.766384 1.995257 4.085610 9.642642 1.934789 39 H 5.244090 3.549108 4.836485 11.459459 2.711752 40 H 7.577355 5.917048 5.377200 15.022852 4.726188 41 H 7.553303 5.225395 5.579013 13.927129 4.711021 42 H 6.368386 3.227688 2.152229 12.883648 3.923954 43 H 3.356289 7.348506 8.726854 7.732309 5.806791 44 H 7.160868 2.101082 2.149990 11.991415 4.924089 45 H 4.091013 8.426170 10.123665 5.633805 7.124222 46 H 2.469229 5.639993 7.809995 5.651285 4.737328 47 H 5.836282 9.794267 11.659065 3.490957 8.896530 48 H 4.854570 7.550411 9.738228 3.492778 7.147260 11 12 13 14 15 11 C 0.000000 12 C 2.549990 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910230 3.077459 0.000000 15 C 1.507383 2.897980 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845176 4.491896 17 C 3.563910 3.640742 1.394828 3.624665 4.910498 18 C 3.672390 4.405020 5.888323 4.292737 2.217553 19 C 4.449007 4.387777 2.448857 4.867468 5.831143 20 C 4.741690 4.800294 2.438388 4.687056 6.166246 21 C 4.828884 2.528659 3.455464 6.032671 5.411097 22 C 3.915542 4.546478 6.180027 4.770693 2.436423 23 C 5.074824 5.075013 2.792774 5.196214 6.528079 24 C 4.939854 5.514847 7.018389 5.351145 3.585405 25 C 5.612362 3.474526 4.081995 6.530927 6.171120 26 C 6.159710 6.694634 8.324095 6.587930 4.722651 27 C 5.222593 5.699460 7.004507 5.437902 4.124354 28 C 7.352882 7.806907 9.420973 7.672613 5.972202 29 C 6.583863 6.968955 8.272476 6.705597 5.509122 30 C 7.536222 7.927333 9.399573 7.724864 6.301897 31 C 8.916900 9.250526 10.701063 9.038776 7.719118 32 H 1.093512 2.822680 2.633238 2.150218 2.110482 33 H 2.842507 1.091687 3.462192 4.181554 2.622857 34 H 2.745296 1.089040 2.864445 4.224428 3.066525 35 H 2.166711 4.187891 3.544132 1.090488 2.753590 36 H 2.171135 4.245991 2.706858 1.092579 3.447192 37 H 2.163874 4.705943 4.019495 1.092498 2.726465 38 H 3.223912 2.423013 2.715578 3.777945 3.753988 39 H 3.749006 3.882315 2.129819 3.624628 4.935220 40 H 5.163148 5.067389 3.424256 5.650346 6.474466 41 H 5.621929 5.709011 3.422469 5.387539 7.021657 42 H 4.986081 2.864567 3.751045 6.271512 5.564684 43 H 4.950588 5.417279 7.179493 5.814157 3.496140 44 H 6.467931 4.457618 4.880129 7.254463 7.021473 45 H 6.339200 6.913894 8.605726 6.862316 4.846740 46 H 4.577652 5.051702 6.142377 4.721055 3.722652 47 H 8.289023 8.733309 10.412792 8.629372 6.866489 48 H 7.050419 7.368097 8.507791 7.059175 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628672 6.794999 0.000000 19 C 1.383807 2.782882 7.990379 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505470 4.151544 6.832424 4.226519 4.784613 22 C 6.653268 7.278624 1.367481 8.008325 8.548318 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897793 7.767527 1.475717 9.251492 9.140422 25 C 4.677916 4.178471 7.308221 5.290158 4.840819 26 C 9.121703 9.132129 2.510230 10.487117 10.499422 27 C 8.069244 7.525559 2.483456 9.376067 8.903925 28 C 10.310118 10.120149 3.780601 11.668325 11.500413 29 C 9.387493 8.690663 3.763104 10.676160 10.057464 30 C 10.430777 9.924644 4.269821 11.755847 11.302144 31 C 11.778229 11.143844 5.705175 13.088321 12.510930 32 H 2.753041 3.846048 4.310333 3.981411 4.815993 33 H 4.137736 4.473027 3.612459 5.461307 5.725209 34 H 2.924300 4.162972 4.688540 4.204467 5.161130 35 H 4.570986 3.833116 4.107397 5.593209 4.990940 36 H 3.385767 3.000771 5.355830 4.171974 3.851607 37 H 4.564680 4.627197 4.322452 5.532270 5.581778 38 H 3.997832 2.877106 4.909808 5.046633 4.191064 39 H 3.350238 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645637 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405920 4.636710 7.082421 4.054160 5.150431 43 H 7.570220 8.315722 2.212043 8.914950 9.572486 44 H 5.562489 4.717732 8.035600 6.057851 5.271272 45 H 9.260536 9.533794 2.740515 10.626426 10.873825 46 H 7.291188 6.553958 2.671806 8.555921 7.924037 47 H 11.250123 11.155542 4.655327 12.615953 12.533511 48 H 9.712314 8.761003 4.630356 10.947190 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794166 8.841906 0.000000 24 C 7.834461 2.538386 9.781423 0.000000 25 C 2.090525 7.713345 5.337669 8.010178 0.000000 26 C 8.959466 3.032859 11.088840 1.400356 9.212431 27 C 7.902093 3.763368 9.718278 1.400137 7.715856 28 C 9.988439 4.412961 12.186720 2.421563 10.029629 29 C 9.048496 4.946552 10.948245 2.421653 8.669291 30 C 10.029651 5.208998 12.124595 2.794299 9.784412 31 C 11.260865 6.620429 13.396119 4.229676 10.863901 32 H 4.832250 4.221899 4.843600 5.693701 5.970243 33 H 3.240220 3.838550 6.111539 4.607106 3.883933 34 H 2.645197 4.510084 5.149831 5.945684 4.135850 35 H 6.341669 4.878599 5.739982 4.914676 6.512262 36 H 6.020843 5.792180 4.341084 6.411282 6.495011 37 H 6.910535 4.658429 5.957333 5.393494 7.551779 38 H 3.706804 5.654405 5.090494 5.583082 3.187847 39 H 4.603499 7.258912 3.369687 7.386748 4.193927 40 H 4.714031 8.513574 2.161184 9.971222 6.017746 41 H 5.591642 9.418324 2.143918 9.810265 5.318385 42 H 1.080340 6.927795 4.875616 8.203893 3.149902 43 H 7.620456 1.079855 9.811898 2.943066 8.517500 44 H 3.134654 8.551728 5.900660 8.601768 1.080361 45 H 9.176127 2.746005 11.343088 2.161946 9.653873 46 H 7.212795 4.024198 8.803119 2.146125 6.907836 47 H 10.888719 5.076794 13.182733 3.404427 10.992068 48 H 9.315749 5.884824 11.089132 3.404744 8.698350 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146846 8.074011 7.525289 8.390101 33 H 5.748038 4.814963 6.820901 6.052592 6.952336 34 H 7.011980 6.349699 8.218258 7.659114 8.504189 35 H 6.209189 4.755868 7.159636 5.936248 7.043537 36 H 7.668930 6.417805 8.736838 7.656026 8.732647 37 H 6.493936 5.651949 7.607679 6.898595 7.785638 38 H 6.942334 5.169683 7.782305 6.244692 7.480536 39 H 8.779725 6.966945 9.660042 8.039437 9.332349 40 H 11.148902 10.203313 12.378825 11.530633 12.554969 41 H 11.191975 9.446562 12.120311 10.521568 11.816807 42 H 9.260649 8.437799 10.372049 9.642043 10.546147 43 H 2.930860 4.299475 4.259553 5.300440 5.284323 44 H 9.807575 8.157049 10.517402 8.991211 10.145345 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266230 3.314923 0.000000 34 H 9.868218 2.595276 1.778606 0.000000 35 H 8.292850 3.058508 4.276892 4.727825 0.000000 36 H 10.020053 2.493837 4.742105 4.532876 1.776047 37 H 9.104557 2.475473 4.896658 4.856704 1.774497 38 H 8.646882 4.034885 2.568278 3.478297 3.477088 39 H 10.482643 4.300050 4.508519 4.619377 3.513609 40 H 13.914123 4.513235 6.141340 4.679412 6.470453 41 H 12.962100 5.791032 6.572840 6.161505 5.545231 42 H 11.825746 4.755028 3.634094 2.541518 6.740126 43 H 6.624516 5.157609 4.669513 5.284455 5.936718 44 H 11.129489 6.907435 4.773922 5.187480 7.119732 45 H 4.583949 6.830187 6.005057 7.066051 6.642532 46 H 4.598456 5.585188 4.269175 5.814542 3.952203 47 H 2.675067 8.948877 7.736440 9.076895 8.160393 48 H 2.675715 8.056727 6.502740 8.162241 6.180799 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813242 0.000000 39 H 3.139676 4.681540 2.399559 0.000000 40 H 4.982756 6.188892 6.023456 4.948185 0.000000 41 H 4.513173 6.280418 4.739078 2.495004 4.297512 42 H 6.247178 7.042452 4.523540 5.259590 4.309764 43 H 6.831112 5.625380 6.642812 8.316926 9.352771 44 H 7.182428 8.308152 3.712039 4.569613 6.816139 45 H 7.950382 6.657804 7.495618 9.291913 11.200511 46 H 5.623830 5.094817 4.210654 5.939495 9.435417 47 H 9.705776 8.494696 8.828893 10.721144 13.289265 48 H 7.925073 7.345218 6.299292 8.004441 11.858906 41 42 43 44 45 41 H 0.000000 42 H 6.047913 0.000000 43 H 10.461529 7.598369 0.000000 44 H 5.549834 4.165655 9.358843 0.000000 45 H 11.635813 9.355258 2.296798 10.330651 0.000000 46 H 8.422876 7.817641 4.765060 7.319248 4.294303 47 H 13.173606 11.225790 4.717126 11.489924 2.455646 48 H 10.456952 10.003030 6.316388 8.897015 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833446 0.0627758 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4200750915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3779421187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2247 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000526 -0.000003053 -0.000001956 2 9 0.000000327 -0.000002008 -0.000000445 3 9 -0.000000117 0.000001656 0.000000288 4 8 -0.000000266 0.000001401 0.000000571 5 7 0.000000295 -0.000000904 0.000002671 6 7 -0.000000005 -0.000000330 -0.000001493 7 7 -0.000000057 0.000000551 0.000003868 8 7 -0.000000004 -0.000000609 0.000004860 9 7 -0.000000220 0.000001755 -0.000000295 10 6 -0.000000020 0.000000196 0.000000044 11 6 0.000000064 -0.000000466 -0.000001553 12 6 0.000000105 -0.000000983 0.000001443 13 6 0.000000008 0.000000566 0.000000099 14 6 -0.000000173 0.000001039 -0.000002669 15 6 0.000000097 -0.000000989 -0.000001554 16 6 -0.000000080 -0.000000527 -0.000000159 17 6 -0.000000216 0.000002015 0.000000551 18 6 0.000000080 -0.000001435 -0.000001577 19 6 0.000000294 -0.000000200 0.000000097 20 6 -0.000000372 0.000002451 0.000000453 21 6 0.000000349 -0.000001528 0.000003569 22 6 0.000000353 -0.000002687 -0.000001682 23 6 -0.000000446 0.000001325 0.000000078 24 6 0.000000171 -0.000000590 -0.000001170 25 6 0.000000030 0.000000462 0.000004522 26 6 0.000000256 -0.000001558 -0.000001562 27 6 -0.000000120 0.000000867 -0.000000660 28 6 0.000000203 -0.000000867 -0.000001361 29 6 -0.000000254 0.000001492 -0.000000452 30 6 -0.000000121 0.000000580 -0.000000730 31 6 -0.000000304 0.000001193 -0.000000423 32 1 0.000000134 -0.000001180 -0.000001968 33 1 0.000000169 -0.000001293 0.000001412 34 1 0.000000375 -0.000002224 0.000000844 35 1 -0.000000321 0.000001875 -0.000002372 36 1 -0.000000257 0.000001512 -0.000002688 37 1 -0.000000160 0.000000612 -0.000003842 38 1 -0.000000271 0.000001510 0.000001569 39 1 -0.000000449 0.000002916 0.000000573 40 1 0.000000106 -0.000001080 -0.000000321 41 1 -0.000000543 0.000003608 0.000000653 42 1 0.000000466 -0.000002556 0.000003154 43 1 0.000000560 -0.000003769 -0.000001941 44 1 -0.000000122 0.000001415 0.000005623 45 1 0.000000365 -0.000002630 -0.000002182 46 1 -0.000000242 0.000001448 -0.000000329 47 1 0.000000198 -0.000001533 -0.000001692 48 1 -0.000000392 0.000002553 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000057 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.86D-11 DEPred=-1.33D-10 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.38189757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81581 0.18419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 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 0.000019 0.000004 NO Predicted change in Energy=-8.521919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707164 2.595516 2 9 0 -3.549897 -0.986239 1.770211 3 9 0 -6.992743 -0.953889 -1.394653 4 8 0 -0.814903 0.232451 -1.269232 5 7 0 -2.113579 2.018081 0.699645 6 7 0 1.554225 -1.055090 0.250584 7 7 0 -1.845268 2.724875 -0.422830 8 7 0 -3.653208 3.571453 0.626030 9 7 0 8.627924 0.999084 -1.668063 10 6 0 -1.513028 -0.224073 -0.137174 11 6 0 -0.879508 -1.583721 0.285863 12 6 0 -1.361773 0.816084 1.000572 13 6 0 -2.998515 -0.432741 -0.467574 14 6 0 -0.817901 -2.562581 -0.891183 15 6 0 0.487903 -1.412414 0.896638 16 6 0 -3.943213 -0.798707 0.489575 17 6 0 -3.470742 -0.253394 -1.767721 18 6 0 2.656776 -0.986640 1.076200 19 6 0 -5.286719 -0.979852 0.211905 20 6 0 -4.810263 -0.424944 -2.099518 21 6 0 -3.197469 2.528939 1.301337 22 6 0 2.414571 -1.304229 2.384052 23 6 0 -5.696313 -0.785223 -1.097836 24 6 0 3.951390 -0.574438 0.500175 25 6 0 -2.795478 3.643936 -0.420719 26 6 0 5.149794 -0.724867 1.208833 27 6 0 3.986513 -0.017588 -0.783986 28 6 0 6.354424 -0.319861 0.656971 29 6 0 5.185936 0.388903 -1.347059 30 6 0 6.375594 0.240378 -0.625619 31 6 0 7.621234 0.659760 -1.202516 32 1 0 -1.532495 -2.000853 1.057470 33 1 0 -0.306844 1.078866 1.099821 34 1 0 -1.726886 0.428195 1.950436 35 1 0 -0.157127 -2.177694 -1.668618 36 1 0 -1.813200 -2.713670 -1.315781 37 1 0 -0.436497 -3.528731 -0.552604 38 1 0 -1.008369 1.180222 -1.368711 39 1 0 -2.756875 0.021732 -2.534260 40 1 0 -5.984098 -1.260563 0.990691 41 1 0 -5.164534 -0.283312 -3.113197 42 1 0 -3.605900 2.119149 2.213691 43 1 0 3.099180 -1.311094 3.219128 44 1 0 -2.864341 4.390461 -1.198626 45 1 0 5.151005 -1.172983 2.196251 46 1 0 3.059601 0.094028 -1.333870 47 1 0 7.278044 -0.441018 1.211297 48 1 0 5.205127 0.821793 -2.340769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602048 4.266568 6.291966 0.000000 5 N 5.072425 3.497865 6.084811 2.958296 0.000000 6 N 2.560201 5.325980 8.704465 3.095217 4.806124 7 N 5.961631 4.635467 6.401112 2.826699 1.353329 8 N 7.156778 4.700252 5.976150 4.774613 2.188342 9 N 9.349085 12.808690 15.744653 9.482287 11.046460 10 C 3.851495 2.892723 5.669318 1.406182 2.467425 11 C 2.835113 3.113077 6.371222 2.391856 3.829769 12 C 3.662341 2.937447 6.370065 2.406596 1.449334 13 C 5.013327 2.370245 4.133392 2.419359 2.855177 14 C 3.921572 4.126945 6.400785 2.820484 5.019161 15 C 1.745602 4.153141 7.837112 3.015605 4.309851 16 C 5.232678 1.352736 3.588040 3.734034 3.365410 17 C 6.249068 3.613902 3.610313 2.745545 3.617925 18 C 2.534771 6.245354 9.960894 4.363461 5.650349 19 C 6.540179 2.333433 2.343548 4.864214 4.392529 20 C 7.397011 4.108330 2.353686 4.133333 4.590837 21 C 5.939814 3.563779 5.813997 4.190263 1.340830 22 C 1.715963 6.004398 10.143910 5.112473 5.863371 23 C 7.495024 3.587924 1.340627 4.989308 4.891363 24 C 3.982236 7.619178 11.113434 5.147759 6.598848 25 C 7.097443 5.177629 6.301236 4.034958 2.088925 26 C 4.707196 8.721702 12.420620 6.529539 7.780722 27 C 4.968480 8.016214 11.036016 4.832348 6.599715 28 C 6.081089 9.988941 13.518802 7.444095 8.784923 29 C 6.286963 9.376735 12.252574 6.003383 7.754105 30 C 6.760401 10.283967 13.443591 7.219249 8.773974 31 C 8.191660 11.676497 14.704051 8.447216 10.011486 32 H 2.776252 2.367985 6.076459 3.303956 4.076460 33 H 3.337262 3.902752 7.419956 2.566506 2.075225 34 H 3.340765 2.314406 6.389760 3.352058 2.059550 35 H 4.386963 4.975540 6.949705 2.530015 5.200087 36 H 4.788829 3.939984 5.470897 3.111011 5.151857 37 H 3.828900 4.642520 7.093887 3.847498 5.928563 38 H 5.213385 4.583203 6.353569 0.972417 2.490300 39 H 6.455417 4.491476 4.493676 2.327220 3.854527 40 H 6.946825 2.570650 2.607927 5.835830 5.080859 41 H 8.349695 5.191227 2.597194 4.752421 5.398380 42 H 5.817898 3.137394 5.825326 4.845621 2.128279 43 H 2.453022 6.812864 11.102319 6.152069 6.678627 44 H 8.044422 6.180039 6.756050 4.636187 3.129739 45 H 4.441316 8.713328 12.665434 7.041085 8.074460 46 H 4.896154 7.381582 10.107000 3.877515 5.882088 47 H 6.782588 10.856056 14.515832 8.491312 9.721705 48 H 7.107833 9.839694 12.362695 6.142987 8.014904 6 7 8 9 10 6 N 0.000000 7 N 5.128175 0.000000 8 N 6.975903 2.255094 0.000000 9 N 7.611705 10.687222 12.755632 0.000000 10 C 3.201404 2.981322 4.423671 10.328535 0.000000 11 C 2.490733 4.472018 5.863868 10.043902 1.558509 12 C 3.544971 2.429676 3.603195 10.341622 1.548957 13 C 4.650861 3.361921 4.202161 11.775626 1.536027 14 C 3.033668 5.406665 6.925841 10.124851 2.553497 15 C 1.296962 4.929690 6.485442 8.868650 2.546496 16 C 5.508600 4.201129 4.381897 12.881030 2.574649 17 C 5.474173 3.649792 4.515837 12.163731 2.547977 18 C 1.379111 6.024188 7.797100 6.865033 4.409201 19 C 6.841467 5.096222 4.853271 14.179836 3.864428 20 C 6.813719 4.639379 4.973789 13.520313 3.842252 21 C 6.043835 2.199907 1.323092 12.288112 3.533515 22 C 2.313861 6.500654 7.980029 7.767280 4.790548 23 C 7.379794 5.254233 5.111420 14.446199 4.328699 24 C 2.457585 6.733398 8.662226 5.389545 5.512607 25 C 6.438277 1.321959 1.355227 11.791743 4.084920 26 C 3.735693 7.968309 9.812791 4.831762 6.815844 27 C 2.839502 6.454550 8.557728 4.833002 5.541296 28 C 4.873153 8.813135 10.737597 3.509159 7.908011 29 C 4.222192 7.466512 9.599593 3.510362 6.834887 30 C 5.068686 8.590485 10.641408 2.595248 7.917365 31 C 6.469993 9.720457 11.787052 1.159870 9.238553 32 H 3.327668 4.962018 5.977805 10.939025 2.141144 33 H 2.956104 2.719294 4.199479 9.354016 2.163952 34 H 3.981874 3.304716 3.917249 10.983694 2.197568 35 H 2.805762 5.332635 7.109197 9.341790 2.828502 36 H 4.067423 5.511457 6.830741 11.087187 2.770795 37 H 3.275207 6.411636 7.883465 10.193580 3.500324 38 H 3.766381 1.995256 4.085603 9.642642 1.934790 39 H 5.244090 3.549104 4.836462 11.459457 2.711752 40 H 7.577354 5.917066 5.377211 15.022855 4.726188 41 H 7.553303 5.225399 5.578991 13.927126 4.711021 42 H 6.368396 3.227688 2.152230 12.883672 3.923948 43 H 3.356289 7.348502 8.726865 7.732307 5.806793 44 H 7.160863 2.101082 2.149990 11.991412 4.924090 45 H 4.091008 8.426193 10.123707 5.633805 7.124229 46 H 2.469236 5.639955 7.809962 5.651285 4.737321 47 H 5.836279 9.794288 11.659105 3.490957 8.896538 48 H 4.854574 7.550383 9.738205 3.492778 7.147257 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845168 4.491895 17 C 3.563913 3.640738 1.394828 3.624669 4.910500 18 C 3.672389 4.405028 5.888325 4.292735 2.217553 19 C 4.449004 4.387777 2.448857 4.867460 5.831143 20 C 4.741693 4.800291 2.438388 4.687058 6.166248 21 C 4.828883 2.528658 3.455456 6.032666 5.411101 22 C 3.915542 4.546484 6.180030 4.770691 2.436423 23 C 5.074824 5.075011 2.792774 5.196211 6.528079 24 C 4.939854 5.514857 7.018390 5.351143 3.585405 25 C 5.612362 3.474526 4.081999 6.530926 6.171118 26 C 6.159706 6.694655 8.324099 6.587917 4.722649 27 C 5.222596 5.699458 7.004505 5.437911 4.124356 28 C 7.352879 7.806928 9.420977 7.672602 5.972201 29 C 6.583866 6.968956 8.272474 6.705605 5.509123 30 C 7.536222 7.927344 9.399574 7.724861 6.301897 31 C 8.916900 9.250538 10.701064 9.038773 7.719117 32 H 1.093512 2.822679 2.633240 2.150217 2.110482 33 H 2.842506 1.091687 3.462192 4.181556 2.622858 34 H 2.745298 1.089040 2.864441 4.224428 3.066532 35 H 2.166711 4.187893 3.544130 1.090488 2.753590 36 H 2.171135 4.245990 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223911 2.423013 2.715581 3.777947 3.753984 39 H 3.749011 3.882311 2.129819 3.624637 4.935222 40 H 5.163144 5.067391 3.424256 5.650336 6.474465 41 H 5.621933 5.709007 3.422469 5.387544 7.021659 42 H 4.986079 2.864567 3.751031 6.271505 5.564691 43 H 4.950588 5.417285 7.179496 5.814156 3.496140 44 H 6.467931 4.457618 4.880135 7.254463 7.021469 45 H 6.339194 6.913922 8.605731 6.862294 4.846736 46 H 4.577659 5.051686 6.142372 4.721077 3.722656 47 H 8.289020 8.733335 10.412797 8.629356 6.866487 48 H 7.050424 7.368091 8.507788 7.059190 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628673 6.795000 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505471 4.151526 6.832436 4.226517 4.784595 22 C 6.653271 7.278626 1.367481 8.008328 8.548320 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897795 7.767527 1.475717 9.251493 9.140422 25 C 4.677928 4.178466 7.308221 5.290172 4.840817 26 C 9.121708 9.132130 2.510230 10.487120 10.499423 27 C 8.069242 7.525557 2.483456 9.376065 8.903923 28 C 10.310123 10.120150 3.780601 11.668328 11.500413 29 C 9.387492 8.690660 3.763104 10.676159 10.057462 30 C 10.430779 9.924644 4.269821 11.755848 11.302143 31 C 11.778232 11.143844 5.705175 13.088322 12.510928 32 H 2.753039 3.846053 4.310333 3.981410 4.815998 33 H 4.137737 4.473026 3.612467 5.461308 5.725208 34 H 2.924297 4.162967 4.688554 4.204463 5.161123 35 H 4.570979 3.833119 4.107394 5.593202 4.990940 36 H 3.385756 3.000776 5.355828 4.171964 3.851610 37 H 4.564672 4.627201 4.322449 5.532261 5.581781 38 H 3.997837 2.877107 4.909804 5.046638 4.191066 39 H 3.350238 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405913 4.636687 7.082438 4.054148 5.150405 43 H 7.570225 8.315724 2.212042 8.914955 9.572489 44 H 5.562505 4.717731 8.035595 6.057870 5.271276 45 H 9.260542 9.533795 2.740514 10.626430 10.873825 46 H 7.291182 6.553954 2.671806 8.555917 7.924034 47 H 11.250130 11.155544 4.655327 12.615958 12.533512 48 H 9.712312 8.761000 4.630356 10.947187 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881893 0.000000 23 C 4.794155 8.841909 0.000000 24 C 7.834475 2.538386 9.781423 0.000000 25 C 2.090525 7.713346 5.337676 8.010178 0.000000 26 C 8.959498 3.032861 11.088841 1.400356 9.212450 27 C 7.902087 3.763365 9.718276 1.400137 7.715836 28 C 9.988470 4.412962 12.186721 2.421563 10.029646 29 C 9.048494 4.946550 10.948243 2.421653 8.669274 30 C 10.029667 5.208996 12.124595 2.794299 9.784414 31 C 11.260881 6.620428 13.396119 4.229676 10.863904 32 H 4.832249 4.221899 4.843602 5.693701 5.970244 33 H 3.240222 3.838554 6.111539 4.607119 3.883932 34 H 2.645198 4.510098 5.149826 5.945700 4.135850 35 H 6.341664 4.878597 5.739978 4.914673 6.512260 36 H 6.020835 5.792179 4.341080 6.411279 6.495010 37 H 6.910531 4.658427 5.957330 5.393491 7.551778 38 H 3.706798 5.654401 5.090498 5.583079 3.187842 39 H 4.603478 7.258914 3.369687 7.386747 4.193913 40 H 4.714035 8.513578 2.161184 9.971224 6.017765 41 H 5.591620 9.418326 2.143918 9.810264 5.318378 42 H 1.080340 6.927814 4.875594 8.203912 3.149902 43 H 7.620470 1.079855 9.811902 2.943065 8.517500 44 H 3.134654 8.551725 5.900673 8.601764 1.080361 45 H 9.176171 2.746009 11.343090 2.161946 9.653903 46 H 7.212769 4.024193 8.803115 2.146125 6.907796 47 H 10.888761 5.076796 13.182735 3.404427 10.992096 48 H 9.315734 5.884820 11.089129 3.404744 8.698320 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146849 8.074009 7.525291 8.390100 33 H 5.748063 4.814961 6.820926 6.052594 6.952351 34 H 7.012007 6.349702 8.218285 7.659120 8.504206 35 H 6.209174 4.755879 7.159623 5.936256 7.043534 36 H 7.668917 6.417814 8.736827 7.656033 8.732644 37 H 6.493917 5.651963 7.607662 6.898606 7.785634 38 H 6.942338 5.169671 7.782310 6.244683 7.480535 39 H 8.779725 6.966943 9.660042 8.039434 9.332348 40 H 11.148906 10.203311 12.378829 11.530632 12.554970 41 H 11.191974 9.446560 12.120309 10.521566 11.816804 42 H 9.260687 8.437799 10.372087 9.642047 10.546169 43 H 2.930864 4.299470 4.259555 5.300434 5.284320 44 H 9.807589 8.157023 10.517414 8.991188 10.145340 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393943 47 H 2.147097 3.872289 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266246 3.314918 0.000000 34 H 9.868236 2.595275 1.778606 0.000000 35 H 8.292846 3.058508 4.276897 4.727828 0.000000 36 H 10.020050 2.493837 4.742106 4.532873 1.776047 37 H 9.104552 2.475472 4.896659 4.856705 1.774497 38 H 8.646881 4.034886 2.568279 3.478297 3.477090 39 H 10.482642 4.300056 4.508517 4.619371 3.513616 40 H 13.914125 4.513232 6.141340 4.679410 6.470444 41 H 12.962097 5.791038 6.572839 6.161498 5.545234 42 H 11.825770 4.755025 3.634098 2.541519 6.740120 43 H 6.624513 5.157610 4.669515 5.284469 5.936716 44 H 11.129485 6.907437 4.773920 5.187480 7.119731 45 H 4.583950 6.830180 6.005089 7.066086 6.642509 46 H 4.598456 5.585193 4.269157 5.814533 3.952230 47 H 2.675067 8.948874 7.736472 9.076928 8.160375 48 H 2.675714 8.056731 6.502735 8.162240 6.180816 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139688 4.681550 2.399558 0.000000 40 H 4.982742 6.188879 6.023462 4.948185 0.000000 41 H 4.513179 6.280424 4.739080 2.495004 4.297512 42 H 6.247165 7.042446 4.523534 5.259567 4.309757 43 H 6.831112 5.625379 6.642807 8.316927 9.352776 44 H 7.182430 8.308152 3.712034 4.569602 6.816163 45 H 7.950361 6.657772 7.495626 9.291913 11.200517 46 H 5.623850 5.094847 4.210631 5.939492 9.435412 47 H 9.705760 8.494672 8.828901 10.721144 13.289271 48 H 7.925088 7.345238 6.299278 8.004437 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047884 0.000000 43 H 10.461532 7.598392 0.000000 44 H 5.549832 4.165655 9.358839 0.000000 45 H 11.635812 9.355310 2.296810 10.330676 0.000000 46 H 8.422874 7.817622 4.765052 7.319202 4.294303 47 H 13.173605 11.225840 4.717131 11.489947 2.455647 48 H 10.456949 10.003021 6.316381 8.896977 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833446 0.0627758 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198390769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777061006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 6.88D-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 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000513 -0.000002987 -0.000001915 2 9 0.000000324 -0.000001991 -0.000000366 3 9 -0.000000082 0.000001666 0.000000296 4 8 -0.000000161 0.000001393 0.000000630 5 7 0.000000282 -0.000001071 0.000002928 6 7 0.000000253 -0.000000251 -0.000001525 7 7 -0.000000018 0.000000575 0.000003359 8 7 0.000000365 -0.000000908 0.000004854 9 7 -0.000000272 0.000001757 -0.000000257 10 6 0.000000023 0.000000192 -0.000000153 11 6 0.000000000 -0.000000399 -0.000001639 12 6 0.000000237 -0.000001213 0.000001424 13 6 -0.000000001 0.000000602 0.000000139 14 6 -0.000000181 0.000001038 -0.000002679 15 6 -0.000000037 -0.000001136 -0.000001429 16 6 -0.000000162 -0.000000554 -0.000000083 17 6 -0.000000275 0.000002003 0.000000419 18 6 0.000000232 -0.000001338 -0.000001417 19 6 0.000000259 -0.000000176 0.000000066 20 6 -0.000000382 0.000002433 0.000000485 21 6 -0.000000027 -0.000001051 0.000003525 22 6 0.000000348 -0.000002784 -0.000001923 23 6 -0.000000452 0.000001340 0.000000033 24 6 0.000000048 -0.000000606 -0.000001225 25 6 -0.000000229 0.000000656 0.000004816 26 6 0.000000146 -0.000001514 -0.000001616 27 6 -0.000000099 0.000000775 -0.000000572 28 6 0.000000134 -0.000000870 -0.000001225 29 6 -0.000000374 0.000001406 -0.000000489 30 6 -0.000000185 0.000000584 -0.000000721 31 6 -0.000000070 0.000001252 -0.000000539 32 1 0.000000126 -0.000001177 -0.000001912 33 1 0.000000276 -0.000001267 0.000001398 34 1 0.000000342 -0.000002248 0.000000924 35 1 -0.000000309 0.000001893 -0.000002384 36 1 -0.000000259 0.000001510 -0.000002684 37 1 -0.000000146 0.000000617 -0.000003846 38 1 -0.000000295 0.000001487 0.000001638 39 1 -0.000000454 0.000002893 0.000000573 40 1 0.000000117 -0.000001059 -0.000000315 41 1 -0.000000526 0.000003601 0.000000673 42 1 0.000000537 -0.000002546 0.000003111 43 1 0.000000521 -0.000003763 -0.000001966 44 1 -0.000000118 0.000001337 0.000005641 45 1 0.000000378 -0.000002555 -0.000002136 46 1 -0.000000207 0.000001396 -0.000000363 47 1 0.000000228 -0.000001455 -0.000001646 48 1 -0.000000367 0.000002518 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000088 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= 1.14D-11 DEPred=-8.52D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.65961096D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21119 0.78881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000015 0.000004 NO Predicted change in Energy=-3.350431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707169 2.595511 2 9 0 -3.549898 -0.986222 1.770212 3 9 0 -6.992742 -0.953889 -1.394655 4 8 0 -0.814904 0.232456 -1.269234 5 7 0 -2.113580 2.018081 0.699652 6 7 0 1.554225 -1.055090 0.250581 7 7 0 -1.845281 2.724876 -0.422825 8 7 0 -3.653212 3.571449 0.626053 9 7 0 8.627926 0.999080 -1.668060 10 6 0 -1.513027 -0.224070 -0.137176 11 6 0 -0.879508 -1.583720 0.285857 12 6 0 -1.361769 0.816084 1.000571 13 6 0 -2.998515 -0.432736 -0.467576 14 6 0 -0.817901 -2.562575 -0.891193 15 6 0 0.487902 -1.412415 0.896633 16 6 0 -3.943214 -0.798697 0.489574 17 6 0 -3.470740 -0.253398 -1.767724 18 6 0 2.656776 -0.986643 1.076198 19 6 0 -5.286720 -0.979843 0.211904 20 6 0 -4.810261 -0.424950 -2.099522 21 6 0 -3.197465 2.528937 1.301354 22 6 0 2.414569 -1.304235 2.384049 23 6 0 -5.696312 -0.785222 -1.097838 24 6 0 3.951390 -0.574440 0.500174 25 6 0 -2.795492 3.643935 -0.420705 26 6 0 5.149791 -0.724846 1.208843 27 6 0 3.986518 -0.017613 -0.783996 28 6 0 6.354421 -0.319841 0.656982 29 6 0 5.185941 0.388877 -1.347069 30 6 0 6.375596 0.240375 -0.625618 31 6 0 7.621237 0.659756 -1.202514 32 1 0 -1.532496 -2.000853 1.057462 33 1 0 -0.306839 1.078869 1.099815 34 1 0 -1.726875 0.428193 1.950437 35 1 0 -0.157125 -2.177686 -1.668626 36 1 0 -1.813199 -2.713662 -1.315792 37 1 0 -0.436497 -3.528727 -0.552616 38 1 0 -1.008375 1.180226 -1.368715 39 1 0 -2.756872 0.021722 -2.534265 40 1 0 -5.984100 -1.260548 0.990692 41 1 0 -5.164531 -0.283325 -3.113202 42 1 0 -3.605886 2.119144 2.213712 43 1 0 3.099177 -1.311103 3.219126 44 1 0 -2.864364 4.390460 -1.198611 45 1 0 5.150999 -1.172943 2.196270 46 1 0 3.059609 0.093986 -1.333888 47 1 0 7.278038 -0.440980 1.211317 48 1 0 5.205136 0.821749 -2.340787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602049 4.266568 6.291965 0.000000 5 N 5.072423 3.497848 6.084813 2.958298 0.000000 6 N 2.560201 5.325983 8.704464 3.095220 4.806125 7 N 5.961635 4.635448 6.401103 2.826701 1.353329 8 N 7.156773 4.700228 5.976153 4.774619 2.188342 9 N 9.349086 12.808691 15.744654 9.482290 11.046464 10 C 3.851495 2.892723 5.669317 1.406182 2.467425 11 C 2.835113 3.113085 6.371220 2.391856 3.829769 12 C 3.662339 2.937442 6.370069 2.406595 1.449334 13 C 5.013326 2.370245 4.133392 2.419358 2.855177 14 C 3.921572 4.126957 6.400782 2.820483 5.019162 15 C 1.745602 4.153145 7.837109 3.015607 4.309851 16 C 5.232678 1.352736 3.588040 3.734034 3.365402 17 C 6.249064 3.613902 3.610313 2.745545 3.617934 18 C 2.534771 6.245355 9.960893 4.363464 5.650349 19 C 6.540178 2.333433 2.343548 4.864214 4.392523 20 C 7.397007 4.108330 2.353686 4.133333 4.590845 21 C 5.939807 3.563759 5.814007 4.190268 1.340830 22 C 1.715963 6.004399 10.143907 5.112475 5.863370 23 C 7.495021 3.587925 1.340626 4.989308 4.891365 24 C 3.982236 7.619179 11.113433 5.147762 6.598850 25 C 7.097444 5.177606 6.301228 4.034962 2.088925 26 C 4.707195 8.721700 12.420619 6.529539 7.780712 27 C 4.968481 8.016218 11.036017 4.832354 6.599732 28 C 6.081089 9.988938 13.518802 7.444096 8.784915 29 C 6.286964 9.376739 12.252576 6.003388 7.754120 30 C 6.760402 10.283967 13.443591 7.219252 8.773978 31 C 8.191660 11.676498 14.704052 8.447219 10.011490 32 H 2.776253 2.367995 6.076454 3.303956 4.076459 33 H 3.337267 3.902750 7.419958 2.566503 2.075226 34 H 3.340757 2.314403 6.389769 3.352057 2.059550 35 H 4.386963 4.975550 6.949705 2.530015 5.200088 36 H 4.788830 3.939999 5.470895 3.111009 5.151857 37 H 3.828901 4.642535 7.093882 3.847497 5.928563 38 H 5.213390 4.583197 6.353563 0.972417 2.490305 39 H 6.455413 4.491476 4.493676 2.327220 3.854542 40 H 6.946825 2.570650 2.607926 5.835830 5.080850 41 H 8.349689 5.191227 2.597194 4.752421 5.398391 42 H 5.817885 3.137376 5.825345 4.845626 2.128279 43 H 2.453021 6.812864 11.102316 6.152071 6.678627 44 H 8.044425 6.180014 6.756035 4.636192 3.129738 45 H 4.441316 8.713324 12.665433 7.041084 8.074442 46 H 4.896156 7.381590 10.107002 3.877526 5.882118 47 H 6.782587 10.856052 14.515830 8.491311 9.721691 48 H 7.107834 9.839700 12.362697 6.142994 8.014928 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975905 2.255094 0.000000 9 N 7.611705 10.687238 12.755642 0.000000 10 C 3.201404 2.981320 4.423672 10.328536 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544969 2.429676 3.603195 10.341620 1.548958 13 C 4.650862 3.361914 4.202161 11.775627 1.536027 14 C 3.033668 5.406664 6.925842 10.124849 2.553497 15 C 1.296962 4.929695 6.485441 8.868650 2.546497 16 C 5.508601 4.201114 4.381884 12.881031 2.574649 17 C 5.474171 3.649793 4.515852 12.163732 2.547977 18 C 1.379111 6.024198 7.797101 6.865033 4.409201 19 C 6.841468 5.096207 4.853259 14.179837 3.864428 20 C 6.813717 4.639377 4.973804 13.520314 3.842252 21 C 6.043834 2.199907 1.323091 12.288114 3.533517 22 C 2.313861 6.500662 7.980027 7.767281 4.790548 23 C 7.379794 5.254224 5.111423 14.446200 4.328699 24 C 2.457585 6.733410 8.662230 5.389545 5.512607 25 C 6.438284 1.321959 1.355227 11.791761 4.084920 26 C 3.735695 7.968309 9.812781 4.831762 6.815841 27 C 2.839500 6.454577 8.557750 4.833002 5.541300 28 C 4.873155 8.813138 10.737589 3.509159 7.908009 29 C 4.222190 7.466539 9.599616 3.510363 6.834890 30 C 5.068686 8.590500 10.641416 2.595248 7.917365 31 C 6.469993 9.720472 11.787061 1.159870 9.238554 32 H 3.327668 4.962015 5.977801 10.939025 2.141144 33 H 2.956102 2.719297 4.199479 9.354012 2.163951 34 H 3.981867 3.304716 3.917248 10.983686 2.197568 35 H 2.805761 5.332636 7.109201 9.341787 2.828502 36 H 4.067423 5.511453 6.830742 11.087184 2.770795 37 H 3.275207 6.411635 7.883465 10.193578 3.500324 38 H 3.766388 1.995259 4.085610 9.642652 1.934789 39 H 5.244087 3.549115 4.836486 11.459458 2.711752 40 H 7.577356 5.917048 5.377192 15.022855 4.726189 41 H 7.553300 5.225401 5.579014 13.927127 4.711021 42 H 6.368390 3.227688 2.152230 12.883666 3.923950 43 H 3.356289 7.348510 8.726862 7.732309 5.806792 44 H 7.160873 2.101082 2.149991 11.991437 4.924088 45 H 4.091012 8.426185 10.123684 5.633805 7.124225 46 H 2.469231 5.639997 7.810000 5.651285 4.737329 47 H 5.836281 9.794285 11.659089 3.490957 8.896534 48 H 4.854571 7.550420 9.738240 3.492778 7.147262 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897981 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845174 4.491897 17 C 3.563908 3.640744 1.394828 3.624661 4.910496 18 C 3.672389 4.405025 5.888324 4.292735 2.217553 19 C 4.449006 4.387777 2.448857 4.867464 5.831143 20 C 4.741688 4.800296 2.438388 4.687050 6.166244 21 C 4.828882 2.528658 3.455460 6.032668 5.411098 22 C 3.915542 4.546482 6.180029 4.770691 2.436423 23 C 5.074822 5.075014 2.792774 5.196209 6.528077 24 C 4.939854 5.514854 7.018390 5.351142 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159709 6.694644 8.324097 6.587924 4.722651 27 C 5.222594 5.699466 7.004508 5.437901 4.124355 28 C 7.352881 7.806918 9.420976 7.672608 5.972202 29 C 6.583863 6.968962 8.272477 6.705595 5.509122 30 C 7.536222 7.927342 9.399575 7.724860 6.301897 31 C 8.916899 9.250536 10.701065 9.038771 7.719117 32 H 1.093512 2.822679 2.633237 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181556 2.622859 34 H 2.745296 1.089039 2.864446 4.224428 3.066526 35 H 2.166711 4.187892 3.544131 1.090488 2.753589 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777945 3.753989 39 H 3.749003 3.882318 2.129819 3.624622 4.935217 40 H 5.163147 5.067390 3.424257 5.650343 6.474467 41 H 5.621926 5.709013 3.422469 5.387532 7.021654 42 H 4.986077 2.864566 3.751040 6.271507 5.564684 43 H 4.950588 5.417283 7.179495 5.814155 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021474 45 H 6.339198 6.913904 8.605728 6.862308 4.846739 46 H 4.577654 5.051704 6.142377 4.721057 3.722653 47 H 8.289022 8.733321 10.412794 8.629365 6.866488 48 H 7.050420 7.368103 8.507793 7.059174 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628674 6.794998 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151543 6.832432 4.226514 4.784612 22 C 6.653271 7.278623 1.367481 8.008327 8.548317 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897796 7.767526 1.475717 9.251493 9.140421 25 C 4.677911 4.178472 7.308228 5.290154 4.840821 26 C 9.121707 9.132129 2.510230 10.487119 10.499421 27 C 8.069245 7.525558 2.483456 9.376068 8.903923 28 C 10.310122 10.120149 3.780601 11.668327 11.500413 29 C 9.387495 8.690662 3.763104 10.676161 10.057463 30 C 10.430780 9.924644 4.269821 11.755849 11.302143 31 C 11.778232 11.143844 5.705175 13.088323 12.510929 32 H 2.753041 3.846046 4.310334 3.981410 4.815990 33 H 4.137737 4.473029 3.612466 5.461308 5.725210 34 H 2.924301 4.162974 4.688545 4.204468 5.161132 35 H 4.570985 3.833112 4.107394 5.593207 4.990935 36 H 3.385765 3.000764 5.355828 4.171970 3.851600 37 H 4.564678 4.627191 4.322449 5.532265 5.581771 38 H 3.997831 2.877104 4.909812 5.046631 4.191062 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405912 4.636708 7.082428 4.054153 5.150430 43 H 7.570223 8.315722 2.212043 8.914953 9.572486 44 H 5.562485 4.717733 8.035607 6.057848 5.271274 45 H 9.260539 9.533793 2.740514 10.626428 10.873823 46 H 7.291188 6.553957 2.671806 8.555921 7.924036 47 H 11.250128 11.155542 4.655327 12.615956 12.533511 48 H 9.712316 8.761003 4.630356 10.947191 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794164 8.841907 0.000000 24 C 7.834473 2.538386 9.781423 0.000000 25 C 2.090525 7.713350 5.337668 8.010189 0.000000 26 C 8.959483 3.032860 11.088840 1.400356 9.212448 27 C 7.902102 3.763367 9.718278 1.400137 7.715865 28 C 9.988457 4.412961 12.186720 2.421563 10.029648 29 C 9.048508 4.946552 10.948245 2.421653 8.669304 30 C 10.029668 5.208997 12.124595 2.794299 9.784430 31 C 11.260883 6.620429 13.396120 4.229676 10.863921 32 H 4.832246 4.221900 4.843598 5.693701 5.970240 33 H 3.240221 3.838555 6.111541 4.607116 3.883934 34 H 2.645197 4.510088 5.149834 5.945691 4.135850 35 H 6.341667 4.878597 5.739978 4.914671 6.512262 36 H 6.020838 5.792179 4.341078 6.411279 6.495008 37 H 6.910531 4.658428 5.957327 5.393490 7.551777 38 H 3.706805 5.654408 5.090492 5.583088 3.187847 39 H 4.603501 7.258911 3.369687 7.386746 4.193931 40 H 4.714026 8.513577 2.161184 9.971224 6.017742 41 H 5.591644 9.418322 2.143918 9.810263 5.318389 42 H 1.080340 6.927800 4.875612 8.203904 3.149902 43 H 7.620463 1.079855 9.811899 2.943066 8.517506 44 H 3.134654 8.551733 5.900659 8.601779 1.080361 45 H 9.176145 2.746006 11.343088 2.161946 9.653890 46 H 7.212799 4.024197 8.803118 2.146125 6.907840 47 H 10.888741 5.076794 13.182734 3.404427 10.992090 48 H 9.315760 5.884823 11.089132 3.404744 8.698362 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146847 8.074011 7.525289 8.390100 33 H 5.748051 4.814970 6.820915 6.052600 6.952348 34 H 7.011990 6.349704 8.218268 7.659121 8.504198 35 H 6.209181 4.755867 7.159629 5.936245 7.043531 36 H 7.668924 6.417804 8.736832 7.656023 8.732642 37 H 6.493928 5.651949 7.607671 6.898593 7.785633 38 H 6.942342 5.169688 7.782315 6.244699 7.480545 39 H 8.779723 6.966943 9.660041 8.039435 9.332348 40 H 11.148905 10.203314 12.378828 11.530635 12.554971 41 H 11.191972 9.446560 12.120308 10.521566 11.816804 42 H 9.260665 8.437807 10.372067 9.642054 10.546163 43 H 2.930861 4.299474 4.259553 5.300439 5.284322 44 H 9.807592 8.157058 10.517421 8.991225 10.145363 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266242 3.314923 0.000000 34 H 9.868228 2.595275 1.778606 0.000000 35 H 8.292844 3.058508 4.276895 4.727826 0.000000 36 H 10.020048 2.493837 4.742106 4.532875 1.776047 37 H 9.104550 2.475473 4.896660 4.856703 1.774497 38 H 8.646891 4.034885 2.568281 3.478299 3.477089 39 H 10.482642 4.300047 4.508520 4.619379 3.513604 40 H 13.914126 4.513234 6.141340 4.679414 6.470451 41 H 12.962098 5.791029 6.572842 6.161508 5.545224 42 H 11.825764 4.755022 3.634095 2.541517 6.740123 43 H 6.624515 5.157610 4.669517 5.284459 5.936715 44 H 11.129509 6.907432 4.773922 5.187480 7.119734 45 H 4.583949 6.830185 6.005071 7.066062 6.642524 46 H 4.598456 5.585189 4.269178 5.814544 3.952205 47 H 2.675067 8.948877 7.736455 9.076906 8.160385 48 H 2.675715 8.056728 6.502747 8.162247 6.180798 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813242 0.000000 39 H 3.139669 4.681534 2.399558 0.000000 40 H 4.982752 6.188888 6.023455 4.948185 0.000000 41 H 4.513164 6.280409 4.739076 2.495003 4.297512 42 H 6.247171 7.042446 4.523540 5.259590 4.309756 43 H 6.831112 5.625379 6.642815 8.316925 9.352775 44 H 7.182426 8.308151 3.712039 4.569617 6.816135 45 H 7.950375 6.657793 7.495627 9.291912 11.200514 46 H 5.623831 5.094821 4.210657 5.939493 9.435418 47 H 9.705769 8.494687 8.828903 10.721143 13.289269 48 H 7.925072 7.345218 6.299298 8.004439 11.858908 41 42 43 44 45 41 H 0.000000 42 H 6.047913 0.000000 43 H 10.461528 7.598377 0.000000 44 H 5.549838 4.165655 9.358849 0.000000 45 H 11.635810 9.355275 2.296801 10.330669 0.000000 46 H 8.422873 7.817644 4.765058 7.319252 4.294303 47 H 13.173604 11.225811 4.717127 11.489947 2.455646 48 H 10.456950 10.003040 6.316387 8.897027 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833447 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198737873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777408046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000441 -0.000002964 -0.000001971 2 9 0.000000303 -0.000002015 -0.000000417 3 9 -0.000000252 0.000001679 0.000000248 4 8 -0.000000168 0.000001469 0.000000566 5 7 0.000000164 -0.000000819 0.000002709 6 7 0.000000089 -0.000000362 -0.000001433 7 7 -0.000000060 0.000000486 0.000003796 8 7 -0.000000014 -0.000000656 0.000004819 9 7 -0.000000240 0.000001757 -0.000000294 10 6 -0.000000093 0.000000185 0.000000085 11 6 0.000000037 -0.000000351 -0.000001580 12 6 0.000000170 -0.000001059 0.000001294 13 6 -0.000000125 0.000000518 0.000000145 14 6 -0.000000182 0.000001021 -0.000002672 15 6 0.000000092 -0.000001118 -0.000001535 16 6 0.000000093 -0.000000528 -0.000000182 17 6 -0.000000255 0.000002054 0.000000508 18 6 0.000000184 -0.000001305 -0.000001488 19 6 0.000000104 -0.000000230 -0.000000035 20 6 -0.000000377 0.000002484 0.000000447 21 6 0.000000425 -0.000001629 0.000003514 22 6 0.000000376 -0.000002774 -0.000001824 23 6 -0.000000250 0.000001289 0.000000188 24 6 0.000000078 -0.000000634 -0.000001254 25 6 0.000000114 0.000000557 0.000004634 26 6 0.000000225 -0.000001568 -0.000001648 27 6 -0.000000116 0.000000885 -0.000000580 28 6 0.000000154 -0.000000932 -0.000001475 29 6 -0.000000220 0.000001520 -0.000000319 30 6 -0.000000080 0.000000592 -0.000000735 31 6 -0.000000302 0.000001195 -0.000000421 32 1 0.000000178 -0.000001214 -0.000001921 33 1 0.000000205 -0.000001308 0.000001399 34 1 0.000000368 -0.000002249 0.000000881 35 1 -0.000000320 0.000001874 -0.000002365 36 1 -0.000000251 0.000001504 -0.000002675 37 1 -0.000000141 0.000000606 -0.000003851 38 1 -0.000000223 0.000001508 0.000001634 39 1 -0.000000469 0.000002951 0.000000614 40 1 0.000000147 -0.000001097 -0.000000298 41 1 -0.000000552 0.000003641 0.000000682 42 1 0.000000406 -0.000002517 0.000003129 43 1 0.000000549 -0.000003743 -0.000001942 44 1 -0.000000152 0.000001427 0.000005628 45 1 0.000000382 -0.000002691 -0.000002172 46 1 -0.000000243 0.000001523 -0.000000298 47 1 0.000000210 -0.000001593 -0.000001708 48 1 -0.000000406 0.000002634 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000111 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.91D-11 DEPred=-3.35D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.25891978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40278 0.59722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 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2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92757 0.00000 0.00001 0.00000 0.00001 -2.92755 D90 0.21571 0.00000 0.00001 0.00000 0.00001 0.21572 D91 0.22896 0.00000 0.00001 0.00000 0.00001 0.22897 D92 -2.91095 0.00000 0.00001 0.00000 0.00001 -2.91094 D93 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D97 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 0.00000 -3.11859 D105 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01166 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 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 0.000008 0.000004 NO Predicted change in Energy=-3.078788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707164 2.595514 2 9 0 -3.549897 -0.986229 1.770211 3 9 0 -6.992742 -0.953890 -1.394654 4 8 0 -0.814903 0.232454 -1.269233 5 7 0 -2.113580 2.018081 0.699649 6 7 0 1.554225 -1.055090 0.250583 7 7 0 -1.845276 2.724876 -0.422828 8 7 0 -3.653214 3.571449 0.626041 9 7 0 8.627926 0.999079 -1.668062 10 6 0 -1.513027 -0.224071 -0.137175 11 6 0 -0.879507 -1.583720 0.285860 12 6 0 -1.361771 0.816085 1.000572 13 6 0 -2.998514 -0.432738 -0.467575 14 6 0 -0.817900 -2.562577 -0.891188 15 6 0 0.487903 -1.412414 0.896636 16 6 0 -3.943213 -0.798702 0.489575 17 6 0 -3.470741 -0.253396 -1.767723 18 6 0 2.656776 -0.986641 1.076199 19 6 0 -5.286719 -0.979848 0.211905 20 6 0 -4.810262 -0.424947 -2.099520 21 6 0 -3.197469 2.528936 1.301345 22 6 0 2.414570 -1.304230 2.384051 23 6 0 -5.696312 -0.785223 -1.097837 24 6 0 3.951390 -0.574439 0.500175 25 6 0 -2.795488 3.643935 -0.420712 26 6 0 5.149793 -0.724859 1.208838 27 6 0 3.986516 -0.017598 -0.783990 28 6 0 6.354423 -0.319854 0.656975 29 6 0 5.185939 0.388891 -1.347063 30 6 0 6.375596 0.240375 -0.625619 31 6 0 7.621236 0.659755 -1.202515 32 1 0 -1.532496 -2.000852 1.057466 33 1 0 -0.306841 1.078869 1.099817 34 1 0 -1.726880 0.428195 1.950437 35 1 0 -0.157125 -2.177690 -1.668622 36 1 0 -1.813198 -2.713665 -1.315786 37 1 0 -0.436497 -3.528729 -0.552609 38 1 0 -1.008373 1.180224 -1.368713 39 1 0 -2.756873 0.021727 -2.534263 40 1 0 -5.984098 -1.260555 0.990692 41 1 0 -5.164532 -0.283319 -3.113200 42 1 0 -3.605894 2.119144 2.213701 43 1 0 3.099178 -1.311096 3.219127 44 1 0 -2.864356 4.390460 -1.198619 45 1 0 5.151003 -1.172967 2.196259 46 1 0 3.059605 0.094011 -1.333877 47 1 0 7.278042 -0.441004 1.211305 48 1 0 5.205132 0.821774 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602048 4.266568 6.291966 0.000000 5 N 5.072423 3.497856 6.084812 2.958297 0.000000 6 N 2.560201 5.325981 8.704464 3.095219 4.806125 7 N 5.961632 4.635457 6.401107 2.826701 1.353329 8 N 7.156774 4.700237 5.976148 4.774616 2.188342 9 N 9.349085 12.808690 15.744653 9.482288 11.046464 10 C 3.851494 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113081 6.371220 2.391856 3.829769 12 C 3.662338 2.937444 6.370067 2.406595 1.449334 13 C 5.013326 2.370245 4.133392 2.419359 2.855177 14 C 3.921573 4.126951 6.400783 2.820484 5.019161 15 C 1.745602 4.153143 7.837110 3.015606 4.309851 16 C 5.232677 1.352736 3.588040 3.734034 3.365406 17 C 6.249065 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245354 9.960893 4.363462 5.650349 19 C 6.540178 2.333433 2.343548 4.864214 4.392526 20 C 7.397008 4.108330 2.353686 4.133333 4.590841 21 C 5.939809 3.563767 5.813999 4.190265 1.340830 22 C 1.715963 6.004398 10.143908 5.112473 5.863370 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619178 11.113433 5.147760 6.598850 25 C 7.097442 5.177616 6.301230 4.034960 2.088925 26 C 4.707196 8.721700 12.420619 6.529539 7.780719 27 C 4.968481 8.016215 11.036016 4.832350 6.599723 28 C 6.081089 9.988939 13.518802 7.444096 8.784921 29 C 6.286963 9.376736 12.252575 6.003385 7.754113 30 C 6.760401 10.283967 13.443591 7.219250 8.773978 31 C 8.191660 11.676497 14.704051 8.447217 10.011490 32 H 2.776253 2.367989 6.076456 3.303956 4.076459 33 H 3.337264 3.902751 7.419957 2.566504 2.075226 34 H 3.340759 2.314405 6.389765 3.352057 2.059550 35 H 4.386963 4.975545 6.949705 2.530015 5.200088 36 H 4.788830 3.939992 5.470896 3.111009 5.151857 37 H 3.828902 4.642527 7.093884 3.847497 5.928563 38 H 5.213387 4.583199 6.353565 0.972417 2.490303 39 H 6.455415 4.491476 4.493676 2.327221 3.854535 40 H 6.946825 2.570650 2.607926 5.835831 5.080854 41 H 8.349692 5.191227 2.597194 4.752422 5.398385 42 H 5.817889 3.137381 5.825332 4.845623 2.128278 43 H 2.453021 6.812863 11.102317 6.152069 6.678626 44 H 8.044423 6.180025 6.756040 4.636190 3.129739 45 H 4.441316 8.713326 12.665433 7.041085 8.074453 46 H 4.896154 7.381585 10.107001 3.877520 5.882102 47 H 6.782587 10.856054 14.515831 8.491311 9.721700 48 H 7.107833 9.839696 12.362696 6.142989 8.014916 6 7 8 9 10 6 N 0.000000 7 N 5.128180 0.000000 8 N 6.975905 2.255094 0.000000 9 N 7.611705 10.687233 12.755641 0.000000 10 C 3.201404 2.981321 4.423671 10.328536 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544970 2.429676 3.603195 10.341621 1.548958 13 C 4.650862 3.361917 4.202159 11.775627 1.536027 14 C 3.033668 5.406665 6.925840 10.124849 2.553497 15 C 1.296962 4.929693 6.485441 8.868650 2.546496 16 C 5.508601 4.201121 4.381887 12.881030 2.574649 17 C 5.474172 3.649792 4.515843 12.163732 2.547977 18 C 1.379111 6.024194 7.797102 6.865033 4.409201 19 C 6.841467 5.096214 4.853261 14.179837 3.864428 20 C 6.813719 4.639378 4.973793 13.520314 3.842252 21 C 6.043835 2.199907 1.323091 12.288116 3.533516 22 C 2.313861 6.500658 7.980028 7.767281 4.790548 23 C 7.379794 5.254228 5.111418 14.446200 4.328699 24 C 2.457585 6.733406 8.662230 5.389545 5.512607 25 C 6.438282 1.321959 1.355227 11.791757 4.084920 26 C 3.735694 7.968312 9.812789 4.831762 6.815843 27 C 2.839501 6.454564 8.557740 4.833002 5.541297 28 C 4.873154 8.813139 10.737597 3.509159 7.908010 29 C 4.222191 7.466527 9.599606 3.510363 6.834888 30 C 5.068685 8.590495 10.641416 2.595248 7.917365 31 C 6.469993 9.720468 11.787061 1.159870 9.238554 32 H 3.327668 4.962016 5.977801 10.939024 2.141144 33 H 2.956103 2.719296 4.199480 9.354015 2.163952 34 H 3.981870 3.304716 3.917248 10.983690 2.197568 35 H 2.805761 5.332636 7.109198 9.341787 2.828502 36 H 4.067423 5.511455 6.830740 11.087184 2.770795 37 H 3.275207 6.411636 7.883464 10.193578 3.500324 38 H 3.766385 1.995258 4.085607 9.642649 1.934789 39 H 5.244089 3.549110 4.836473 11.459458 2.711752 40 H 7.577355 5.917056 5.377198 15.022855 4.726189 41 H 7.553302 5.225400 5.579000 13.927127 4.711021 42 H 6.368393 3.227688 2.152230 12.883671 3.923948 43 H 3.356289 7.348506 8.726863 7.732307 5.806792 44 H 7.160870 2.101082 2.149991 11.991430 4.924089 45 H 4.091010 8.426192 10.123700 5.633805 7.124228 46 H 2.469234 5.639975 7.809980 5.651285 4.737324 47 H 5.836280 9.794290 11.659102 3.490957 8.896536 48 H 4.854573 7.550402 9.738224 3.492779 7.147259 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897982 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845171 4.491896 17 C 3.563910 3.640741 1.394828 3.624665 4.910498 18 C 3.672389 4.405027 5.888324 4.292734 2.217553 19 C 4.449005 4.387777 2.448857 4.867462 5.831143 20 C 4.741690 4.800294 2.438388 4.687054 6.166246 21 C 4.828881 2.528658 3.455456 6.032666 5.411099 22 C 3.915542 4.546482 6.180029 4.770691 2.436423 23 C 5.074823 5.075013 2.792774 5.196210 6.528078 24 C 4.939854 5.514856 7.018390 5.351142 3.585405 25 C 5.612362 3.474526 4.081995 6.530926 6.171120 26 C 6.159707 6.694650 8.324098 6.587919 4.722650 27 C 5.222595 5.699461 7.004506 5.437906 4.124356 28 C 7.352879 7.806924 9.420977 7.672603 5.972201 29 C 6.583864 6.968959 8.272475 6.705600 5.509122 30 C 7.536222 7.927344 9.399574 7.724859 6.301897 31 C 8.916899 9.250537 10.701065 9.038771 7.719117 32 H 1.093512 2.822679 2.633238 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181556 2.622859 34 H 2.745297 1.089040 2.864444 4.224428 3.066528 35 H 2.166711 4.187893 3.544131 1.090488 2.753589 36 H 2.171135 4.245991 2.706855 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423014 2.715577 3.777946 3.753987 39 H 3.749007 3.882315 2.129819 3.624630 4.935220 40 H 5.163145 5.067390 3.424257 5.650339 6.474466 41 H 5.621929 5.709010 3.422469 5.387538 7.021656 42 H 4.986076 2.864566 3.751033 6.271504 5.564686 43 H 4.950588 5.417283 7.179495 5.814156 3.496140 44 H 6.467931 4.457618 4.880130 7.254462 7.021472 45 H 6.339195 6.913914 8.605730 6.862299 4.846737 46 H 4.577656 5.051693 6.142374 4.721068 3.722655 47 H 8.289020 8.733329 10.412796 8.629359 6.866487 48 H 7.050422 7.368096 8.507790 7.059182 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628673 6.794999 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151533 6.832434 4.226513 4.784602 22 C 6.653270 7.278624 1.367481 8.008327 8.548318 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897795 7.767526 1.475717 9.251493 9.140422 25 C 4.677918 4.178468 7.308226 5.290161 4.840817 26 C 9.121707 9.132130 2.510230 10.487119 10.499422 27 C 8.069243 7.525557 2.483456 9.376066 8.903923 28 C 10.310123 10.120150 3.780601 11.668328 11.500413 29 C 9.387493 8.690661 3.763104 10.676160 10.057462 30 C 10.430779 9.924644 4.269821 11.755848 11.302143 31 C 11.778232 11.143844 5.705175 13.088322 12.510929 32 H 2.753039 3.846049 4.310334 3.981409 4.815993 33 H 4.137737 4.473028 3.612467 5.461308 5.725209 34 H 2.924299 4.162971 4.688549 4.204466 5.161129 35 H 4.570982 3.833116 4.107393 5.593205 4.990938 36 H 3.385761 3.000770 5.355827 4.171967 3.851605 37 H 4.564675 4.627196 4.322449 5.532263 5.581775 38 H 3.997833 2.877105 4.909809 5.046633 4.191063 39 H 3.350238 1.082997 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405909 4.636695 7.082433 4.054147 5.150415 43 H 7.570223 8.315723 2.212042 8.914953 9.572487 44 H 5.562493 4.717731 8.035603 6.057856 5.271273 45 H 9.260540 9.533794 2.740514 10.626429 10.873824 46 H 7.291185 6.553956 2.671806 8.555918 7.924035 47 H 11.250129 11.155543 4.655327 12.615957 12.533511 48 H 9.712314 8.761002 4.630356 10.947189 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794157 8.841908 0.000000 24 C 7.834475 2.538386 9.781423 0.000000 25 C 2.090525 7.713348 5.337670 8.010186 0.000000 26 C 8.959493 3.032860 11.088841 1.400356 9.212452 27 C 7.902094 3.763366 9.718277 1.400137 7.715852 28 C 9.988466 4.412962 12.186721 2.421563 10.029651 29 C 9.048502 4.946550 10.948244 2.421653 8.669291 30 C 10.029669 5.208997 12.124595 2.794298 9.784425 31 C 11.260885 6.620428 13.396119 4.229676 10.863917 32 H 4.832245 4.221900 4.843599 5.693701 5.970241 33 H 3.240222 3.838554 6.111540 4.607118 3.883933 34 H 2.645197 4.510091 5.149830 5.945695 4.135850 35 H 6.341665 4.878597 5.739979 4.914671 6.512262 36 H 6.020835 5.792179 4.341079 6.411278 6.495008 37 H 6.910530 4.658428 5.957328 5.393490 7.551777 38 H 3.706801 5.654405 5.090494 5.583085 3.187845 39 H 4.603489 7.258912 3.369687 7.386747 4.193921 40 H 4.714028 8.513577 2.161184 9.971224 6.017751 41 H 5.591630 9.418324 2.143918 9.810264 5.318382 42 H 1.080340 6.927806 4.875600 8.203908 3.149902 43 H 7.620466 1.079855 9.811900 2.943065 8.517503 44 H 3.134654 8.551729 5.900664 8.601774 1.080361 45 H 9.176161 2.746008 11.343089 2.161946 9.653901 46 H 7.212782 4.024194 8.803116 2.146125 6.907818 47 H 10.888755 5.076795 13.182735 3.404427 10.992098 48 H 9.315747 5.884821 11.089131 3.404744 8.698342 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146848 8.074010 7.525290 8.390100 33 H 5.748058 4.814965 6.820922 6.052597 6.952350 34 H 7.011999 6.349701 8.218277 7.659119 8.504202 35 H 6.209176 4.755873 7.159624 5.936250 7.043531 36 H 7.668919 6.417809 8.736828 7.656027 8.732642 37 H 6.493921 5.651956 7.607665 6.898600 7.785632 38 H 6.942342 5.169680 7.782314 6.244692 7.480541 39 H 8.779724 6.966943 9.660042 8.039435 9.332348 40 H 11.148905 10.203312 12.378829 11.530633 12.554971 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260678 8.437802 10.372079 9.642051 10.546168 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807595 8.157042 10.517422 8.991209 10.145356 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266245 3.314921 0.000000 34 H 9.868232 2.595274 1.778606 0.000000 35 H 8.292843 3.058508 4.276896 4.727827 0.000000 36 H 10.020048 2.493837 4.742106 4.532874 1.776047 37 H 9.104550 2.475472 4.896660 4.856704 1.774497 38 H 8.646888 4.034885 2.568280 3.478298 3.477090 39 H 10.482642 4.300052 4.508519 4.619376 3.513611 40 H 13.914125 4.513232 6.141340 4.679412 6.470448 41 H 12.962098 5.791033 6.572840 6.161503 5.545230 42 H 11.825769 4.755021 3.634097 2.541518 6.740120 43 H 6.624514 5.157611 4.669515 5.284462 5.936715 44 H 11.129502 6.907434 4.773922 5.187480 7.119733 45 H 4.583950 6.830183 6.005082 7.066075 6.642514 46 H 4.598456 5.585191 4.269166 5.814536 3.952218 47 H 2.675067 8.948875 7.736465 9.076918 8.160377 48 H 2.675715 8.056729 6.502740 8.162242 6.180807 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139678 4.681542 2.399557 0.000000 40 H 4.982748 6.188883 6.023457 4.948185 0.000000 41 H 4.513171 6.280416 4.739077 2.495003 4.297512 42 H 6.247166 7.042444 4.523536 5.259577 4.309753 43 H 6.831112 5.625379 6.642811 8.316926 9.352775 44 H 7.182427 8.308151 3.712037 4.569609 6.816146 45 H 7.950366 6.657780 7.495629 9.291913 11.200515 46 H 5.623841 5.094836 4.210644 5.939493 9.435414 47 H 9.705763 8.494677 8.828904 10.721144 13.289270 48 H 7.925080 7.345228 6.299288 8.004439 11.858906 41 42 43 44 45 41 H 0.000000 42 H 6.047897 0.000000 43 H 10.461530 7.598383 0.000000 44 H 5.549833 4.165655 9.358844 0.000000 45 H 11.635811 9.355295 2.296807 10.330677 0.000000 46 H 8.422874 7.817631 4.765054 7.319227 4.294303 47 H 13.173604 11.225828 4.717130 11.489953 2.455647 48 H 10.456950 10.003030 6.316384 8.897004 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833448 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4199536467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3778206587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1404 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000454 -0.000003035 -0.000001998 2 9 0.000000297 -0.000001975 -0.000000397 3 9 -0.000000245 0.000001663 0.000000243 4 8 -0.000000228 0.000001442 0.000000546 5 7 0.000000195 -0.000000821 0.000002708 6 7 -0.000000022 -0.000000366 -0.000001374 7 7 -0.000000073 0.000000455 0.000003664 8 7 0.000000150 -0.000000590 0.000004832 9 7 -0.000000298 0.000001735 -0.000000254 10 6 -0.000000035 0.000000155 0.000000147 11 6 0.000000046 -0.000000351 -0.000001559 12 6 0.000000178 -0.000001106 0.000001299 13 6 -0.000000088 0.000000561 0.000000122 14 6 -0.000000183 0.000001015 -0.000002674 15 6 0.000000157 -0.000001008 -0.000001603 16 6 0.000000075 -0.000000517 -0.000000149 17 6 -0.000000258 0.000002039 0.000000485 18 6 0.000000145 -0.000001316 -0.000001524 19 6 0.000000063 -0.000000177 -0.000000068 20 6 -0.000000391 0.000002420 0.000000456 21 6 0.000000362 -0.000001509 0.000003558 22 6 0.000000397 -0.000002776 -0.000001771 23 6 -0.000000215 0.000001311 0.000000197 24 6 0.000000097 -0.000000647 -0.000001253 25 6 -0.000000025 0.000000434 0.000004692 26 6 0.000000228 -0.000001448 -0.000001615 27 6 -0.000000129 0.000000780 -0.000000631 28 6 0.000000114 -0.000000829 -0.000001365 29 6 -0.000000230 0.000001391 -0.000000391 30 6 -0.000000137 0.000000572 -0.000000707 31 6 -0.000000134 0.000001256 -0.000000508 32 1 0.000000173 -0.000001223 -0.000001925 33 1 0.000000192 -0.000001289 0.000001393 34 1 0.000000360 -0.000002225 0.000000876 35 1 -0.000000321 0.000001878 -0.000002361 36 1 -0.000000263 0.000001500 -0.000002687 37 1 -0.000000143 0.000000607 -0.000003865 38 1 -0.000000223 0.000001560 0.000001594 39 1 -0.000000446 0.000002902 0.000000601 40 1 0.000000152 -0.000001066 -0.000000293 41 1 -0.000000540 0.000003596 0.000000676 42 1 0.000000415 -0.000002518 0.000003193 43 1 0.000000565 -0.000003759 -0.000001928 44 1 -0.000000149 0.000001398 0.000005626 45 1 0.000000365 -0.000002589 -0.000002116 46 1 -0.000000225 0.000001415 -0.000000341 47 1 0.000000205 -0.000001483 -0.000001666 48 1 -0.000000383 0.000002532 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000052 Search for a local minimum. Step number 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= 8.19D-12 DEPred=-3.08D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.71759310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67093 0.32907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18377 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 -0.00000 0.00000 -0.00000 1.92795 A55 2.14130 -0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 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-3.13859 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 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=-5.482161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707161 2.595514 2 9 0 -3.549899 -0.986228 1.770210 3 9 0 -6.992740 -0.953894 -1.394659 4 8 0 -0.814903 0.232458 -1.269231 5 7 0 -2.113583 2.018082 0.699652 6 7 0 1.554226 -1.055088 0.250582 7 7 0 -1.845280 2.724878 -0.422823 8 7 0 -3.653218 3.571448 0.626046 9 7 0 8.627929 0.999071 -1.668065 10 6 0 -1.513028 -0.224069 -0.137174 11 6 0 -0.879507 -1.583717 0.285860 12 6 0 -1.361773 0.816086 1.000574 13 6 0 -2.998515 -0.432737 -0.467575 14 6 0 -0.817899 -2.562574 -0.891189 15 6 0 0.487903 -1.412411 0.896636 16 6 0 -3.943214 -0.798702 0.489573 17 6 0 -3.470740 -0.253396 -1.767723 18 6 0 2.656777 -0.986639 1.076199 19 6 0 -5.286719 -0.979849 0.211902 20 6 0 -4.810260 -0.424949 -2.099523 21 6 0 -3.197472 2.528936 1.301349 22 6 0 2.414571 -1.304228 2.384051 23 6 0 -5.696311 -0.785225 -1.097840 24 6 0 3.951391 -0.574439 0.500174 25 6 0 -2.795493 3.643936 -0.420707 26 6 0 5.149793 -0.724854 1.208839 27 6 0 3.986518 -0.017605 -0.783993 28 6 0 6.354424 -0.319852 0.656976 29 6 0 5.185941 0.388883 -1.347067 30 6 0 6.375598 0.240371 -0.625621 31 6 0 7.621238 0.659749 -1.202518 32 1 0 -1.532495 -2.000851 1.057466 33 1 0 -0.306843 1.078871 1.099820 34 1 0 -1.726881 0.428194 1.950439 35 1 0 -0.157124 -2.177685 -1.668622 36 1 0 -1.813197 -2.713662 -1.315788 37 1 0 -0.436495 -3.528725 -0.552611 38 1 0 -1.008374 1.180228 -1.368711 39 1 0 -2.756872 0.021728 -2.534263 40 1 0 -5.984099 -1.260558 0.990688 41 1 0 -5.164529 -0.283322 -3.113203 42 1 0 -3.605897 2.119142 2.213705 43 1 0 3.099179 -1.311094 3.219127 44 1 0 -2.864361 4.390462 -1.198613 45 1 0 5.151002 -1.172957 2.196263 46 1 0 3.059608 0.094001 -1.333882 47 1 0 7.278042 -0.440998 1.211308 48 1 0 5.205135 0.821760 -2.340782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602047 4.266568 6.291966 0.000000 5 N 5.072422 3.497853 6.084813 2.958297 0.000000 6 N 2.560201 5.325984 8.704464 3.095219 4.806128 7 N 5.961631 4.635454 6.401108 2.826701 1.353329 8 N 7.156773 4.700234 5.976151 4.774616 2.188342 9 N 9.349086 12.808694 15.744654 9.482291 11.046472 10 C 3.851494 2.892723 5.669318 1.406182 2.467425 11 C 2.835113 3.113082 6.371220 2.391856 3.829769 12 C 3.662338 2.937443 6.370068 2.406595 1.449334 13 C 5.013326 2.370245 4.133392 2.419358 2.855177 14 C 3.921573 4.126952 6.400781 2.820484 5.019161 15 C 1.745602 4.153144 7.837110 3.015606 4.309851 16 C 5.232678 1.352736 3.588040 3.734034 3.365405 17 C 6.249065 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245357 9.960893 4.363462 5.650352 19 C 6.540179 2.333433 2.343548 4.864214 4.392526 20 C 7.397008 4.108330 2.353686 4.133333 4.590843 21 C 5.939808 3.563764 5.814003 4.190265 1.340830 22 C 1.715963 6.004400 10.143909 5.112473 5.863371 23 C 7.495022 3.587925 1.340626 4.989308 4.891365 24 C 3.982236 7.619181 11.113433 5.147761 6.598854 25 C 7.097442 5.177613 6.301231 4.034961 2.088925 26 C 4.707195 8.721703 12.420619 6.529539 7.780720 27 C 4.968481 8.016219 11.036017 4.832353 6.599732 28 C 6.081089 9.988942 13.518802 7.444096 8.784925 29 C 6.286964 9.376740 12.252575 6.003388 7.754122 30 C 6.760402 10.283970 13.443591 7.219252 8.773984 31 C 8.191660 11.676501 14.704052 8.447219 10.011497 32 H 2.776253 2.367991 6.076456 3.303956 4.076459 33 H 3.337263 3.902751 7.419958 2.566504 2.075226 34 H 3.340758 2.314404 6.389766 3.352057 2.059550 35 H 4.386964 4.975546 6.949703 2.530015 5.200088 36 H 4.788830 3.939993 5.470893 3.111010 5.151857 37 H 3.828902 4.642529 7.093882 3.847498 5.928563 38 H 5.213387 4.583199 6.353565 0.972417 2.490303 39 H 6.455414 4.491476 4.493675 2.327221 3.854537 40 H 6.946826 2.570650 2.607926 5.835830 5.080853 41 H 8.349691 5.191227 2.597194 4.752421 5.398388 42 H 5.817888 3.137379 5.825337 4.845623 2.128279 43 H 2.453021 6.812865 11.102317 6.152069 6.678627 44 H 8.044422 6.180022 6.756041 4.636190 3.129739 45 H 4.441316 8.713327 12.665433 7.041084 8.074452 46 H 4.896155 7.381590 10.107002 3.877523 5.882113 47 H 6.782587 10.856056 14.515831 8.491312 9.721702 48 H 7.107834 9.839701 12.362697 6.142993 8.014928 6 7 8 9 10 6 N 0.000000 7 N 5.128183 0.000000 8 N 6.975908 2.255094 0.000000 9 N 7.611705 10.687241 12.755651 0.000000 10 C 3.201405 2.981321 4.423671 10.328538 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544972 2.429676 3.603195 10.341627 1.548958 13 C 4.650862 3.361917 4.202159 11.775629 1.536027 14 C 3.033666 5.406665 6.925840 10.124846 2.553497 15 C 1.296962 4.929694 6.485442 8.868650 2.546497 16 C 5.508602 4.201120 4.381887 12.881033 2.574649 17 C 5.474171 3.649793 4.515846 12.163732 2.547977 18 C 1.379111 6.024197 7.797104 6.865033 4.409202 19 C 6.841468 5.096213 4.853262 14.179838 3.864428 20 C 6.813718 4.639379 4.973797 13.520314 3.842252 21 C 6.043838 2.199906 1.323091 12.288124 3.533516 22 C 2.313861 6.500659 7.980029 7.767281 4.790548 23 C 7.379794 5.254228 5.111421 14.446201 4.328699 24 C 2.457585 6.733410 8.662235 5.389545 5.512608 25 C 6.438285 1.321959 1.355227 11.791767 4.084920 26 C 3.735695 7.968314 9.812791 4.831762 6.815843 27 C 2.839501 6.454574 8.557750 4.833002 5.541300 28 C 4.873154 8.813143 10.737601 3.509159 7.908012 29 C 4.222191 7.466537 9.599617 3.510363 6.834892 30 C 5.068685 8.590502 10.641423 2.595248 7.917367 31 C 6.469993 9.720476 11.787069 1.159870 9.238556 32 H 3.327668 4.962016 5.977801 10.939024 2.141144 33 H 2.956107 2.719296 4.199479 9.354021 2.163952 34 H 3.981872 3.304716 3.917248 10.983695 2.197568 35 H 2.805760 5.332636 7.109199 9.341784 2.828502 36 H 4.067422 5.511455 6.830740 11.087182 2.770795 37 H 3.275205 6.411636 7.883464 10.193574 3.500324 38 H 3.766387 1.995259 4.085607 9.642653 1.934789 39 H 5.244088 3.549112 4.836476 11.459458 2.711752 40 H 7.577356 5.917055 5.377197 15.022857 4.726189 41 H 7.553300 5.225402 5.579005 13.927126 4.711021 42 H 6.368395 3.227688 2.152230 12.883679 3.923948 43 H 3.356289 7.348507 8.726864 7.732308 5.806792 44 H 7.160873 2.101082 2.149991 11.991440 4.924088 45 H 4.091011 8.426191 10.123698 5.633805 7.124227 46 H 2.469233 5.639988 7.809993 5.651285 4.737328 47 H 5.836280 9.794292 11.659104 3.490957 8.896537 48 H 4.854572 7.550416 9.738238 3.492778 7.147263 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169234 3.087474 1.393743 3.845171 4.491896 17 C 3.563909 3.640742 1.394828 3.624663 4.910497 18 C 3.672389 4.405029 5.888325 4.292734 2.217553 19 C 4.449005 4.387777 2.448857 4.867461 5.831143 20 C 4.741689 4.800295 2.438388 4.687052 6.166245 21 C 4.828881 2.528658 3.455457 6.032666 5.411099 22 C 3.915542 4.546483 6.180029 4.770691 2.436423 23 C 5.074822 5.075014 2.792774 5.196208 6.528078 24 C 4.939854 5.514859 7.018391 5.351141 3.585406 25 C 5.612361 3.474526 4.081994 6.530926 6.171121 26 C 6.159708 6.694652 8.324098 6.587919 4.722650 27 C 5.222595 5.699468 7.004508 5.437902 4.124355 28 C 7.352880 7.806926 9.420977 7.672603 5.972202 29 C 6.583864 6.968966 8.272477 6.705596 5.509122 30 C 7.536222 7.927348 9.399576 7.724857 6.301897 31 C 8.916899 9.250543 10.701066 9.038768 7.719117 32 H 1.093512 2.822679 2.633238 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181557 2.622860 34 H 2.745297 1.089040 2.864445 4.224428 3.066529 35 H 2.166711 4.187893 3.544130 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777946 3.753987 39 H 3.749006 3.882316 2.129819 3.624627 4.935219 40 H 5.163146 5.067391 3.424257 5.650339 6.474466 41 H 5.621928 5.709012 3.422469 5.387534 7.021655 42 H 4.986076 2.864566 3.751035 6.271504 5.564687 43 H 4.950588 5.417284 7.179495 5.814156 3.496140 44 H 6.467931 4.457618 4.880129 7.254462 7.021473 45 H 6.339196 6.913914 8.605730 6.862301 4.846738 46 H 4.577656 5.051703 6.142377 4.721062 3.722655 47 H 8.289021 8.733331 10.412796 8.629359 6.866487 48 H 7.050422 7.368105 8.507793 7.059177 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628675 6.794998 0.000000 19 C 1.383807 2.782882 7.990381 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151536 6.832437 4.226514 4.784605 22 C 6.653272 7.278623 1.367481 8.008328 8.548318 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897797 7.767526 1.475717 9.251494 9.140421 25 C 4.677917 4.178469 7.308228 5.290160 4.840819 26 C 9.121709 9.132129 2.510230 10.487120 10.499422 27 C 8.069246 7.525558 2.483456 9.376068 8.903923 28 C 10.310124 10.120150 3.780601 11.668329 11.500413 29 C 9.387496 8.690662 3.763104 10.676162 10.057462 30 C 10.430781 9.924644 4.269821 11.755850 11.302143 31 C 11.778234 11.143845 5.705175 13.088324 12.510929 32 H 2.753040 3.846048 4.310333 3.981409 4.815993 33 H 4.137737 4.473028 3.612470 5.461308 5.725210 34 H 2.924300 4.162972 4.688551 4.204467 5.161130 35 H 4.570982 3.833113 4.107393 5.593203 4.990935 36 H 3.385760 3.000767 5.355827 4.171965 3.851601 37 H 4.564675 4.627194 4.322448 5.532262 5.581773 38 H 3.997833 2.877105 4.909810 5.046633 4.191064 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645639 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405910 4.636699 7.082435 4.054149 5.150420 43 H 7.570225 8.315722 2.212042 8.914954 9.572487 44 H 5.562492 4.717732 8.035605 6.057855 5.271275 45 H 9.260541 9.533794 2.740514 10.626430 10.873823 46 H 7.291188 6.553957 2.671806 8.555921 7.924035 47 H 11.250130 11.155543 4.655327 12.615958 12.533511 48 H 9.712317 8.761003 4.630356 10.947191 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834479 2.538386 9.781424 0.000000 25 C 2.090525 7.713349 5.337671 8.010191 0.000000 26 C 8.959494 3.032860 11.088841 1.400356 9.212454 27 C 7.902103 3.763366 9.718278 1.400137 7.715862 28 C 9.988469 4.412962 12.186721 2.421563 10.029655 29 C 9.048511 4.946551 10.948245 2.421653 8.669302 30 C 10.029676 5.208997 12.124596 2.794299 9.784433 31 C 11.260893 6.620429 13.396120 4.229676 10.863926 32 H 4.832245 4.221900 4.843599 5.693701 5.970241 33 H 3.240221 3.838555 6.111541 4.607122 3.883933 34 H 2.645197 4.510092 5.149832 5.945698 4.135850 35 H 6.341666 4.878597 5.739976 4.914670 6.512262 36 H 6.020835 5.792179 4.341076 6.411277 6.495008 37 H 6.910530 4.658428 5.957326 5.393488 7.551777 38 H 3.706802 5.654405 5.090494 5.583087 3.187845 39 H 4.603492 7.258911 3.369686 7.386746 4.193924 40 H 4.714028 8.513578 2.161183 9.971225 6.017749 41 H 5.591635 9.418323 2.143918 9.810263 5.318385 42 H 1.080340 6.927807 4.875604 8.203912 3.149902 43 H 7.620467 1.079855 9.811901 2.943065 8.517504 44 H 3.134654 8.551731 5.900664 8.601779 1.080361 45 H 9.176160 2.746007 11.343089 2.161946 9.653900 46 H 7.212794 4.024195 8.803117 2.146125 6.907831 47 H 10.888756 5.076795 13.182735 3.404427 10.992100 48 H 9.315760 5.884822 11.089132 3.404744 8.698357 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146848 8.074010 7.525290 8.390100 33 H 5.748060 4.814973 6.820925 6.052605 6.952356 34 H 7.012000 6.349708 8.218279 7.659126 8.504206 35 H 6.209177 4.755869 7.159624 5.936246 7.043529 36 H 7.668920 6.417806 8.736828 7.656024 8.732640 37 H 6.493921 5.651950 7.607664 6.898594 7.785629 38 H 6.942343 5.169685 7.782316 6.244697 7.480545 39 H 8.779724 6.966943 9.660041 8.039435 9.332348 40 H 11.148907 10.203315 12.378830 11.530636 12.554973 41 H 11.191972 9.446560 12.120308 10.521565 11.816803 42 H 9.260679 8.437811 10.372082 9.642060 10.546174 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807597 8.157053 10.517427 8.991221 10.145364 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266251 3.314921 0.000000 34 H 9.868237 2.595274 1.778606 0.000000 35 H 8.292841 3.058508 4.276897 4.727827 0.000000 36 H 10.020046 2.493837 4.742106 4.532874 1.776047 37 H 9.104546 2.475473 4.896660 4.856704 1.774497 38 H 8.646892 4.034885 2.568280 3.478298 3.477090 39 H 10.482642 4.300051 4.508520 4.619377 3.513607 40 H 13.914127 4.513233 6.141341 4.679413 6.470447 41 H 12.962097 5.791032 6.572841 6.161505 5.545226 42 H 11.825776 4.755021 3.634096 2.541518 6.740120 43 H 6.624514 5.157611 4.669516 5.284463 5.936715 44 H 11.129512 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830183 6.005081 7.066074 6.642517 46 H 4.598456 5.585191 4.269177 5.814545 3.952212 47 H 2.675067 8.948875 7.736467 9.076919 8.160378 48 H 2.675715 8.056729 6.502750 8.162250 6.180801 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813243 0.000000 39 H 3.139676 4.681539 2.399558 0.000000 40 H 4.982747 6.188883 6.023457 4.948185 0.000000 41 H 4.513167 6.280413 4.739078 2.495003 4.297512 42 H 6.247166 7.042444 4.523537 5.259581 4.309755 43 H 6.831112 5.625379 6.642811 8.316925 9.352777 44 H 7.182427 8.308151 3.712037 4.569612 6.816144 45 H 7.950368 6.657783 7.495628 9.291912 11.200516 46 H 5.623836 5.094827 4.210651 5.939493 9.435417 47 H 9.705763 8.494677 8.828905 10.721143 13.289271 48 H 7.925075 7.345221 6.299295 8.004439 11.858908 41 42 43 44 45 41 H 0.000000 42 H 6.047902 0.000000 43 H 10.461529 7.598384 0.000000 44 H 5.549836 4.165655 9.358845 0.000000 45 H 11.635810 9.355293 2.296805 10.330676 0.000000 46 H 8.422873 7.817642 4.765056 7.319241 4.294303 47 H 13.173604 11.225829 4.717129 11.489955 2.455647 48 H 10.456949 10.003042 6.316385 8.897020 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833448 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197712623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776382791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 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 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 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 0.000000436 -0.000002992 -0.000001966 2 9 0.000000316 -0.000002008 -0.000000380 3 9 -0.000000224 0.000001687 0.000000261 4 8 -0.000000189 0.000001406 0.000000531 5 7 0.000000190 -0.000000867 0.000002808 6 7 0.000000046 -0.000000328 -0.000001375 7 7 -0.000000013 0.000000513 0.000003508 8 7 0.000000212 -0.000000745 0.000004798 9 7 -0.000000356 0.000001747 -0.000000223 10 6 -0.000000019 0.000000167 0.000000086 11 6 0.000000026 -0.000000348 -0.000001569 12 6 0.000000216 -0.000001174 0.000001296 13 6 -0.000000056 0.000000555 0.000000136 14 6 -0.000000185 0.000001017 -0.000002683 15 6 0.000000162 -0.000001089 -0.000001598 16 6 0.000000016 -0.000000532 -0.000000119 17 6 -0.000000300 0.000002028 0.000000418 18 6 0.000000152 -0.000001319 -0.000001529 19 6 0.000000065 -0.000000190 -0.000000073 20 6 -0.000000391 0.000002453 0.000000475 21 6 0.000000199 -0.000001381 0.000003555 22 6 0.000000406 -0.000002786 -0.000001800 23 6 -0.000000230 0.000001320 0.000000185 24 6 0.000000111 -0.000000648 -0.000001242 25 6 -0.000000071 0.000000541 0.000004792 26 6 0.000000184 -0.000001541 -0.000001651 27 6 -0.000000145 0.000000834 -0.000000574 28 6 0.000000108 -0.000000954 -0.000001281 29 6 -0.000000352 0.000001486 -0.000000406 30 6 -0.000000213 0.000000563 -0.000000681 31 6 0.000000093 0.000001311 -0.000000618 32 1 0.000000157 -0.000001216 -0.000001914 33 1 0.000000230 -0.000001287 0.000001394 34 1 0.000000348 -0.000002230 0.000000901 35 1 -0.000000319 0.000001879 -0.000002359 36 1 -0.000000263 0.000001502 -0.000002683 37 1 -0.000000145 0.000000612 -0.000003852 38 1 -0.000000247 0.000001544 0.000001634 39 1 -0.000000436 0.000002915 0.000000603 40 1 0.000000157 -0.000001068 -0.000000293 41 1 -0.000000541 0.000003616 0.000000686 42 1 0.000000437 -0.000002517 0.000003151 43 1 0.000000548 -0.000003746 -0.000001941 44 1 -0.000000132 0.000001372 0.000005635 45 1 0.000000381 -0.000002646 -0.000002163 46 1 -0.000000228 0.000001475 -0.000000316 47 1 0.000000241 -0.000001542 -0.000001690 48 1 -0.000000380 0.000002612 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001549 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 0.000000049 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= -1.73D-11 DEPred=-5.48D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.27312811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54598 0.45402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 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0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 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=-3.802092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707167 2.595513 2 9 0 -3.549898 -0.986221 1.770213 3 9 0 -6.992742 -0.953887 -1.394653 4 8 0 -0.814903 0.232454 -1.269234 5 7 0 -2.113579 2.018081 0.699649 6 7 0 1.554225 -1.055091 0.250582 7 7 0 -1.845278 2.724875 -0.422828 8 7 0 -3.653214 3.571447 0.626044 9 7 0 8.627925 0.999083 -1.668060 10 6 0 -1.513027 -0.224071 -0.137176 11 6 0 -0.879508 -1.583720 0.285859 12 6 0 -1.361768 0.816085 1.000571 13 6 0 -2.998514 -0.432737 -0.467575 14 6 0 -0.817900 -2.562577 -0.891190 15 6 0 0.487902 -1.412415 0.896635 16 6 0 -3.943213 -0.798697 0.489576 17 6 0 -3.470740 -0.253399 -1.767723 18 6 0 2.656776 -0.986642 1.076199 19 6 0 -5.286719 -0.979842 0.211906 20 6 0 -4.810261 -0.424950 -2.099521 21 6 0 -3.197466 2.528936 1.301348 22 6 0 2.414570 -1.304232 2.384051 23 6 0 -5.696312 -0.785221 -1.097837 24 6 0 3.951390 -0.574440 0.500175 25 6 0 -2.795491 3.643933 -0.420712 26 6 0 5.149792 -0.724858 1.208838 27 6 0 3.986516 -0.017600 -0.783991 28 6 0 6.354422 -0.319852 0.656977 29 6 0 5.185939 0.388890 -1.347063 30 6 0 6.375595 0.240376 -0.625618 31 6 0 7.621236 0.659758 -1.202514 32 1 0 -1.532496 -2.000853 1.057464 33 1 0 -0.306839 1.078869 1.099815 34 1 0 -1.726875 0.428195 1.950437 35 1 0 -0.157124 -2.177689 -1.668623 36 1 0 -1.813198 -2.713664 -1.315789 37 1 0 -0.436497 -3.528729 -0.552612 38 1 0 -1.008375 1.180223 -1.368716 39 1 0 -2.756872 0.021721 -2.534264 40 1 0 -5.984099 -1.260546 0.990694 41 1 0 -5.164531 -0.283325 -3.113201 42 1 0 -3.605889 2.119143 2.213705 43 1 0 3.099178 -1.311099 3.219127 44 1 0 -2.864361 4.390458 -1.198618 45 1 0 5.151002 -1.172965 2.196261 46 1 0 3.059605 0.094007 -1.333878 47 1 0 7.278041 -0.441000 1.211307 48 1 0 5.205132 0.821772 -2.340777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602049 4.266568 6.291966 0.000000 5 N 5.072423 3.497849 6.084812 2.958298 0.000000 6 N 2.560201 5.325983 8.704464 3.095219 4.806125 7 N 5.961634 4.635449 6.401104 2.826701 1.353329 8 N 7.156774 4.700227 5.976145 4.774617 2.188342 9 N 9.349086 12.808689 15.744653 9.482288 11.046462 10 C 3.851494 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371220 2.391856 3.829768 12 C 3.662339 2.937442 6.370068 2.406595 1.449334 13 C 5.013326 2.370245 4.133392 2.419358 2.855176 14 C 3.921573 4.126957 6.400783 2.820483 5.019161 15 C 1.745602 4.153144 7.837110 3.015607 4.309851 16 C 5.232678 1.352736 3.588040 3.734034 3.365402 17 C 6.249064 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245355 9.960893 4.363462 5.650349 19 C 6.540178 2.333433 2.343548 4.864214 4.392522 20 C 7.397007 4.108330 2.353686 4.133333 4.590844 21 C 5.939807 3.563757 5.814000 4.190266 1.340830 22 C 1.715963 6.004398 10.143907 5.112474 5.863370 23 C 7.495021 3.587925 1.340626 4.989308 4.891363 24 C 3.982236 7.619178 11.113433 5.147760 6.598849 25 C 7.097444 5.177606 6.301225 4.034961 2.088925 26 C 4.707196 8.721700 12.420618 6.529539 7.780716 27 C 4.968481 8.016215 11.036016 4.832350 6.599723 28 C 6.081089 9.988939 13.518801 7.444095 8.784919 29 C 6.286963 9.376736 12.252574 6.003385 7.754112 30 C 6.760401 10.283966 13.443590 7.219250 8.773975 31 C 8.191660 11.676496 14.704051 8.447217 10.011487 32 H 2.776254 2.367994 6.076455 3.303956 4.076459 33 H 3.337266 3.902750 7.419958 2.566503 2.075226 34 H 3.340757 2.314403 6.389767 3.352057 2.059550 35 H 4.386963 4.975550 6.949706 2.530015 5.200088 36 H 4.788830 3.939999 5.470896 3.111008 5.151857 37 H 3.828901 4.642534 7.093884 3.847497 5.928563 38 H 5.213390 4.583197 6.353562 0.972417 2.490304 39 H 6.455413 4.491476 4.493676 2.327221 3.854540 40 H 6.946825 2.570650 2.607926 5.835830 5.080849 41 H 8.349690 5.191227 2.597194 4.752421 5.398389 42 H 5.817886 3.137372 5.825335 4.845623 2.128278 43 H 2.453021 6.812863 11.102316 6.152070 6.678626 44 H 8.044424 6.180015 6.756033 4.636191 3.129739 45 H 4.441316 8.713326 12.665432 7.041085 8.074451 46 H 4.896154 7.381585 10.107001 3.877520 5.882102 47 H 6.782587 10.856053 14.515830 8.491311 9.721697 48 H 7.107833 9.839696 12.362696 6.142989 8.014915 6 7 8 9 10 6 N 0.000000 7 N 5.128182 0.000000 8 N 6.975905 2.255094 0.000000 9 N 7.611705 10.687233 12.755640 0.000000 10 C 3.201404 2.981321 4.423671 10.328534 0.000000 11 C 2.490733 4.472018 5.863866 10.043901 1.558509 12 C 3.544968 2.429676 3.603195 10.341618 1.548958 13 C 4.650861 3.361915 4.202157 11.775626 1.536027 14 C 3.033667 5.406664 6.925839 10.124849 2.553497 15 C 1.296962 4.929694 6.485441 8.868650 2.546496 16 C 5.508601 4.201116 4.381881 12.881030 2.574649 17 C 5.474171 3.649793 4.515846 12.163731 2.547977 18 C 1.379111 6.024196 7.797102 6.865033 4.409201 19 C 6.841468 5.096208 4.853254 14.179836 3.864428 20 C 6.813717 4.639377 4.973796 13.520314 3.842252 21 C 6.043834 2.199906 1.323091 12.288113 3.533515 22 C 2.313861 6.500660 7.980027 7.767281 4.790548 23 C 7.379794 5.254225 5.111416 14.446199 4.328699 24 C 2.457585 6.733407 8.662230 5.389545 5.512606 25 C 6.438283 1.321959 1.355227 11.791758 4.084919 26 C 3.735694 7.968312 9.812788 4.831762 6.815842 27 C 2.839501 6.454567 8.557741 4.833002 5.541297 28 C 4.873154 8.813140 10.737595 3.509159 7.908009 29 C 4.222191 7.466528 9.599606 3.510363 6.834888 30 C 5.068685 8.590496 10.641415 2.595248 7.917364 31 C 6.469993 9.720468 11.787060 1.159870 9.238553 32 H 3.327668 4.962016 5.977800 10.939025 2.141144 33 H 2.956102 2.719297 4.199480 9.354010 2.163952 34 H 3.981867 3.304716 3.917248 10.983685 2.197568 35 H 2.805760 5.332636 7.109199 9.341787 2.828503 36 H 4.067422 5.511453 6.830739 11.087184 2.770795 37 H 3.275207 6.411636 7.883463 10.193580 3.500324 38 H 3.766388 1.995260 4.085608 9.642650 1.934789 39 H 5.244087 3.549114 4.836480 11.459457 2.711752 40 H 7.577355 5.917049 5.377188 15.022855 4.726189 41 H 7.553300 5.225401 5.579005 13.927126 4.711021 42 H 6.368390 3.227688 2.152230 12.883666 3.923948 43 H 3.356289 7.348508 8.726863 7.732307 5.806792 44 H 7.160872 2.101082 2.149991 11.991432 4.924088 45 H 4.091010 8.426192 10.123697 5.633805 7.124227 46 H 2.469233 5.639979 7.809982 5.651285 4.737324 47 H 5.836280 9.794290 11.659100 3.490957 8.896535 48 H 4.854573 7.550404 9.738225 3.492779 7.147258 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910231 3.077457 0.000000 15 C 1.507383 2.897981 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845175 4.491896 17 C 3.563908 3.640743 1.394828 3.624662 4.910496 18 C 3.672389 4.405025 5.888324 4.292734 2.217553 19 C 4.449006 4.387777 2.448857 4.867465 5.831143 20 C 4.741688 4.800295 2.438388 4.687052 6.166244 21 C 4.828881 2.528658 3.455456 6.032666 5.411098 22 C 3.915542 4.546481 6.180028 4.770691 2.436423 23 C 5.074822 5.075014 2.792774 5.196210 6.528078 24 C 4.939854 5.514853 7.018389 5.351142 3.585405 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159707 6.694647 8.324097 6.587920 4.722650 27 C 5.222594 5.699459 7.004506 5.437905 4.124355 28 C 7.352880 7.806921 9.420976 7.672604 5.972201 29 C 6.583864 6.968956 8.272475 6.705599 5.509122 30 C 7.536222 7.927340 9.399574 7.724859 6.301897 31 C 8.916899 9.250534 10.701064 9.038771 7.719117 32 H 1.093512 2.822680 2.633237 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181556 2.622859 34 H 2.745297 1.089039 2.864446 4.224428 3.066526 35 H 2.166711 4.187893 3.544132 1.090488 2.753589 36 H 2.171135 4.245991 2.706856 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423016 2.715576 3.777945 3.753989 39 H 3.749004 3.882318 2.129819 3.624624 4.935218 40 H 5.163147 5.067390 3.424257 5.650344 6.474467 41 H 5.621927 5.709013 3.422469 5.387533 7.021654 42 H 4.986075 2.864565 3.751034 6.271504 5.564684 43 H 4.950588 5.417282 7.179494 5.814156 3.496140 44 H 6.467930 4.457618 4.880126 7.254461 7.021474 45 H 6.339196 6.913911 8.605729 6.862301 4.846737 46 H 4.577656 5.051692 6.142374 4.721066 3.722654 47 H 8.289021 8.733326 10.412795 8.629360 6.866487 48 H 7.050422 7.368094 8.507790 7.059181 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628673 6.794998 0.000000 19 C 1.383807 2.782882 7.990380 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505460 4.151537 6.832433 4.226509 4.784606 22 C 6.653270 7.278623 1.367481 8.008326 8.548317 23 C 2.365040 2.384272 8.633718 1.386026 1.385010 24 C 7.897795 7.767525 1.475717 9.251493 9.140421 25 C 4.677911 4.178469 7.308227 5.290153 4.840817 26 C 9.121707 9.132129 2.510230 10.487119 10.499421 27 C 8.069243 7.525556 2.483456 9.376065 8.903922 28 C 10.310122 10.120149 3.780601 11.668327 11.500412 29 C 9.387493 8.690660 3.763104 10.676159 10.057461 30 C 10.430778 9.924643 4.269821 11.755848 11.302142 31 C 11.778231 11.143843 5.705175 13.088322 12.510928 32 H 2.753041 3.846046 4.310334 3.981410 4.815991 33 H 4.137736 4.473028 3.612466 5.461308 5.725210 34 H 2.924300 4.162973 4.688545 4.204467 5.161131 35 H 4.570986 3.833114 4.107393 5.593207 4.990937 36 H 3.385765 3.000765 5.355827 4.171970 3.851601 37 H 4.564678 4.627192 4.322449 5.532266 5.581772 38 H 3.997830 2.877103 4.909812 5.046630 4.191061 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645638 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405906 4.636701 7.082429 4.054145 5.150421 43 H 7.570223 8.315722 2.212042 8.914953 9.572486 44 H 5.562485 4.717731 8.035606 6.057847 5.271271 45 H 9.260540 9.533793 2.740514 10.626429 10.873823 46 H 7.291185 6.553955 2.671806 8.555918 7.924034 47 H 11.250128 11.155542 4.655327 12.615956 12.533510 48 H 9.712313 8.761001 4.630356 10.947189 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794158 8.841907 0.000000 24 C 7.834473 2.538386 9.781423 0.000000 25 C 2.090525 7.713350 5.337665 8.010187 0.000000 26 C 8.959490 3.032860 11.088840 1.400356 9.212453 27 C 7.902093 3.763366 9.718276 1.400137 7.715855 28 C 9.988463 4.412962 12.186720 2.421563 10.029652 29 C 9.048500 4.946551 10.948243 2.421653 8.669293 30 C 10.029666 5.208997 12.124594 2.794298 9.784427 31 C 11.260882 6.620428 13.396119 4.229676 10.863918 32 H 4.832244 4.221900 4.843598 5.693701 5.970240 33 H 3.240222 3.838554 6.111540 4.607115 3.883934 34 H 2.645197 4.510088 5.149833 5.945691 4.135850 35 H 6.341665 4.878596 5.739979 4.914670 6.512261 36 H 6.020835 5.792179 4.341079 6.411278 6.495006 37 H 6.910529 4.658428 5.957328 5.393491 7.551776 38 H 3.706803 5.654408 5.090491 5.583087 3.187846 39 H 4.603495 7.258911 3.369687 7.386746 4.193927 40 H 4.714022 8.513577 2.161183 9.971224 6.017741 41 H 5.591636 9.418322 2.143918 9.810262 5.318384 42 H 1.080340 6.927802 4.875603 8.203904 3.149902 43 H 7.620464 1.079855 9.811899 2.943065 8.517505 44 H 3.134654 8.551732 5.900657 8.601777 1.080361 45 H 9.176157 2.746008 11.343088 2.161946 9.653901 46 H 7.212783 4.024195 8.803116 2.146125 6.907821 47 H 10.888750 5.076795 13.182734 3.404427 10.992098 48 H 9.315747 5.884822 11.089130 3.404744 8.698345 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804708 6.146848 8.074010 7.525290 8.390100 33 H 5.748055 4.814962 6.820918 6.052593 6.952346 34 H 7.011994 6.349698 8.218272 7.659115 8.504197 35 H 6.209176 4.755871 7.159624 5.936249 7.043531 36 H 7.668920 6.417807 8.736829 7.656026 8.732642 37 H 6.493923 5.651956 7.607666 6.898600 7.785633 38 H 6.942344 5.169683 7.782316 6.244694 7.480543 39 H 8.779723 6.966942 9.660040 8.039434 9.332347 40 H 11.148905 10.203312 12.378828 11.530633 12.554970 41 H 11.191972 9.446559 12.120308 10.521565 11.816803 42 H 9.260673 8.437800 10.372074 9.642048 10.546163 43 H 2.930863 4.299472 4.259554 5.300436 5.284321 44 H 9.807597 8.157047 10.517425 8.991213 10.145359 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266241 3.314923 0.000000 34 H 9.868227 2.595275 1.778606 0.000000 35 H 8.292843 3.058508 4.276895 4.727826 0.000000 36 H 10.020048 2.493838 4.742106 4.532875 1.776047 37 H 9.104551 2.475472 4.896660 4.856704 1.774497 38 H 8.646889 4.034885 2.568282 3.478299 3.477089 39 H 10.482642 4.300048 4.508520 4.619379 3.513606 40 H 13.914125 4.513234 6.141340 4.679413 6.470452 41 H 12.962097 5.791030 6.572842 6.161507 5.545227 42 H 11.825764 4.755020 3.634096 2.541517 6.740120 43 H 6.624514 5.157611 4.669516 5.284459 5.936715 44 H 11.129505 6.907432 4.773922 5.187480 7.119732 45 H 4.583950 6.830183 6.005079 7.066070 6.642515 46 H 4.598457 5.585191 4.269164 5.814534 3.952216 47 H 2.675067 8.948876 7.736461 9.076912 8.160378 48 H 2.675715 8.056729 6.502737 8.162239 6.180805 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976544 4.813242 0.000000 39 H 3.139671 4.681536 2.399557 0.000000 40 H 4.982753 6.188888 6.023454 4.948185 0.000000 41 H 4.513166 6.280411 4.739075 2.495003 4.297512 42 H 6.247167 7.042443 4.523537 5.259584 4.309749 43 H 6.831112 5.625379 6.642814 8.316925 9.352775 44 H 7.182424 8.308150 3.712038 4.569614 6.816135 45 H 7.950367 6.657783 7.495631 9.291911 11.200515 46 H 5.623839 5.094834 4.210646 5.939492 9.435414 47 H 9.705764 8.494679 8.828906 10.721143 13.289270 48 H 7.925078 7.345228 6.299290 8.004438 11.858905 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.461528 7.598379 0.000000 44 H 5.549834 4.165655 9.358847 0.000000 45 H 11.635809 9.355289 2.296806 10.330679 0.000000 46 H 8.422873 7.817630 4.765055 7.319232 4.294303 47 H 13.173603 11.225822 4.717129 11.489954 2.455647 48 H 10.456949 10.003028 6.316384 8.897009 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4201182844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3779852868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3342 2933. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000424 -0.000002986 -0.000001991 2 9 0.000000296 -0.000002011 -0.000000400 3 9 -0.000000277 0.000001651 0.000000223 4 8 -0.000000216 0.000001466 0.000000507 5 7 0.000000126 -0.000000741 0.000002757 6 7 0.000000020 -0.000000382 -0.000001370 7 7 -0.000000006 0.000000493 0.000003594 8 7 0.000000129 -0.000000671 0.000004820 9 7 -0.000000226 0.000001727 -0.000000303 10 6 -0.000000031 0.000000151 0.000000131 11 6 0.000000053 -0.000000349 -0.000001559 12 6 0.000000178 -0.000001138 0.000001248 13 6 -0.000000103 0.000000545 0.000000151 14 6 -0.000000195 0.000001001 -0.000002682 15 6 0.000000135 -0.000001042 -0.000001587 16 6 0.000000128 -0.000000530 -0.000000127 17 6 -0.000000321 0.000002083 0.000000427 18 6 0.000000191 -0.000001279 -0.000001474 19 6 -0.000000008 -0.000000220 -0.000000115 20 6 -0.000000367 0.000002454 0.000000455 21 6 0.000000308 -0.000001560 0.000003550 22 6 0.000000404 -0.000002783 -0.000001808 23 6 -0.000000160 0.000001305 0.000000236 24 6 0.000000085 -0.000000654 -0.000001241 25 6 0.000000031 0.000000486 0.000004757 26 6 0.000000230 -0.000001454 -0.000001627 27 6 -0.000000118 0.000000814 -0.000000632 28 6 0.000000119 -0.000000826 -0.000001482 29 6 -0.000000119 0.000001410 -0.000000319 30 6 -0.000000040 0.000000596 -0.000000770 31 6 -0.000000392 0.000001198 -0.000000379 32 1 0.000000175 -0.000001224 -0.000001913 33 1 0.000000204 -0.000001279 0.000001388 34 1 0.000000356 -0.000002242 0.000000901 35 1 -0.000000325 0.000001880 -0.000002355 36 1 -0.000000269 0.000001499 -0.000002684 37 1 -0.000000142 0.000000607 -0.000003857 38 1 -0.000000196 0.000001548 0.000001645 39 1 -0.000000447 0.000002933 0.000000622 40 1 0.000000171 -0.000001093 -0.000000286 41 1 -0.000000546 0.000003617 0.000000693 42 1 0.000000405 -0.000002505 0.000003157 43 1 0.000000558 -0.000003757 -0.000001941 44 1 -0.000000141 0.000001399 0.000005632 45 1 0.000000366 -0.000002614 -0.000002123 46 1 -0.000000237 0.000001449 -0.000000329 47 1 0.000000192 -0.000001523 -0.000001677 48 1 -0.000000400 0.000002549 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.91D-11 DEPred=-3.80D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.59778538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18377 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 0.00001 0.00001 -2.84002 D6 -0.75446 -0.00000 0.00000 0.00001 0.00001 -0.75445 D7 1.35949 0.00000 0.00000 0.00001 0.00001 1.35950 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00000 -0.00000 -1.02912 D11 1.05639 -0.00000 0.00000 -0.00000 -0.00000 1.05639 D12 3.12031 -0.00000 0.00000 -0.00000 -0.00000 3.12031 D13 1.97102 -0.00000 0.00000 0.00000 0.00000 1.97102 D14 -2.22666 -0.00000 0.00000 0.00000 0.00000 -2.22666 D15 -0.16273 -0.00000 0.00000 0.00000 0.00000 -0.16273 D16 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 -0.00001 -0.00001 -0.91639 D31 1.25403 -0.00000 0.00000 -0.00000 -0.00000 1.25402 D32 -2.98332 -0.00000 0.00000 -0.00001 -0.00001 -2.98332 D33 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D34 -0.81661 -0.00000 0.00000 -0.00001 -0.00001 -0.81662 D35 1.22923 -0.00000 0.00000 -0.00001 -0.00001 1.22922 D36 1.17953 -0.00000 0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 -0.00000 -0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 -0.00000 -0.00000 -0.88740 D39 1.23226 -0.00000 0.00000 -0.00000 -0.00000 1.23225 D40 -0.85180 -0.00000 0.00000 -0.00000 -0.00000 -0.85181 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95878 D42 -2.99638 0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 0.00000 0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20563 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-2.17187 -0.00000 0.00000 -0.00001 -0.00001 -2.17188 D66 0.96047 -0.00000 0.00000 -0.00001 -0.00001 0.96046 D67 -0.10446 -0.00000 0.00000 -0.00001 -0.00001 -0.10447 D68 3.02788 -0.00000 0.00000 -0.00001 -0.00001 3.02787 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 0.00000 0.00000 0.00000 0.01549 D75 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D90 0.21572 -0.00000 0.00000 -0.00001 -0.00001 0.21570 D91 0.22897 -0.00000 0.00000 -0.00002 -0.00002 0.22895 D92 -2.91094 -0.00000 0.00000 -0.00002 -0.00002 -2.91096 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 -0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 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 0.000019 0.000004 NO Predicted change in Energy=-9.991717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707148 2.595516 2 9 0 -3.549900 -0.986250 1.770204 3 9 0 -6.992738 -0.953902 -1.394668 4 8 0 -0.814904 0.232467 -1.269225 5 7 0 -2.113592 2.018082 0.699660 6 7 0 1.554228 -1.055085 0.250582 7 7 0 -1.845283 2.724883 -0.422812 8 7 0 -3.653226 3.571449 0.626053 9 7 0 8.627935 0.999047 -1.668076 10 6 0 -1.513030 -0.224066 -0.137171 11 6 0 -0.879505 -1.583714 0.285860 12 6 0 -1.361781 0.816086 1.000581 13 6 0 -2.998515 -0.432737 -0.467576 14 6 0 -0.817896 -2.562568 -0.891191 15 6 0 0.487904 -1.412405 0.896636 16 6 0 -3.943214 -0.798714 0.489569 17 6 0 -3.470740 -0.253385 -1.767723 18 6 0 2.656779 -0.986633 1.076199 19 6 0 -5.286718 -0.979864 0.211894 20 6 0 -4.810259 -0.424940 -2.099525 21 6 0 -3.197483 2.528934 1.301354 22 6 0 2.414571 -1.304216 2.384053 23 6 0 -5.696310 -0.785230 -1.097847 24 6 0 3.951394 -0.574437 0.500173 25 6 0 -2.795495 3.643941 -0.420696 26 6 0 5.149793 -0.724837 1.208845 27 6 0 3.986524 -0.017624 -0.784004 28 6 0 6.354425 -0.319841 0.656980 29 6 0 5.185949 0.388857 -1.347080 30 6 0 6.375602 0.240360 -0.625627 31 6 0 7.621244 0.659732 -1.202526 32 1 0 -1.532492 -2.000850 1.057465 33 1 0 -0.306853 1.078872 1.099833 34 1 0 -1.726893 0.428191 1.950443 35 1 0 -0.157123 -2.177676 -1.668624 36 1 0 -1.813194 -2.713658 -1.315788 37 1 0 -0.436489 -3.528719 -0.552615 38 1 0 -1.008372 1.180238 -1.368699 39 1 0 -2.756872 0.021749 -2.534259 40 1 0 -5.984098 -1.260583 0.990677 41 1 0 -5.164528 -0.283305 -3.113204 42 1 0 -3.605912 2.119137 2.213706 43 1 0 3.099179 -1.311080 3.219129 44 1 0 -2.864361 4.390470 -1.198599 45 1 0 5.151000 -1.172923 2.196277 46 1 0 3.059616 0.093971 -1.333898 47 1 0 7.278041 -0.440976 1.211317 48 1 0 5.205145 0.821718 -2.340802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602042 4.266568 6.291967 0.000000 5 N 5.072415 3.497865 6.084814 2.958296 0.000000 6 N 2.560200 5.325985 8.704465 3.095220 4.806135 7 N 5.961621 4.635466 6.401113 2.826699 1.353329 8 N 7.156768 4.700253 5.976157 4.774615 2.188342 9 N 9.349086 12.808702 15.744656 9.482296 11.046493 10 C 3.851490 2.892723 5.669318 1.406182 2.467425 11 C 2.835113 3.113077 6.371221 2.391856 3.829769 12 C 3.662331 2.937448 6.370067 2.406595 1.449334 13 C 5.013325 2.370245 4.133392 2.419359 2.855178 14 C 3.921576 4.126942 6.400779 2.820486 5.019162 15 C 1.745602 4.153143 7.837111 3.015604 4.309852 16 C 5.232677 1.352736 3.588040 3.734034 3.365411 17 C 6.249065 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245359 9.960895 4.363462 5.650356 19 C 6.540179 2.333433 2.343548 4.864215 4.392531 20 C 7.397009 4.108330 2.353686 4.133334 4.590839 21 C 5.939804 3.563781 5.814004 4.190264 1.340830 22 C 1.715963 6.004401 10.143910 5.112469 5.863370 23 C 7.495023 3.587925 1.340627 4.989309 4.891366 24 C 3.982237 7.619185 11.113435 5.147762 6.598864 25 C 7.097433 5.177629 6.301240 4.034959 2.088925 26 C 4.707195 8.721704 12.420621 6.529538 7.780723 27 C 4.968482 8.016228 11.036019 4.832359 6.599755 28 C 6.081089 9.988945 13.518804 7.444097 8.784931 29 C 6.286965 9.376750 12.252578 6.003395 7.754148 30 C 6.760402 10.283977 13.443594 7.219256 8.774001 31 C 8.191661 11.676509 14.704054 8.447224 10.011517 32 H 2.776253 2.367984 6.076459 3.303956 4.076459 33 H 3.337251 3.902753 7.419957 2.566505 2.075225 34 H 3.340756 2.314407 6.389763 3.352057 2.059551 35 H 4.386967 4.975537 6.949698 2.530017 5.200088 36 H 4.788833 3.939979 5.470890 3.111013 5.151857 37 H 3.828908 4.642517 7.093881 3.847499 5.928564 38 H 5.213376 4.583203 6.353571 0.972417 2.490301 39 H 6.455414 4.491476 4.493675 2.327221 3.854528 40 H 6.946825 2.570650 2.607927 5.835831 5.080861 41 H 8.349693 5.191227 2.597194 4.752422 5.398382 42 H 5.817887 3.137397 5.825334 4.845623 2.128279 43 H 2.453021 6.812866 11.102319 6.152065 6.678625 44 H 8.044412 6.180039 6.756053 4.636189 3.129739 45 H 4.441315 8.713326 12.665435 7.041082 8.074446 46 H 4.896157 7.381601 10.107005 3.877534 5.882146 47 H 6.782587 10.856058 14.515833 8.491312 9.721704 48 H 7.107835 9.839712 12.362700 6.143003 8.014961 6 7 8 9 10 6 N 0.000000 7 N 5.128186 0.000000 8 N 6.975914 2.255094 0.000000 9 N 7.611705 10.687258 12.755673 0.000000 10 C 3.201408 2.981322 4.423673 10.328545 0.000000 11 C 2.490733 4.472018 5.863869 10.043901 1.558509 12 C 3.544980 2.429676 3.603195 10.341646 1.548958 13 C 4.650864 3.361920 4.202163 11.775634 1.536027 14 C 3.033665 5.406666 6.925842 10.124840 2.553497 15 C 1.296961 4.929691 6.485443 8.868650 2.546497 16 C 5.508603 4.201129 4.381900 12.881039 2.574649 17 C 5.474174 3.649791 4.515841 12.163736 2.547977 18 C 1.379111 6.024196 7.797108 6.865033 4.409204 19 C 6.841469 5.096222 4.853275 14.179844 3.864428 20 C 6.813720 4.639378 4.973794 13.520316 3.842253 21 C 6.043846 2.199907 1.323091 12.288148 3.533517 22 C 2.313861 6.500652 7.980027 7.767282 4.790547 23 C 7.379795 5.254234 5.111426 14.446204 4.328699 24 C 2.457585 6.733415 8.662243 5.389545 5.512612 25 C 6.438288 1.321959 1.355227 11.791785 4.084921 26 C 3.735696 7.968310 9.812791 4.831762 6.815845 27 C 2.839500 6.454594 8.557773 4.833001 5.541309 28 C 4.873155 8.813144 10.737606 3.509159 7.908015 29 C 4.222190 7.466559 9.599643 3.510362 6.834901 30 C 5.068686 8.590515 10.641440 2.595248 7.917373 31 C 6.469993 9.720491 11.787089 1.159870 9.238563 32 H 3.327667 4.962017 5.977805 10.939024 2.141144 33 H 2.956116 2.719295 4.199478 9.354044 2.163952 34 H 3.981883 3.304716 3.917249 10.983717 2.197568 35 H 2.805759 5.332636 7.109199 9.341778 2.828502 36 H 4.067421 5.511457 6.830741 11.087176 2.770795 37 H 3.275201 6.411636 7.883466 10.193562 3.500324 38 H 3.766386 1.995256 4.085605 9.642659 1.934789 39 H 5.244092 3.549104 4.836465 11.459460 2.711752 40 H 7.577356 5.917066 5.377216 15.022863 4.726188 41 H 7.553303 5.225399 5.578997 13.927127 4.711021 42 H 6.368406 3.227688 2.152230 12.883705 3.923949 43 H 3.356289 7.348499 8.726861 7.732310 5.806791 44 H 7.160874 2.101082 2.149990 11.991456 4.924090 45 H 4.091013 8.426179 10.123688 5.633805 7.124227 46 H 2.469231 5.640019 7.810026 5.651285 4.737340 47 H 5.836282 9.794289 11.659103 3.490957 8.896539 48 H 4.854571 7.550448 9.738274 3.492778 7.147274 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869877 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845164 4.491896 17 C 3.563913 3.640739 1.394828 3.624667 4.910499 18 C 3.672390 4.405035 5.888327 4.292733 2.217553 19 C 4.449003 4.387778 2.448857 4.867455 5.831143 20 C 4.741692 4.800292 2.438388 4.687055 6.166247 21 C 4.828883 2.528659 3.455458 6.032667 5.411102 22 C 3.915542 4.546483 6.180029 4.770693 2.436423 23 C 5.074823 5.075012 2.792774 5.196206 6.528079 24 C 4.939854 5.514870 7.018394 5.351138 3.585406 25 C 5.612363 3.474526 4.081999 6.530927 6.171119 26 C 6.159709 6.694656 8.324100 6.587922 4.722651 27 C 5.222594 5.699490 7.004514 5.437893 4.124355 28 C 7.352881 7.806935 9.420980 7.672604 5.972202 29 C 6.583864 6.968988 8.272484 6.705587 5.509122 30 C 7.536222 7.927365 9.399581 7.724853 6.301897 31 C 8.916899 9.250561 10.701072 9.038763 7.719117 32 H 1.093512 2.822677 2.633240 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181558 2.622859 34 H 2.745298 1.089040 2.864442 4.224428 3.066534 35 H 2.166711 4.187895 3.544127 1.090488 2.753590 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726466 38 H 3.223911 2.423013 2.715581 3.777948 3.753983 39 H 3.749012 3.882312 2.129819 3.624637 4.935222 40 H 5.163143 5.067392 3.424257 5.650330 6.474466 41 H 5.621932 5.709008 3.422469 5.387540 7.021658 42 H 4.986079 2.864567 3.751035 6.271505 5.564692 43 H 4.950588 5.417283 7.179495 5.814157 3.496140 44 H 6.467932 4.457618 4.880135 7.254464 7.021471 45 H 6.339198 6.913911 8.605730 6.862309 4.846739 46 H 4.577654 5.051732 6.142385 4.721047 3.722654 47 H 8.289022 8.733335 10.412798 8.629362 6.866488 48 H 7.050420 7.368133 8.507801 7.059163 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.795000 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505474 4.151530 6.832443 4.226522 4.784600 22 C 6.653272 7.278624 1.367481 8.008329 8.548319 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897800 7.767528 1.475717 9.251497 9.140423 25 C 4.677929 4.178467 7.308228 5.290174 4.840819 26 C 9.121710 9.132131 2.510230 10.487122 10.499423 27 C 8.069252 7.525561 2.483456 9.376073 8.903926 28 C 10.310127 10.120152 3.780601 11.668331 11.500415 29 C 9.387503 8.690666 3.763104 10.676167 10.057465 30 C 10.430786 9.924648 4.269821 11.755855 11.302146 31 C 11.778240 11.143848 5.705175 13.088329 12.510931 32 H 2.753039 3.846054 4.310333 3.981410 4.815998 33 H 4.137738 4.473026 3.612476 5.461309 5.725208 34 H 2.924299 4.162968 4.688561 4.204465 5.161125 35 H 4.570975 3.833115 4.107393 5.593197 4.990935 36 H 3.385751 3.000774 5.355826 4.171957 3.851606 37 H 4.564668 4.627200 4.322446 5.532256 5.581777 38 H 3.997837 2.877108 4.909805 5.046639 4.191068 39 H 3.350238 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405918 4.636692 7.082445 4.054155 5.150412 43 H 7.570225 8.315723 2.212043 8.914956 9.572488 44 H 5.562505 4.717731 8.035603 6.057871 5.271277 45 H 9.260541 9.533795 2.740514 10.626430 10.873825 46 H 7.291196 6.553961 2.671807 8.555927 7.924038 47 H 11.250132 11.155544 4.655327 12.615960 12.533513 48 H 9.712326 8.761007 4.630357 10.947198 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794161 8.841909 0.000000 24 C 7.834491 2.538386 9.781426 0.000000 25 C 2.090525 7.713343 5.337679 8.010195 0.000000 26 C 8.959498 3.032859 11.088842 1.400356 9.212451 27 C 7.902128 3.763368 9.718281 1.400137 7.715882 28 C 9.988478 4.412961 12.186723 2.421563 10.029656 29 C 9.048539 4.946552 10.948248 2.421653 8.669326 30 C 10.029695 5.208998 12.124599 2.794299 9.784447 31 C 11.260915 6.620429 13.396123 4.229676 10.863942 32 H 4.832248 4.221899 4.843603 5.693701 5.970244 33 H 3.240221 3.838552 6.111540 4.607135 3.883932 34 H 2.645198 4.510097 5.149828 5.945712 4.135851 35 H 6.341666 4.878599 5.739972 4.914668 6.512262 36 H 6.020835 5.792180 4.341073 6.411276 6.495011 37 H 6.910531 4.658430 5.957325 5.393483 7.551779 38 H 3.706800 5.654396 5.090500 5.583086 3.187844 39 H 4.603481 7.258911 3.369686 7.386748 4.193914 40 H 4.714041 8.513579 2.161184 9.971228 6.017767 41 H 5.591625 9.418324 2.143918 9.810264 5.318381 42 H 1.080340 6.927812 4.875602 8.203927 3.149902 43 H 7.620467 1.079855 9.811902 2.943066 8.517497 44 H 3.134654 8.551723 5.900674 8.601781 1.080361 45 H 9.176154 2.746005 11.343090 2.161946 9.653886 46 H 7.212828 4.024197 8.803122 2.146125 6.907862 47 H 10.888760 5.076794 13.182736 3.404427 10.992095 48 H 9.315796 5.884824 11.089136 3.404744 8.698390 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390100 33 H 5.748064 4.815001 6.820934 6.052633 6.952375 34 H 7.012008 6.349731 8.218291 7.659150 8.504226 35 H 6.209181 4.755858 7.159626 5.936236 7.043525 36 H 7.668923 6.417797 8.736829 7.656016 8.732636 37 H 6.493923 5.651935 7.607662 6.898577 7.785619 38 H 6.942337 5.169694 7.782313 6.244707 7.480549 39 H 8.779725 6.966946 9.660043 8.039438 9.332350 40 H 11.148908 10.203320 12.378833 11.530642 12.554977 41 H 11.191974 9.446561 12.120310 10.521567 11.816805 42 H 9.260687 8.437838 10.372094 9.642089 10.546196 43 H 2.930861 4.299475 4.259553 5.300440 5.284323 44 H 9.807590 8.157071 10.517424 8.991242 10.145375 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266273 3.314917 0.000000 34 H 9.868257 2.595273 1.778606 0.000000 35 H 8.292836 3.058508 4.276900 4.727828 0.000000 36 H 10.020041 2.493837 4.742106 4.532871 1.776047 37 H 9.104535 2.475472 4.896660 4.856704 1.774496 38 H 8.646897 4.034885 2.568278 3.478297 3.477092 39 H 10.482645 4.300058 4.508517 4.619372 3.513615 40 H 13.914133 4.513231 6.141342 4.679412 6.470439 41 H 12.962098 5.791039 6.572839 6.161499 5.545228 42 H 11.825801 4.755025 3.634097 2.541519 6.740121 43 H 6.624516 5.157610 4.669512 5.284468 5.936718 44 H 11.129525 6.907436 4.773920 5.187480 7.119733 45 H 4.583949 6.830184 6.005076 7.066075 6.642526 46 H 4.598456 5.585190 4.269214 5.814574 3.952193 47 H 2.675067 8.948875 7.736471 9.076927 8.160383 48 H 2.675714 8.056728 6.502785 8.162279 6.180785 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139689 4.681550 2.399559 0.000000 40 H 4.982735 6.188874 6.023463 4.948185 0.000000 41 H 4.513176 6.280420 4.739081 2.495003 4.297512 42 H 6.247165 7.042447 4.523535 5.259570 4.309765 43 H 6.831113 5.625382 6.642801 8.316925 9.352778 44 H 7.182431 8.308153 3.712036 4.569602 6.816164 45 H 7.950375 6.657793 7.495618 9.291914 11.200516 46 H 5.623823 5.094804 4.210667 5.939496 9.435424 47 H 9.705767 8.494680 8.828900 10.721145 13.289273 48 H 7.925063 7.345199 6.299311 8.004442 11.858916 41 42 43 44 45 41 H 0.000000 42 H 6.047891 0.000000 43 H 10.461530 7.598389 0.000000 44 H 5.549834 4.165655 9.358835 0.000000 45 H 11.635812 9.355292 2.296799 10.330660 0.000000 46 H 8.422874 7.817676 4.765059 7.319270 4.294303 47 H 13.173605 11.225837 4.717127 11.489947 2.455646 48 H 10.456950 10.003078 6.316388 8.897052 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833447 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192156856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770827267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000507 -0.000003002 -0.000001930 2 9 0.000000287 -0.000001974 -0.000000457 3 9 -0.000000163 0.000001674 0.000000283 4 8 -0.000000165 0.000001408 0.000000603 5 7 0.000000255 -0.000000941 0.000002680 6 7 0.000000230 -0.000000243 -0.000001485 7 7 -0.000000138 0.000000471 0.000003797 8 7 0.000000072 -0.000000670 0.000004829 9 7 -0.000000294 0.000001771 -0.000000244 10 6 -0.000000132 0.000000211 0.000000020 11 6 -0.000000056 -0.000000365 -0.000001605 12 6 0.000000180 -0.000001033 0.000001401 13 6 -0.000000084 0.000000573 0.000000059 14 6 -0.000000175 0.000001027 -0.000002681 15 6 0.000000025 -0.000001146 -0.000001500 16 6 0.000000021 -0.000000504 -0.000000105 17 6 -0.000000154 0.000001975 0.000000587 18 6 0.000000182 -0.000001399 -0.000001466 19 6 0.000000270 -0.000000187 0.000000106 20 6 -0.000000356 0.000002449 0.000000443 21 6 0.000000369 -0.000001477 0.000003569 22 6 0.000000374 -0.000002752 -0.000001877 23 6 -0.000000434 0.000001320 0.000000050 24 6 0.000000067 -0.000000620 -0.000001247 25 6 0.000000014 0.000000540 0.000004596 26 6 0.000000143 -0.000001566 -0.000001637 27 6 -0.000000134 0.000000816 -0.000000538 28 6 0.000000147 -0.000000951 -0.000001213 29 6 -0.000000447 0.000001471 -0.000000472 30 6 -0.000000159 0.000000588 -0.000000692 31 6 0.000000016 0.000001260 -0.000000592 32 1 0.000000142 -0.000001197 -0.000001928 33 1 0.000000246 -0.000001316 0.000001419 34 1 0.000000355 -0.000002226 0.000000871 35 1 -0.000000300 0.000001893 -0.000002386 36 1 -0.000000237 0.000001511 -0.000002669 37 1 -0.000000137 0.000000616 -0.000003847 38 1 -0.000000302 0.000001496 0.000001578 39 1 -0.000000456 0.000002899 0.000000587 40 1 0.000000103 -0.000001054 -0.000000303 41 1 -0.000000547 0.000003601 0.000000660 42 1 0.000000456 -0.000002530 0.000003146 43 1 0.000000517 -0.000003738 -0.000001959 44 1 -0.000000148 0.000001400 0.000005623 45 1 0.000000387 -0.000002628 -0.000002179 46 1 -0.000000213 0.000001469 -0.000000321 47 1 0.000000239 -0.000001531 -0.000001692 48 1 -0.000000374 0.000002612 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001548 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 0.000000058 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= -2.86D-11 DEPred=-9.99D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.42572103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 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2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 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-0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.625039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707149 2.595521 2 9 0 -3.549901 -0.986214 1.770215 3 9 0 -6.992736 -0.953909 -1.394661 4 8 0 -0.814902 0.232459 -1.269229 5 7 0 -2.113588 2.018087 0.699647 6 7 0 1.554227 -1.055082 0.250587 7 7 0 -1.845283 2.724882 -0.422828 8 7 0 -3.653234 3.571441 0.626028 9 7 0 8.627932 0.999060 -1.668068 10 6 0 -1.513028 -0.224065 -0.137171 11 6 0 -0.879506 -1.583711 0.285868 12 6 0 -1.361775 0.816094 1.000574 13 6 0 -2.998513 -0.432736 -0.467573 14 6 0 -0.817897 -2.562572 -0.891178 15 6 0 0.487904 -1.412403 0.896643 16 6 0 -3.943213 -0.798697 0.489576 17 6 0 -3.470736 -0.253405 -1.767724 18 6 0 2.656779 -0.986634 1.076202 19 6 0 -5.286718 -0.979849 0.211903 20 6 0 -4.810255 -0.424963 -2.099525 21 6 0 -3.197484 2.528934 1.301336 22 6 0 2.414574 -1.304219 2.384055 23 6 0 -5.696308 -0.785235 -1.097842 24 6 0 3.951393 -0.574437 0.500175 25 6 0 -2.795502 3.643933 -0.420721 26 6 0 5.149801 -0.724901 1.208820 27 6 0 3.986513 -0.017559 -0.783973 28 6 0 6.354432 -0.319900 0.656956 29 6 0 5.185937 0.388927 -1.347048 30 6 0 6.375600 0.240367 -0.625622 31 6 0 7.621241 0.659742 -1.202520 32 1 0 -1.532494 -2.000842 1.057475 33 1 0 -0.306846 1.078881 1.099820 34 1 0 -1.726883 0.428205 1.950439 35 1 0 -0.157123 -2.177686 -1.668612 36 1 0 -1.813195 -2.713663 -1.315776 37 1 0 -0.436492 -3.528722 -0.552596 38 1 0 -1.008377 1.180228 -1.368714 39 1 0 -2.756867 0.021715 -2.534264 40 1 0 -5.984099 -1.260554 0.990689 41 1 0 -5.164522 -0.283344 -3.113207 42 1 0 -3.605912 2.119139 2.213690 43 1 0 3.099184 -1.311082 3.219130 44 1 0 -2.864372 4.390457 -1.198628 45 1 0 5.151014 -1.173041 2.196227 46 1 0 3.059598 0.094083 -1.333846 47 1 0 7.278056 -0.441085 1.211270 48 1 0 5.205126 0.821839 -2.340748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602048 4.266567 6.291966 0.000000 5 N 5.072426 3.497847 6.084815 2.958297 0.000000 6 N 2.560201 5.325986 8.704461 3.095218 4.806131 7 N 5.961634 4.635450 6.401112 2.826703 1.353329 8 N 7.156779 4.700220 5.976140 4.774613 2.188342 9 N 9.349084 12.808697 15.744653 9.482293 11.046481 10 C 3.851495 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113085 6.371217 2.391856 3.829768 12 C 3.662341 2.937441 6.370070 2.406596 1.449333 13 C 5.013328 2.370245 4.133392 2.419358 2.855176 14 C 3.921572 4.126955 6.400775 2.820484 5.019161 15 C 1.745602 4.153147 7.837108 3.015605 4.309853 16 C 5.232682 1.352736 3.588039 3.734034 3.365402 17 C 6.249065 3.613901 3.610314 2.745544 3.617934 18 C 2.534771 6.245360 9.960892 4.363463 5.650358 19 C 6.540181 2.333433 2.343548 4.864214 4.392524 20 C 7.397008 4.108330 2.353686 4.133333 4.590846 21 C 5.939813 3.563750 5.813994 4.190262 1.340830 22 C 1.715963 6.004406 10.143909 5.112473 5.863378 23 C 7.495024 3.587925 1.340626 4.989308 4.891366 24 C 3.982236 7.619184 11.113432 5.147761 6.598861 25 C 7.097446 5.177604 6.301228 4.034959 2.088925 26 C 4.707195 8.721712 12.420618 6.529544 7.780749 27 C 4.968479 8.016215 11.036014 4.832347 6.599714 28 C 6.081088 9.988950 13.518802 7.444101 8.784952 29 C 6.286961 9.376737 12.252573 6.003383 7.754108 30 C 6.760400 10.283972 13.443590 7.219253 8.773992 31 C 8.191659 11.676504 14.704051 8.447221 10.011506 32 H 2.776254 2.367994 6.076453 3.303956 4.076457 33 H 3.337267 3.902749 7.419959 2.566504 2.075226 34 H 3.340762 2.314402 6.389769 3.352057 2.059550 35 H 4.386962 4.975548 6.949697 2.530016 5.200088 36 H 4.788830 3.939995 5.470887 3.111011 5.151856 37 H 3.828900 4.642532 7.093876 3.847498 5.928562 38 H 5.213390 4.583196 6.353563 0.972417 2.490305 39 H 6.455413 4.491476 4.493676 2.327220 3.854541 40 H 6.946830 2.570650 2.607926 5.835830 5.080851 41 H 8.349690 5.191227 2.597195 4.752421 5.398392 42 H 5.817893 3.137360 5.825324 4.845619 2.128278 43 H 2.453022 6.812872 11.102319 6.152069 6.678634 44 H 8.044426 6.180014 6.756039 4.636189 3.129739 45 H 4.441316 8.713340 12.665431 7.041091 8.074496 46 H 4.896152 7.381579 10.106998 3.877509 5.882069 47 H 6.782588 10.856068 14.515831 8.491319 9.721741 48 H 7.107831 9.839694 12.362694 6.142985 8.014898 6 7 8 9 10 6 N 0.000000 7 N 5.128186 0.000000 8 N 6.975911 2.255094 0.000000 9 N 7.611705 10.687250 12.755668 0.000000 10 C 3.201405 2.981322 4.423666 10.328540 0.000000 11 C 2.490733 4.472019 5.863862 10.043902 1.558509 12 C 3.544975 2.429676 3.603195 10.341633 1.548958 13 C 4.650861 3.361918 4.202150 11.775630 1.536026 14 C 3.033665 5.406667 6.925833 10.124845 2.553497 15 C 1.296962 4.929695 6.485443 8.868650 2.546497 16 C 5.508602 4.201119 4.381873 12.881035 2.574649 17 C 5.474168 3.649799 4.515839 12.163732 2.547977 18 C 1.379111 6.024202 7.797114 6.865033 4.409203 19 C 6.841467 5.096213 4.853247 14.179840 3.864427 20 C 6.813714 4.639385 4.973789 13.520313 3.842252 21 C 6.043840 2.199906 1.323092 12.288139 3.533511 22 C 2.313861 6.500664 7.980039 7.767279 4.790550 23 C 7.379792 5.254232 5.111409 14.446201 4.328699 24 C 2.457585 6.733417 8.662246 5.389544 5.512610 25 C 6.438288 1.321959 1.355227 11.791781 4.084917 26 C 3.735691 7.968342 9.812830 4.831762 6.815850 27 C 2.839505 6.454553 8.557731 4.833002 5.541295 28 C 4.873151 8.813170 10.737639 3.509159 7.908018 29 C 4.222194 7.466520 9.599603 3.510363 6.834887 30 C 5.068685 8.590509 10.641438 2.595248 7.917368 31 C 6.469993 9.720484 11.787086 1.159870 9.238558 32 H 3.327668 4.962016 5.977795 10.939025 2.141143 33 H 2.956111 2.719295 4.199482 9.354028 2.163952 34 H 3.981874 3.304716 3.917248 10.983700 2.197568 35 H 2.805758 5.332639 7.109193 9.341783 2.828502 36 H 4.067421 5.511457 6.830731 11.087180 2.770796 37 H 3.275203 6.411637 7.883457 10.193570 3.500324 38 H 3.766389 1.995261 4.085605 9.642660 1.934789 39 H 5.244084 3.549121 4.836473 11.459457 2.711752 40 H 7.577356 5.917054 5.377182 15.022859 4.726189 41 H 7.553296 5.225410 5.578999 13.927124 4.711021 42 H 6.368398 3.227688 2.152230 12.883694 3.923942 43 H 3.356289 7.348512 8.726876 7.732304 5.806794 44 H 7.160875 2.101082 2.149991 11.991455 4.924087 45 H 4.091003 8.426234 10.123755 5.633806 7.124237 46 H 2.469241 5.639939 7.809945 5.651286 4.737315 47 H 5.836276 9.794332 11.659158 3.490956 8.896546 48 H 4.854577 7.550382 9.738204 3.492779 7.147255 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169235 3.087474 1.393743 3.845171 4.491897 17 C 3.563906 3.640744 1.394828 3.624657 4.910495 18 C 3.672389 4.405034 5.888325 4.292731 2.217552 19 C 4.449004 4.387778 2.448857 4.867459 5.831143 20 C 4.741686 4.800297 2.438388 4.687046 6.166243 21 C 4.828877 2.528658 3.455448 6.032660 5.411100 22 C 3.915542 4.546489 6.180031 4.770689 2.436423 23 C 5.074820 5.075015 2.792774 5.196203 6.528077 24 C 4.939853 5.514864 7.018391 5.351138 3.585405 25 C 5.612359 3.474526 4.081990 6.530923 6.171122 26 C 6.159703 6.694673 8.324102 6.587902 4.722647 27 C 5.222599 5.699453 7.004504 5.437918 4.124358 28 C 7.352876 7.806946 9.420981 7.672588 5.972199 29 C 6.583868 6.968954 8.272474 6.705609 5.509124 30 C 7.536221 7.927353 9.399576 7.724855 6.301896 31 C 8.916899 9.250548 10.701067 9.038767 7.719117 32 H 1.093512 2.822678 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864446 4.224428 3.066530 35 H 2.166711 4.187894 3.544128 1.090489 2.753588 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726464 38 H 3.223912 2.423016 2.715575 3.777946 3.753989 39 H 3.749003 3.882319 2.129819 3.624621 4.935216 40 H 5.163146 5.067391 3.424257 5.650338 6.474467 41 H 5.621924 5.709014 3.422468 5.387527 7.021652 42 H 4.986070 2.864565 3.751023 6.271495 5.564686 43 H 4.950588 5.417289 7.179497 5.814153 3.496140 44 H 6.467929 4.457618 4.880125 7.254460 7.021474 45 H 6.339187 6.913947 8.605735 6.862271 4.846731 46 H 4.577664 5.051668 6.142368 4.721096 3.722659 47 H 8.289015 8.733359 10.412802 8.629336 6.866484 48 H 7.050428 7.368083 8.507787 7.059200 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628676 6.794997 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133715 2.424379 0.000000 21 C 3.505452 4.151530 6.832445 4.226502 4.784599 22 C 6.653275 7.278623 1.367481 8.008330 8.548318 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897798 7.767524 1.475717 9.251495 9.140419 25 C 4.677910 4.178469 7.308236 5.290154 4.840819 26 C 9.121714 9.132129 2.510229 10.487124 10.499420 27 C 8.069242 7.525554 2.483456 9.376064 8.903920 28 C 10.310129 10.120149 3.780601 11.668332 11.500412 29 C 9.387493 8.690658 3.763104 10.676159 10.057459 30 C 10.430782 9.924643 4.269820 11.755850 11.302141 31 C 11.778236 11.143844 5.705174 13.088325 12.510928 32 H 2.753040 3.846045 4.310334 3.981409 4.815990 33 H 4.137737 4.473029 3.612476 5.461308 5.725211 34 H 2.924300 4.162974 4.688556 4.204468 5.161133 35 H 4.570981 3.833108 4.107390 5.593201 4.990928 36 H 3.385759 3.000761 5.355824 4.171962 3.851594 37 H 4.564675 4.627189 4.322443 5.532260 5.581766 38 H 3.997830 2.877103 4.909814 5.046630 4.191062 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163362 8.900479 3.399471 1.083103 42 H 3.405893 4.636690 7.082444 4.054132 5.150410 43 H 7.570229 8.315722 2.212042 8.914958 9.572488 44 H 5.562485 4.717732 8.035612 6.057849 5.271275 45 H 9.260549 9.533793 2.740513 10.626434 10.873821 46 H 7.291179 6.553950 2.671806 8.555914 7.924031 47 H 11.250138 11.155544 4.655327 12.615963 12.533510 48 H 9.712311 8.760999 4.630356 10.947187 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 4.794151 8.841909 0.000000 24 C 7.834489 2.538385 9.781423 0.000000 25 C 2.090525 7.713357 5.337667 8.010200 0.000000 26 C 8.959530 3.032862 11.088841 1.400356 9.212489 27 C 7.902086 3.763362 9.718275 1.400137 7.715842 28 C 9.988503 4.412963 12.186722 2.421562 10.029689 29 C 9.048498 4.946547 10.948242 2.421653 8.669286 30 C 10.029688 5.208995 12.124595 2.794298 9.784445 31 C 11.260906 6.620427 13.396120 4.229675 10.863939 32 H 4.832239 4.221901 4.843597 5.693701 5.970238 33 H 3.240224 3.838562 6.111542 4.607129 3.883934 34 H 2.645197 4.510098 5.149834 5.945702 4.135850 35 H 6.341661 4.878594 5.739971 4.914667 6.512260 36 H 6.020827 5.792177 4.341071 6.411275 6.495004 37 H 6.910524 4.658423 5.957321 5.393483 7.551775 38 H 3.706800 5.654410 5.090492 5.583092 3.187844 39 H 4.603490 7.258909 3.369687 7.386743 4.193927 40 H 4.714015 8.513582 2.161183 9.971227 6.017742 41 H 5.591631 9.418321 2.143918 9.810259 5.318387 42 H 1.080340 6.927818 4.875591 8.203923 3.149902 43 H 7.620478 1.079855 9.811903 2.943063 8.517512 44 H 3.134654 8.551738 5.900661 8.601788 1.080361 45 H 9.176212 2.746013 11.343089 2.161945 9.653951 46 H 7.212750 4.024189 8.803112 2.146125 6.907781 47 H 10.888805 5.076798 13.182737 3.404427 10.992149 48 H 9.315730 5.884817 11.089128 3.404744 8.698321 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804704 6.146852 8.074007 7.525293 8.390100 33 H 5.748087 4.814955 6.820949 6.052591 6.952362 34 H 7.012021 6.349694 8.218298 7.659115 8.504211 35 H 6.209157 4.755886 7.159607 5.936260 7.043527 36 H 7.668903 6.417820 8.736813 7.656036 8.732638 37 H 6.493894 5.651971 7.607641 6.898611 7.785625 38 H 6.942359 5.169676 7.782332 6.244690 7.480551 39 H 8.779721 6.966939 9.660039 8.039432 9.332345 40 H 11.148912 10.203312 12.378835 11.530633 12.554974 41 H 11.191968 9.446556 12.120304 10.521562 11.816800 42 H 9.260715 8.437795 10.372116 9.642048 10.546186 43 H 2.930868 4.299464 4.259556 5.300429 5.284317 44 H 9.807632 8.157032 10.517462 8.991203 10.145376 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266258 3.314921 0.000000 34 H 9.868242 2.595273 1.778606 0.000000 35 H 8.292839 3.058508 4.276898 4.727827 0.000000 36 H 10.020044 2.493837 4.742107 4.532874 1.776047 37 H 9.104542 2.475473 4.896661 4.856703 1.774497 38 H 8.646898 4.034885 2.568283 3.478300 3.477090 39 H 10.482641 4.300048 4.508521 4.619379 3.513600 40 H 13.914129 4.513233 6.141341 4.679414 6.470446 41 H 12.962094 5.791029 6.572843 6.161508 5.545218 42 H 11.825790 4.755012 3.634100 2.541517 6.740113 43 H 6.624511 5.157612 4.669523 5.284469 5.936713 44 H 11.129525 6.907431 4.773922 5.187480 7.119731 45 H 4.583950 6.830175 6.005123 7.066107 6.642485 46 H 4.598457 5.585198 4.269134 5.814514 3.952252 47 H 2.675066 8.948870 7.736501 9.076946 8.160354 48 H 2.675715 8.056735 6.502724 8.162230 6.180828 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139669 4.681533 2.399557 0.000000 40 H 4.982745 6.188882 6.023455 4.948185 0.000000 41 H 4.513159 6.280404 4.739076 2.495003 4.297512 42 H 6.247154 7.042435 4.523534 5.259575 4.309737 43 H 6.831110 5.625375 6.642816 8.316924 9.352782 44 H 7.182424 8.308149 3.712036 4.569615 6.816137 45 H 7.950339 6.657738 7.495651 9.291908 11.200523 46 H 5.623867 5.094871 4.210623 5.939487 9.435410 47 H 9.705741 8.494643 8.828927 10.721142 13.289279 48 H 7.925098 7.345252 6.299279 8.004435 11.858904 41 42 43 44 45 41 H 0.000000 42 H 6.047894 0.000000 43 H 10.461528 7.598397 0.000000 44 H 5.549839 4.165655 9.358853 0.000000 45 H 11.635804 9.355346 2.296822 10.330729 0.000000 46 H 8.422870 7.817601 4.765044 7.319189 4.294303 47 H 13.173600 11.225878 4.717135 11.490006 2.455648 48 H 10.456947 10.003014 6.316375 8.896981 4.956472 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627757 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4198989653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3777659491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2.89D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2733 1898. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000371 -0.000003003 -0.000002027 2 9 0.000000313 -0.000002002 -0.000000295 3 9 -0.000000299 0.000001681 0.000000221 4 8 -0.000000184 0.000001471 0.000000517 5 7 0.000000121 -0.000000715 0.000002787 6 7 -0.000000243 -0.000000492 -0.000001276 7 7 0.000000025 0.000000471 0.000003395 8 7 0.000000262 -0.000000685 0.000004839 9 7 -0.000000324 0.000001725 -0.000000248 10 6 0.000000046 0.000000113 0.000000226 11 6 0.000000108 -0.000000276 -0.000001549 12 6 0.000000243 -0.000001281 0.000001165 13 6 -0.000000058 0.000000550 0.000000197 14 6 -0.000000186 0.000000986 -0.000002700 15 6 0.000000349 -0.000000951 -0.000001715 16 6 0.000000067 -0.000000559 -0.000000161 17 6 -0.000000432 0.000002096 0.000000282 18 6 0.000000101 -0.000001198 -0.000001569 19 6 -0.000000180 -0.000000184 -0.000000277 20 6 -0.000000427 0.000002418 0.000000503 21 6 0.000000225 -0.000001436 0.000003550 22 6 0.000000429 -0.000002863 -0.000001674 23 6 0.000000006 0.000001307 0.000000330 24 6 0.000000153 -0.000000684 -0.000001241 25 6 -0.000000072 0.000000451 0.000004871 26 6 0.000000300 -0.000001444 -0.000001633 27 6 -0.000000135 0.000000836 -0.000000704 28 6 0.000000050 -0.000000793 -0.000001560 29 6 0.000000016 0.000001394 -0.000000234 30 6 -0.000000094 0.000000599 -0.000000763 31 6 -0.000000284 0.000001222 -0.000000431 32 1 0.000000188 -0.000001247 -0.000001896 33 1 0.000000183 -0.000001264 0.000001365 34 1 0.000000361 -0.000002241 0.000000913 35 1 -0.000000341 0.000001869 -0.000002325 36 1 -0.000000283 0.000001487 -0.000002696 37 1 -0.000000142 0.000000607 -0.000003872 38 1 -0.000000175 0.000001590 0.000001679 39 1 -0.000000442 0.000002915 0.000000626 40 1 0.000000213 -0.000001077 -0.000000283 41 1 -0.000000537 0.000003615 0.000000712 42 1 0.000000391 -0.000002483 0.000003168 43 1 0.000000592 -0.000003755 -0.000001909 44 1 -0.000000149 0.000001380 0.000005638 45 1 0.000000354 -0.000002607 -0.000002091 46 1 -0.000000264 0.000001423 -0.000000339 47 1 0.000000196 -0.000001500 -0.000001657 48 1 -0.000000408 0.000002535 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001547 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 0.000000057 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= 7.73D-12 DEPred=-2.63D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.13513875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 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0.00000 1.20564 D48 -3.06736 0.00000 0.00000 -0.00000 -0.00000 -3.06736 D49 0.06873 0.00000 0.00000 -0.00000 -0.00000 0.06872 D50 1.15333 -0.00000 0.00000 -0.00000 -0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 -0.00000 -0.00000 -1.99377 D52 -0.96529 -0.00000 0.00000 -0.00000 -0.00000 -0.96529 D53 2.17079 -0.00000 0.00000 -0.00000 -0.00000 2.17079 D54 1.11844 -0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 0.00000 -0.00000 -0.00000 -0.98364 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93041 -0.00000 0.00000 -0.00001 -0.00001 1.93040 D64 -1.22044 -0.00000 0.00000 -0.00001 -0.00001 -1.22045 D65 -2.17187 -0.00000 0.00000 -0.00001 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3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92752 -0.00000 0.00000 -0.00005 -0.00005 -2.92757 D90 0.21576 -0.00000 0.00000 -0.00005 -0.00005 0.21570 D91 0.22901 -0.00000 0.00000 -0.00006 -0.00006 0.22895 D92 -2.91090 -0.00000 0.00000 -0.00006 -0.00006 -2.91096 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.098718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707154 2.595514 2 9 0 -3.549901 -0.986231 1.770208 3 9 0 -6.992739 -0.953895 -1.394665 4 8 0 -0.814902 0.232465 -1.269227 5 7 0 -2.113588 2.018081 0.699659 6 7 0 1.554227 -1.055088 0.250581 7 7 0 -1.845288 2.724880 -0.422816 8 7 0 -3.653226 3.571445 0.626058 9 7 0 8.627933 0.999057 -1.668070 10 6 0 -1.513028 -0.224066 -0.137173 11 6 0 -0.879506 -1.583715 0.285858 12 6 0 -1.361775 0.816086 1.000578 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817897 -2.562569 -0.891193 15 6 0 0.487904 -1.412409 0.896635 16 6 0 -3.943214 -0.798703 0.489571 17 6 0 -3.470738 -0.253392 -1.767725 18 6 0 2.656778 -0.986637 1.076198 19 6 0 -5.286719 -0.979851 0.211897 20 6 0 -4.810258 -0.424946 -2.099526 21 6 0 -3.197477 2.528932 1.301359 22 6 0 2.414570 -1.304222 2.384051 23 6 0 -5.696310 -0.785226 -1.097845 24 6 0 3.951393 -0.574439 0.500173 25 6 0 -2.795502 3.643936 -0.420697 26 6 0 5.149793 -0.724840 1.208845 27 6 0 3.986523 -0.017623 -0.784002 28 6 0 6.354424 -0.319840 0.656981 29 6 0 5.185947 0.388860 -1.347077 30 6 0 6.375601 0.240364 -0.625624 31 6 0 7.621243 0.659739 -1.202521 32 1 0 -1.532493 -2.000851 1.057463 33 1 0 -0.306846 1.078873 1.099824 34 1 0 -1.726883 0.428191 1.950442 35 1 0 -0.157123 -2.177677 -1.668626 36 1 0 -1.813195 -2.713658 -1.315792 37 1 0 -0.436490 -3.528720 -0.552618 38 1 0 -1.008376 1.180235 -1.368705 39 1 0 -2.756870 0.021733 -2.534263 40 1 0 -5.984100 -1.260562 0.990682 41 1 0 -5.164526 -0.283318 -3.113206 42 1 0 -3.605900 2.119136 2.213715 43 1 0 3.099178 -1.311087 3.219128 44 1 0 -2.864374 4.390463 -1.198601 45 1 0 5.151000 -1.172928 2.196276 46 1 0 3.059615 0.093971 -1.333897 47 1 0 7.278040 -0.440975 1.211319 48 1 0 5.205144 0.821724 -2.340798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602043 4.266568 6.291967 0.000000 5 N 5.072416 3.497851 6.084813 2.958297 0.000000 6 N 2.560201 5.325987 8.704465 3.095220 4.806133 7 N 5.961626 4.635450 6.401103 2.826701 1.353329 8 N 7.156766 4.700230 5.976150 4.774618 2.188342 9 N 9.349086 12.808699 15.744655 9.482293 11.046485 10 C 3.851491 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113084 6.371220 2.391856 3.829769 12 C 3.662332 2.937443 6.370068 2.406595 1.449334 13 C 5.013324 2.370245 4.133392 2.419359 2.855176 14 C 3.921576 4.126953 6.400780 2.820485 5.019161 15 C 1.745602 4.153146 7.837110 3.015605 4.309852 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249063 3.613902 3.610313 2.745546 3.617932 18 C 2.534771 6.245359 9.960894 4.363461 5.650354 19 C 6.540179 2.333433 2.343548 4.864215 4.392524 20 C 7.397007 4.108330 2.353686 4.133334 4.590844 21 C 5.939800 3.563761 5.814004 4.190267 1.340830 22 C 1.715963 6.004401 10.143909 5.112469 5.863369 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619185 11.113434 5.147761 6.598860 25 C 7.097436 5.177608 6.301227 4.034961 2.088925 26 C 4.707195 8.721704 12.420620 6.529538 7.780719 27 C 4.968482 8.016226 11.036018 4.832357 6.599750 28 C 6.081089 9.988944 13.518803 7.444096 8.784926 29 C 6.286964 9.376747 12.252577 6.003392 7.754141 30 C 6.760402 10.283974 13.443593 7.219254 8.773995 31 C 8.191661 11.676506 14.704053 8.447222 10.011509 32 H 2.776254 2.367994 6.076457 3.303956 4.076458 33 H 3.337257 3.902751 7.419958 2.566502 2.075226 34 H 3.340751 2.314405 6.389769 3.352057 2.059550 35 H 4.386966 4.975547 6.949701 2.530015 5.200088 36 H 4.788832 3.939993 5.470892 3.111012 5.151857 37 H 3.828907 4.642531 7.093882 3.847498 5.928563 38 H 5.213382 4.583198 6.353565 0.972417 2.490303 39 H 6.455412 4.491476 4.493675 2.327222 3.854539 40 H 6.946826 2.570650 2.607926 5.835831 5.080851 41 H 8.349690 5.191227 2.597194 4.752422 5.398389 42 H 5.817880 3.137378 5.825342 4.845625 2.128279 43 H 2.453021 6.812866 11.102317 6.152065 6.678623 44 H 8.044416 6.180017 6.756034 4.636191 3.129739 45 H 4.441315 8.713327 12.665434 7.041081 8.074443 46 H 4.896156 7.381599 10.107004 3.877531 5.882141 47 H 6.782587 10.856057 14.515831 8.491310 9.721699 48 H 7.107835 9.839709 12.362699 6.143000 8.014954 6 7 8 9 10 6 N 0.000000 7 N 5.128189 0.000000 8 N 6.975913 2.255094 0.000000 9 N 7.611705 10.687258 12.755668 0.000000 10 C 3.201407 2.981320 4.423672 10.328542 0.000000 11 C 2.490733 4.472018 5.863867 10.043901 1.558509 12 C 3.544976 2.429676 3.603195 10.341636 1.548958 13 C 4.650863 3.361914 4.202159 11.775632 1.536027 14 C 3.033664 5.406664 6.925841 10.124842 2.553497 15 C 1.296961 4.929694 6.485442 8.868650 2.546496 16 C 5.508604 4.201116 4.381884 12.881037 2.574649 17 C 5.474172 3.649791 4.515848 12.163734 2.547977 18 C 1.379111 6.024201 7.797107 6.865033 4.409202 19 C 6.841470 5.096208 4.853259 14.179841 3.864428 20 C 6.813718 4.639376 4.973799 13.520315 3.842253 21 C 6.043842 2.199906 1.323091 12.288138 3.533517 22 C 2.313861 6.500658 7.980026 7.767281 4.790546 23 C 7.379795 5.254224 5.111420 14.446202 4.328699 24 C 2.457585 6.733418 8.662242 5.389545 5.512610 25 C 6.438291 1.321959 1.355227 11.791785 4.084919 26 C 3.735696 7.968314 9.812789 4.831762 6.815843 27 C 2.839500 6.454595 8.557771 4.833002 5.541306 28 C 4.873155 8.813147 10.737603 3.509159 7.908012 29 C 4.222190 7.466560 9.599640 3.510362 6.834897 30 C 5.068686 8.590516 10.641437 2.595248 7.917370 31 C 6.469993 9.720491 11.787085 1.159870 9.238560 32 H 3.327667 4.962015 5.977800 10.939024 2.141144 33 H 2.956112 2.719297 4.199479 9.354031 2.163951 34 H 3.981875 3.304716 3.917248 10.983703 2.197568 35 H 2.805758 5.332636 7.109199 9.341780 2.828502 36 H 4.067420 5.511454 6.830740 11.087178 2.770796 37 H 3.275201 6.411635 7.883464 10.193566 3.500324 38 H 3.766390 1.995258 4.085609 9.642660 1.934789 39 H 5.244088 3.549111 4.836480 11.459459 2.711753 40 H 7.577357 5.917050 5.377194 15.022861 4.726189 41 H 7.553300 5.225399 5.579008 13.927126 4.711021 42 H 6.368399 3.227688 2.152230 12.883691 3.923949 43 H 3.356289 7.348504 8.726859 7.732309 5.806790 44 H 7.160879 2.101082 2.149990 11.991462 4.924088 45 H 4.091013 8.426184 10.123687 5.633805 7.124225 46 H 2.469230 5.640019 7.810024 5.651285 4.737337 47 H 5.836282 9.794292 11.659100 3.490957 8.896537 48 H 4.854571 7.550447 9.738271 3.492778 7.147271 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845171 4.491897 17 C 3.563909 3.640743 1.394828 3.624661 4.910496 18 C 3.672389 4.405031 5.888325 4.292733 2.217553 19 C 4.449005 4.387778 2.448857 4.867461 5.831144 20 C 4.741689 4.800295 2.438388 4.687051 6.166245 21 C 4.828882 2.528658 3.455458 6.032667 5.411100 22 C 3.915542 4.546481 6.180028 4.770692 2.436423 23 C 5.074822 5.075014 2.792775 5.196207 6.528078 24 C 4.939854 5.514864 7.018392 5.351139 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159709 6.694650 8.324099 6.587923 4.722651 27 C 5.222593 5.699482 7.004512 5.437893 4.124355 28 C 7.352881 7.806927 9.420978 7.672604 5.972202 29 C 6.583863 6.968979 8.272482 6.705588 5.509122 30 C 7.536222 7.927356 9.399579 7.724854 6.301897 31 C 8.916899 9.250551 10.701069 9.038764 7.719117 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181557 2.622860 34 H 2.745297 1.089040 2.864446 4.224428 3.066528 35 H 2.166711 4.187893 3.544129 1.090488 2.753590 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423014 2.715577 3.777946 3.753987 39 H 3.749006 3.882317 2.129819 3.624626 4.935218 40 H 5.163147 5.067391 3.424257 5.650339 6.474468 41 H 5.621927 5.709012 3.422469 5.387533 7.021654 42 H 4.986077 2.864566 3.751038 6.271505 5.564686 43 H 4.950588 5.417280 7.179494 5.814157 3.496140 44 H 6.467930 4.457618 4.880126 7.254462 7.021474 45 H 6.339199 6.913906 8.605729 6.862310 4.846739 46 H 4.577653 5.051723 6.142382 4.721047 3.722653 47 H 8.289022 8.733328 10.412796 8.629363 6.866488 48 H 7.050420 7.368124 8.507798 7.059165 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.794998 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151539 6.832439 4.226514 4.784608 22 C 6.653272 7.278622 1.367481 8.008328 8.548317 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897799 7.767526 1.475717 9.251496 9.140422 25 C 4.677913 4.178468 7.308232 5.290155 4.840817 26 C 9.121709 9.132129 2.510230 10.487121 10.499422 27 C 8.069251 7.525559 2.483456 9.376071 8.903924 28 C 10.310125 10.120150 3.780601 11.668330 11.500413 29 C 9.387501 8.690664 3.763104 10.676166 10.057464 30 C 10.430784 9.924645 4.269821 11.755853 11.302144 31 C 11.778238 11.143846 5.705175 13.088327 12.510930 32 H 2.753042 3.846049 4.310333 3.981411 4.815993 33 H 4.137737 4.473028 3.612472 5.461308 5.725210 34 H 2.924301 4.162974 4.688552 4.204469 5.161132 35 H 4.570981 3.833111 4.107393 5.593202 4.990932 36 H 3.385760 3.000766 5.355826 4.171965 3.851600 37 H 4.564676 4.627193 4.322446 5.532263 5.581772 38 H 3.997832 2.877105 4.909810 5.046632 4.191063 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645641 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405912 4.636703 7.082436 4.054152 5.150425 43 H 7.570225 8.315721 2.212043 8.914955 9.572486 44 H 5.562487 4.717730 8.035610 6.057849 5.271271 45 H 9.260541 9.533793 2.740515 10.626430 10.873823 46 H 7.291194 6.553959 2.671806 8.555926 7.924037 47 H 11.250131 11.155542 4.655327 12.615958 12.533511 48 H 9.712323 8.761005 4.630357 10.947196 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794162 8.841908 0.000000 24 C 7.834485 2.538386 9.781425 0.000000 25 C 2.090524 7.713348 5.337667 8.010199 0.000000 26 C 8.959492 3.032859 11.088841 1.400356 9.212454 27 C 7.902122 3.763368 9.718280 1.400137 7.715884 28 C 9.988470 4.412961 12.186722 2.421563 10.029659 29 C 9.048531 4.946552 10.948247 2.421653 8.669327 30 C 10.029687 5.208997 12.124597 2.794299 9.784448 31 C 11.260905 6.620429 13.396122 4.229676 10.863943 32 H 4.832245 4.221900 4.843601 5.693701 5.970240 33 H 3.240221 3.838553 6.111541 4.607128 3.883934 34 H 2.645197 4.510089 5.149834 5.945701 4.135850 35 H 6.341666 4.878598 5.739974 4.914668 6.512262 36 H 6.020836 5.792180 4.341075 6.411276 6.495007 37 H 6.910530 4.658429 5.957326 5.393484 7.551777 38 H 3.706803 5.654402 5.090494 5.583090 3.187846 39 H 4.603496 7.258909 3.369686 7.386746 4.193925 40 H 4.714027 8.513580 2.161183 9.971228 6.017744 41 H 5.591638 9.418322 2.143918 9.810262 5.318384 42 H 1.080340 6.927803 4.875609 8.203917 3.149902 43 H 7.620462 1.079855 9.811900 2.943066 8.517501 44 H 3.134654 8.551730 5.900658 8.601788 1.080361 45 H 9.176148 2.746005 11.343089 2.161946 9.653891 46 H 7.212822 4.024197 8.803120 2.146125 6.907864 47 H 10.888752 5.076794 13.182735 3.404427 10.992098 48 H 9.315788 5.884824 11.089135 3.404744 8.698391 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146847 8.074010 7.525289 8.390100 33 H 5.748058 4.814990 6.820926 6.052621 6.952364 34 H 7.011997 6.349720 8.218279 7.659138 8.504213 35 H 6.209181 4.755858 7.159626 5.936237 7.043526 36 H 7.668923 6.417798 8.736830 7.656016 8.732637 37 H 6.493924 5.651937 7.607664 6.898580 7.785622 38 H 6.942342 5.169696 7.782317 6.244708 7.480551 39 H 8.779723 6.966944 9.660041 8.039436 9.332348 40 H 11.148908 10.203319 12.378832 11.530640 12.554976 41 H 11.191972 9.446559 12.120308 10.521565 11.816803 42 H 9.260675 8.437827 10.372081 9.642078 10.546183 43 H 2.930861 4.299475 4.259553 5.300439 5.284323 44 H 9.807598 8.157077 10.517432 8.991248 10.145381 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266261 3.314921 0.000000 34 H 9.868244 2.595274 1.778606 0.000000 35 H 8.292837 3.058508 4.276897 4.727827 0.000000 36 H 10.020042 2.493837 4.742106 4.532874 1.776047 37 H 9.104538 2.475473 4.896660 4.856703 1.774496 38 H 8.646898 4.034885 2.568279 3.478298 3.477090 39 H 10.482643 4.300051 4.508520 4.619379 3.513605 40 H 13.914131 4.513235 6.141341 4.679415 6.470447 41 H 12.962097 5.791033 6.572841 6.161507 5.545223 42 H 11.825787 4.755021 3.634096 2.541518 6.740121 43 H 6.624516 5.157611 4.669513 5.284459 5.936717 44 H 11.129532 6.907432 4.773922 5.187480 7.119733 45 H 4.583949 6.830185 6.005072 7.066065 6.642526 46 H 4.598456 5.585189 4.269203 5.814563 3.952193 47 H 2.675067 8.948876 7.736464 9.076915 8.160384 48 H 2.675714 8.056727 6.502772 8.162267 6.180786 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139675 4.681538 2.399559 0.000000 40 H 4.982746 6.188884 6.023456 4.948185 0.000000 41 H 4.513166 6.280411 4.739078 2.495003 4.297511 42 H 6.247168 7.042445 4.523538 5.259586 4.309756 43 H 6.831113 5.625381 6.642808 8.316923 9.352778 44 H 7.182426 8.308151 3.712038 4.569611 6.816137 45 H 7.950376 6.657794 7.495623 9.291911 11.200517 46 H 5.623823 5.094805 4.210668 5.939494 9.435423 47 H 9.705768 8.494682 8.828903 10.721143 13.289272 48 H 7.925064 7.345202 6.299311 8.004441 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047908 0.000000 43 H 10.461528 7.598378 0.000000 44 H 5.549833 4.165655 9.358843 0.000000 45 H 11.635810 9.355280 2.296799 10.330669 0.000000 46 H 8.422873 7.817667 4.765059 7.319275 4.294304 47 H 13.173603 11.225824 4.717127 11.489955 2.455646 48 H 10.456949 10.003067 6.316388 8.897057 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196456248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775126424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3320. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3472 810. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000438 -0.000002997 -0.000001972 2 9 0.000000298 -0.000002001 -0.000000457 3 9 -0.000000252 0.000001663 0.000000243 4 8 -0.000000252 0.000001406 0.000000461 5 7 0.000000148 -0.000000816 0.000002797 6 7 0.000000162 -0.000000263 -0.000001377 7 7 -0.000000025 0.000000520 0.000003601 8 7 0.000000136 -0.000000699 0.000004797 9 7 -0.000000224 0.000001762 -0.000000294 10 6 -0.000000043 0.000000160 0.000000097 11 6 0.000000005 -0.000000404 -0.000001532 12 6 0.000000161 -0.000001103 0.000001327 13 6 -0.000000088 0.000000551 0.000000129 14 6 -0.000000194 0.000001024 -0.000002669 15 6 0.000000030 -0.000001122 -0.000001563 16 6 0.000000107 -0.000000500 -0.000000096 17 6 -0.000000259 0.000002030 0.000000487 18 6 0.000000232 -0.000001380 -0.000001474 19 6 0.000000113 -0.000000202 -0.000000016 20 6 -0.000000334 0.000002462 0.000000437 21 6 0.000000277 -0.000001505 0.000003576 22 6 0.000000410 -0.000002708 -0.000001881 23 6 -0.000000269 0.000001308 0.000000184 24 6 0.000000052 -0.000000645 -0.000001249 25 6 0.000000002 0.000000506 0.000004728 26 6 0.000000174 -0.000001488 -0.000001621 27 6 -0.000000123 0.000000799 -0.000000581 28 6 0.000000159 -0.000000892 -0.000001322 29 6 -0.000000336 0.000001444 -0.000000408 30 6 -0.000000090 0.000000584 -0.000000729 31 6 -0.000000205 0.000001232 -0.000000474 32 1 0.000000157 -0.000001214 -0.000001934 33 1 0.000000235 -0.000001292 0.000001409 34 1 0.000000338 -0.000002214 0.000000888 35 1 -0.000000309 0.000001886 -0.000002376 36 1 -0.000000260 0.000001508 -0.000002677 37 1 -0.000000145 0.000000612 -0.000003846 38 1 -0.000000246 0.000001544 0.000001585 39 1 -0.000000411 0.000002928 0.000000608 40 1 0.000000143 -0.000001077 -0.000000285 41 1 -0.000000547 0.000003607 0.000000674 42 1 0.000000432 -0.000002525 0.000003164 43 1 0.000000543 -0.000003750 -0.000001955 44 1 -0.000000124 0.000001385 0.000005629 45 1 0.000000376 -0.000002643 -0.000002159 46 1 -0.000000211 0.000001473 -0.000000309 47 1 0.000000209 -0.000001547 -0.000001695 48 1 -0.000000391 0.000002593 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000035 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= 6.41D-11 DEPred=-2.10D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.38785132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18377 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 -0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35949 -0.00000 0.00000 0.00000 0.00000 1.35950 D8 3.03700 -0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00001 -0.00001 -1.02913 D11 1.05639 -0.00000 0.00000 -0.00001 -0.00001 1.05638 D12 3.12031 -0.00000 0.00000 -0.00001 -0.00001 3.12031 D13 1.97102 -0.00000 0.00000 -0.00001 -0.00001 1.97101 D14 -2.22666 -0.00000 0.00000 -0.00001 -0.00001 -2.22666 D15 -0.16273 -0.00000 0.00000 -0.00001 -0.00001 -0.16274 D16 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02845 D19 0.11916 0.00000 0.00000 0.00000 0.00000 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91639 D31 1.25403 0.00000 0.00000 -0.00000 -0.00000 1.25403 D32 -2.98332 0.00000 0.00000 -0.00000 -0.00000 -2.98332 D33 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D34 -0.81661 -0.00000 0.00000 -0.00000 -0.00000 -0.81662 D35 1.22923 -0.00000 0.00000 -0.00000 -0.00000 1.22922 D36 1.17953 -0.00000 0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 -0.00000 -0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 -0.00000 -0.00000 -0.88740 D39 1.23226 -0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 -0.00000 -0.00000 -0.85181 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95878 D42 -2.99638 0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 0.00000 0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20564 -0.00000 0.00000 -0.00000 -0.00000 1.20563 D48 -3.06736 -0.00000 0.00000 -0.00000 -0.00000 -3.06736 D49 0.06872 -0.00000 0.00000 -0.00000 -0.00000 0.06872 D50 1.15333 0.00000 0.00000 -0.00000 -0.00000 1.15333 D51 -1.99377 0.00000 0.00000 -0.00000 -0.00000 -1.99377 D52 -0.96529 0.00000 0.00000 -0.00000 -0.00000 -0.96530 D53 2.17079 0.00000 0.00000 -0.00000 -0.00000 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98364 0.00000 0.00000 0.00000 0.00000 -0.98364 D56 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 D64 -1.22045 0.00000 0.00000 0.00000 0.00000 -1.22045 D65 -2.17188 0.00000 0.00000 0.00000 0.00000 -2.17188 D66 0.96046 -0.00000 0.00000 0.00000 0.00000 0.96046 D67 -0.10447 0.00000 0.00000 0.00000 0.00000 -0.10447 D68 3.02787 -0.00000 0.00000 0.00000 0.00000 3.02787 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 0.00000 -0.00000 -0.00000 0.01549 D75 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92757 0.00000 0.00000 0.00004 0.00004 -2.92753 D90 0.21570 0.00000 0.00000 0.00004 0.00004 0.21574 D91 0.22895 0.00000 0.00000 0.00004 0.00004 0.22899 D92 -2.91096 0.00000 0.00000 0.00004 0.00004 -2.91092 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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=-1.065831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707142 2.595521 2 9 0 -3.549901 -0.986231 1.770210 3 9 0 -6.992736 -0.953907 -1.394666 4 8 0 -0.814903 0.232463 -1.269226 5 7 0 -2.113592 2.018085 0.699652 6 7 0 1.554228 -1.055083 0.250586 7 7 0 -1.845284 2.724883 -0.422821 8 7 0 -3.653235 3.571443 0.626035 9 7 0 8.627935 0.999050 -1.668073 10 6 0 -1.513029 -0.224065 -0.137170 11 6 0 -0.879505 -1.583711 0.285867 12 6 0 -1.361779 0.816092 1.000577 13 6 0 -2.998514 -0.432737 -0.467574 14 6 0 -0.817896 -2.562570 -0.891181 15 6 0 0.487905 -1.412402 0.896641 16 6 0 -3.943214 -0.798705 0.489573 17 6 0 -3.470737 -0.253397 -1.767723 18 6 0 2.656780 -0.986631 1.076201 19 6 0 -5.286718 -0.979857 0.211898 20 6 0 -4.810256 -0.424954 -2.099525 21 6 0 -3.197488 2.528932 1.301341 22 6 0 2.414573 -1.304212 2.384056 23 6 0 -5.696308 -0.785234 -1.097845 24 6 0 3.951395 -0.574437 0.500174 25 6 0 -2.795502 3.643936 -0.420712 26 6 0 5.149800 -0.724883 1.208827 27 6 0 3.986518 -0.017578 -0.783983 28 6 0 6.354432 -0.319885 0.656962 29 6 0 5.185942 0.388904 -1.347058 30 6 0 6.375602 0.240362 -0.625625 31 6 0 7.621244 0.659734 -1.202524 32 1 0 -1.532492 -2.000845 1.057473 33 1 0 -0.306851 1.078879 1.099827 34 1 0 -1.726890 0.428200 1.950441 35 1 0 -0.157122 -2.177681 -1.668615 36 1 0 -1.813193 -2.713661 -1.315778 37 1 0 -0.436489 -3.528720 -0.552601 38 1 0 -1.008375 1.180233 -1.368707 39 1 0 -2.756868 0.021730 -2.534261 40 1 0 -5.984098 -1.260568 0.990683 41 1 0 -5.164524 -0.283328 -3.113206 42 1 0 -3.605918 2.119136 2.213693 43 1 0 3.099182 -1.311073 3.219131 44 1 0 -2.864369 4.390462 -1.198618 45 1 0 5.151010 -1.173007 2.196241 46 1 0 3.059605 0.094051 -1.333862 47 1 0 7.278053 -0.441057 1.211283 48 1 0 5.205134 0.821801 -2.340765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602044 4.266568 6.291966 0.000000 5 N 5.072419 3.497856 6.084813 2.958297 0.000000 6 N 2.560201 5.325986 8.704463 3.095220 4.806134 7 N 5.961626 4.635458 6.401113 2.826702 1.353329 8 N 7.156772 4.700234 5.976143 4.774613 2.188342 9 N 9.349085 12.808701 15.744655 9.482296 11.046491 10 C 3.851492 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371219 2.391856 3.829769 12 C 3.662335 2.937444 6.370068 2.406596 1.449334 13 C 5.013326 2.370245 4.133392 2.419358 2.855176 14 C 3.921575 4.126948 6.400777 2.820485 5.019161 15 C 1.745602 4.153146 7.837110 3.015604 4.309853 16 C 5.232679 1.352736 3.588040 3.734034 3.365406 17 C 6.249065 3.613902 3.610313 2.745544 3.617929 18 C 2.534771 6.245361 9.960894 4.363462 5.650359 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397009 4.108330 2.353686 4.133333 4.590842 21 C 5.939808 3.563763 5.813994 4.190262 1.340830 22 C 1.715963 6.004404 10.143910 5.112471 5.863374 23 C 7.495024 3.587925 1.340626 4.989308 4.891365 24 C 3.982236 7.619186 11.113434 5.147762 6.598865 25 C 7.097438 5.177616 6.301232 4.034959 2.088925 26 C 4.707195 8.721711 12.420620 6.529543 7.780745 27 C 4.968480 8.016221 11.036017 4.832352 6.599730 28 C 6.081088 9.988951 13.518803 7.444101 8.784950 29 C 6.286962 9.376743 12.252576 6.003389 7.754125 30 C 6.760401 10.283976 13.443592 7.219256 8.774000 31 C 8.191659 11.676508 14.704053 8.447224 10.011515 32 H 2.776254 2.367990 6.076457 3.303956 4.076458 33 H 3.337258 3.902751 7.419958 2.566505 2.075226 34 H 3.340758 2.314405 6.389765 3.352058 2.059550 35 H 4.386965 4.975542 6.949697 2.530016 5.200088 36 H 4.788832 3.939987 5.470888 3.111012 5.151856 37 H 3.828905 4.642525 7.093878 3.847498 5.928563 38 H 5.213382 4.583200 6.353566 0.972417 2.490303 39 H 6.455413 4.491476 4.493676 2.327220 3.854534 40 H 6.946828 2.570650 2.607926 5.835830 5.080855 41 H 8.349691 5.191227 2.597194 4.752421 5.398386 42 H 5.817890 3.137375 5.825323 4.845620 2.128279 43 H 2.453022 6.812870 11.102320 6.152066 6.678629 44 H 8.044417 6.180026 6.756044 4.636189 3.129739 45 H 4.441316 8.713337 12.665433 7.041089 8.074484 46 H 4.896153 7.381588 10.107001 3.877518 5.882096 47 H 6.782588 10.856067 14.515833 8.491318 9.721735 48 H 7.107832 9.839702 12.362697 6.142993 8.014922 6 7 8 9 10 6 N 0.000000 7 N 5.128187 0.000000 8 N 6.975914 2.255094 0.000000 9 N 7.611705 10.687258 12.755677 0.000000 10 C 3.201407 2.981323 4.423668 10.328544 0.000000 11 C 2.490733 4.472019 5.863864 10.043902 1.558509 12 C 3.544979 2.429676 3.603195 10.341642 1.548958 13 C 4.650863 3.361920 4.202154 11.775633 1.536026 14 C 3.033664 5.406667 6.925836 10.124842 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546497 16 C 5.508603 4.201124 4.381883 12.881038 2.574649 17 C 5.474171 3.649796 4.515836 12.163734 2.547977 18 C 1.379111 6.024200 7.797113 6.865033 4.409204 19 C 6.841469 5.096218 4.853257 14.179843 3.864428 20 C 6.813717 4.639382 4.973787 13.520315 3.842252 21 C 6.043845 2.199907 1.323092 12.288149 3.533513 22 C 2.313861 6.500658 7.980034 7.767280 4.790548 23 C 7.379794 5.254233 5.111413 14.446203 4.328699 24 C 2.457585 6.733418 8.662248 5.389545 5.512612 25 C 6.438289 1.321959 1.355227 11.791787 4.084919 26 C 3.735692 7.968335 9.812822 4.831762 6.815850 27 C 2.839504 6.454568 8.557748 4.833002 5.541301 28 C 4.873152 8.813165 10.737634 3.509159 7.908018 29 C 4.222193 7.466535 9.599620 3.510363 6.834894 30 C 5.068685 8.590515 10.641444 2.595248 7.917372 31 C 6.469993 9.720491 11.787093 1.159870 9.238562 32 H 3.327668 4.962017 5.977799 10.939024 2.141144 33 H 2.956116 2.719294 4.199481 9.354039 2.163952 34 H 3.981880 3.304716 3.917248 10.983711 2.197568 35 H 2.805758 5.332638 7.109195 9.341780 2.828502 36 H 4.067420 5.511458 6.830734 11.087178 2.770796 37 H 3.275201 6.411637 7.883460 10.193565 3.500324 38 H 3.766388 1.995260 4.085605 9.642662 1.934789 39 H 5.244087 3.549113 4.836466 11.459459 2.711752 40 H 7.577357 5.917060 5.377195 15.022862 4.726188 41 H 7.553299 5.225405 5.578993 13.927126 4.711021 42 H 6.368404 3.227688 2.152230 12.883706 3.923944 43 H 3.356289 7.348504 8.726869 7.732305 5.806792 44 H 7.160876 2.101082 2.149991 11.991460 4.924088 45 H 4.091005 8.426219 10.123739 5.633805 7.124234 46 H 2.469239 5.639965 7.809972 5.651285 4.737325 47 H 5.836278 9.794322 11.659148 3.490957 8.896546 48 H 4.854576 7.550405 9.738230 3.492779 7.147263 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845167 4.491897 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405036 5.888326 4.292731 2.217553 19 C 4.449004 4.387777 2.448857 4.867457 5.831144 20 C 4.741689 4.800294 2.438388 4.687050 6.166245 21 C 4.828879 2.528658 3.455450 6.032662 5.411101 22 C 3.915542 4.546486 6.180030 4.770691 2.436423 23 C 5.074822 5.075013 2.792774 5.196204 6.528078 24 C 4.939854 5.514869 7.018393 5.351137 3.585405 25 C 5.612361 3.474526 4.081994 6.530925 6.171121 26 C 6.159704 6.694672 8.324103 6.587907 4.722648 27 C 5.222598 5.699468 7.004509 5.437910 4.124357 28 C 7.352877 7.806947 9.420982 7.672591 5.972200 29 C 6.583867 6.968969 8.272479 6.705601 5.509124 30 C 7.536222 7.927362 9.399579 7.724853 6.301897 31 C 8.916899 9.250557 10.701070 9.038764 7.719117 32 H 1.093512 2.822678 2.633239 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089040 2.864444 4.224428 3.066533 35 H 2.166711 4.187895 3.544127 1.090488 2.753589 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715578 3.777947 3.753986 39 H 3.749007 3.882314 2.129819 3.624629 4.935218 40 H 5.163145 5.067391 3.424257 5.650334 6.474467 41 H 5.621928 5.709011 3.422468 5.387534 7.021655 42 H 4.986073 2.864566 3.751025 6.271498 5.564690 43 H 4.950588 5.417286 7.179496 5.814156 3.496140 44 H 6.467930 4.457618 4.880130 7.254462 7.021472 45 H 6.339190 6.913939 8.605734 6.862281 4.846733 46 H 4.577662 5.051691 6.142374 4.721081 3.722658 47 H 8.289017 8.733356 10.412802 8.629342 6.866485 48 H 7.050427 7.368103 8.507793 7.059189 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505459 4.151526 6.832447 4.226508 4.784595 22 C 6.653274 7.278623 1.367481 8.008331 8.548318 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251497 9.140421 25 C 4.677918 4.178466 7.308233 5.290162 4.840817 26 C 9.121714 9.132130 2.510229 10.487124 10.499422 27 C 8.069247 7.525557 2.483456 9.376068 8.903923 28 C 10.310130 10.120151 3.780601 11.668333 11.500413 29 C 9.387498 8.690662 3.763104 10.676163 10.057462 30 C 10.430785 9.924645 4.269820 11.755853 11.302144 31 C 11.778239 11.143846 5.705175 13.088328 12.510930 32 H 2.753040 3.846050 4.310333 3.981410 4.815995 33 H 4.137737 4.473028 3.612478 5.461308 5.725209 34 H 2.924299 4.162970 4.688560 4.204466 5.161128 35 H 4.570978 3.833111 4.107391 5.593198 4.990931 36 H 3.385755 3.000768 5.355825 4.171959 3.851600 37 H 4.564671 4.627194 4.322444 5.532258 5.581772 38 H 3.997834 2.877105 4.909810 5.046634 4.191064 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405900 4.636686 7.082448 4.054137 5.150405 43 H 7.570228 8.315722 2.212042 8.914958 9.572488 44 H 5.562495 4.717731 8.035609 6.057859 5.271275 45 H 9.260547 9.533794 2.740513 10.626434 10.873823 46 H 7.291186 6.553955 2.671806 8.555919 7.924034 47 H 11.250138 11.155545 4.655327 12.615964 12.533512 48 H 9.712318 8.761003 4.630356 10.947192 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 4.794152 8.841909 0.000000 24 C 7.834494 2.538385 9.781424 0.000000 25 C 2.090525 7.713350 5.337671 8.010200 0.000000 26 C 8.959525 3.032862 11.088843 1.400356 9.212480 27 C 7.902103 3.763363 9.718278 1.400137 7.715856 28 C 9.988502 4.412962 12.186723 2.421563 10.029683 29 C 9.048516 4.946548 10.948245 2.421653 8.669302 30 C 10.029697 5.208995 12.124597 2.794298 9.784450 31 C 11.260916 6.620427 13.396122 4.229675 10.863945 32 H 4.832242 4.221900 4.843601 5.693701 5.970241 33 H 3.240223 3.838557 6.111540 4.607135 3.883933 34 H 2.645197 4.510098 5.149830 5.945710 4.135850 35 H 6.341662 4.878596 5.739971 4.914667 6.512260 36 H 6.020828 5.792178 4.341072 6.411275 6.495007 37 H 6.910526 4.658427 5.957323 5.393482 7.551776 38 H 3.706800 5.654403 5.090495 5.583090 3.187844 39 H 4.603482 7.258910 3.369687 7.386745 4.193919 40 H 4.714024 8.513582 2.161184 9.971228 6.017753 41 H 5.591624 9.418323 2.143918 9.810261 5.318382 42 H 1.080340 6.927817 4.875590 8.203929 3.149902 43 H 7.620474 1.079855 9.811903 2.943064 8.517504 44 H 3.134654 8.551730 5.900666 8.601787 1.080361 45 H 9.176199 2.746011 11.343090 2.161945 9.653934 46 H 7.212777 4.024191 8.803116 2.146125 6.907807 47 H 10.888797 5.076797 13.182737 3.404427 10.992137 48 H 9.315755 5.884819 11.089132 3.404744 8.698346 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804705 6.146851 8.074007 7.525292 8.390100 33 H 5.748084 4.814974 6.820950 6.052610 6.952372 34 H 7.012022 6.349710 8.218301 7.659131 8.504221 35 H 6.209163 4.755877 7.159612 5.936252 7.043525 36 H 7.668908 6.417813 8.736817 7.656030 8.732636 37 H 6.493901 5.651959 7.607645 6.898599 7.785621 38 H 6.942353 5.169682 7.782327 6.244697 7.480552 39 H 8.779723 6.966942 9.660041 8.039434 9.332348 40 H 11.148912 10.203316 12.378836 11.530638 12.554977 41 H 11.191971 9.446558 12.120307 10.521564 11.816802 42 H 9.260713 8.437813 10.372117 9.642067 10.546197 43 H 2.930866 4.299467 4.259555 5.300432 5.284319 44 H 9.807621 8.157045 10.517453 8.991218 10.145379 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796793 0.000000 33 H 8.266268 3.314919 0.000000 34 H 9.868252 2.595273 1.778606 0.000000 35 H 8.292837 3.058508 4.276900 4.727828 0.000000 36 H 10.020042 2.493837 4.742107 4.532872 1.776047 37 H 9.104537 2.475472 4.896661 4.856704 1.774497 38 H 8.646900 4.034885 2.568281 3.478299 3.477091 39 H 10.482643 4.300053 4.508519 4.619375 3.513607 40 H 13.914132 4.513233 6.141341 4.679413 6.470442 41 H 12.962096 5.791035 6.572841 6.161503 5.545223 42 H 11.825801 4.755017 3.634099 2.541518 6.740115 43 H 6.624512 5.157611 4.669517 5.284469 5.936715 44 H 11.129529 6.907433 4.773921 5.187480 7.119732 45 H 4.583950 6.830176 6.005112 7.066102 6.642496 46 H 4.598456 5.585197 4.269163 5.814536 3.952234 47 H 2.675066 8.948871 7.736497 9.076946 8.160361 48 H 2.675715 8.056733 6.502748 8.162250 6.180814 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139679 4.681541 2.399557 0.000000 40 H 4.982739 6.188878 6.023459 4.948185 0.000000 41 H 4.513168 6.280413 4.739077 2.495003 4.297512 42 H 6.247156 7.042439 4.523534 5.259569 4.309745 43 H 6.831112 5.625379 6.642808 8.316923 9.352781 44 H 7.182427 8.308151 3.712036 4.569608 6.816150 45 H 7.950348 6.657752 7.495640 9.291910 11.200522 46 H 5.623854 5.094851 4.210637 5.939491 9.435416 47 H 9.705747 8.494651 8.828919 10.721143 13.289278 48 H 7.925087 7.345234 6.299291 8.004439 11.858909 41 42 43 44 45 41 H 0.000000 42 H 6.047887 0.000000 43 H 10.461529 7.598395 0.000000 44 H 5.549835 4.165655 9.358843 0.000000 45 H 11.635807 9.355336 2.296816 10.330709 0.000000 46 H 8.422872 7.817628 4.765048 7.319214 4.294303 47 H 13.173602 11.225874 4.717133 11.489991 2.455647 48 H 10.456949 10.003040 6.316378 8.897006 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196049361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774719384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2552 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2552 210. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000490 -0.000003004 -0.000001959 2 9 0.000000320 -0.000002011 -0.000000313 3 9 -0.000000194 0.000001675 0.000000260 4 8 -0.000000145 0.000001459 0.000000632 5 7 0.000000156 -0.000000828 0.000002752 6 7 -0.000000129 -0.000000416 -0.000001459 7 7 -0.000000062 0.000000454 0.000003529 8 7 0.000000189 -0.000000724 0.000004934 9 7 -0.000000214 0.000001778 -0.000000291 10 6 -0.000000046 0.000000172 0.000000075 11 6 0.000000026 -0.000000299 -0.000001612 12 6 0.000000234 -0.000001203 0.000001266 13 6 -0.000000033 0.000000571 0.000000126 14 6 -0.000000180 0.000001003 -0.000002700 15 6 0.000000301 -0.000000991 -0.000001619 16 6 -0.000000003 -0.000000542 -0.000000179 17 6 -0.000000337 0.000002040 0.000000387 18 6 0.000000045 -0.000001263 -0.000001494 19 6 0.000000016 -0.000000195 -0.000000093 20 6 -0.000000383 0.000002438 0.000000501 21 6 0.000000251 -0.000001398 0.000003560 22 6 0.000000359 -0.000002881 -0.000001663 23 6 -0.000000237 0.000001326 0.000000162 24 6 0.000000170 -0.000000652 -0.000001193 25 6 0.000000011 0.000000504 0.000004703 26 6 0.000000355 -0.000001486 -0.000001572 27 6 -0.000000120 0.000000857 -0.000000775 28 6 0.000000076 -0.000000704 -0.000001639 29 6 0.000000130 0.000001370 -0.000000255 30 6 0.000000064 0.000000664 -0.000000837 31 6 -0.000000671 0.000001060 -0.000000262 32 1 0.000000152 -0.000001212 -0.000001894 33 1 0.000000214 -0.000001275 0.000001386 34 1 0.000000365 -0.000002246 0.000000905 35 1 -0.000000327 0.000001879 -0.000002350 36 1 -0.000000259 0.000001500 -0.000002681 37 1 -0.000000140 0.000000612 -0.000003860 38 1 -0.000000227 0.000001533 0.000001665 39 1 -0.000000483 0.000002889 0.000000615 40 1 0.000000160 -0.000001067 -0.000000293 41 1 -0.000000539 0.000003610 0.000000696 42 1 0.000000456 -0.000002492 0.000003127 43 1 0.000000556 -0.000003754 -0.000001942 44 1 -0.000000158 0.000001400 0.000005615 45 1 0.000000343 -0.000002556 -0.000002102 46 1 -0.000000281 0.000001378 -0.000000366 47 1 0.000000159 -0.000001462 -0.000001632 48 1 -0.000000428 0.000002488 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000093 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= -6.23D-11 DEPred=-1.07D-11 R= 5.85D+00 Trust test= 5.85D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.03839623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23219 0.76781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 -0.00000 0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 0.00000 -0.00000 0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 -0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 -0.00000 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3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 -0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.640427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707148 2.595516 2 9 0 -3.549901 -0.986232 1.770208 3 9 0 -6.992737 -0.953899 -1.394667 4 8 0 -0.814903 0.232466 -1.269226 5 7 0 -2.113591 2.018082 0.699659 6 7 0 1.554228 -1.055086 0.250582 7 7 0 -1.845288 2.724882 -0.422814 8 7 0 -3.653232 3.571443 0.626054 9 7 0 8.627935 0.999050 -1.668073 10 6 0 -1.513028 -0.224065 -0.137171 11 6 0 -0.879505 -1.583713 0.285860 12 6 0 -1.361777 0.816088 1.000579 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817895 -2.562567 -0.891191 15 6 0 0.487904 -1.412406 0.896636 16 6 0 -3.943214 -0.798704 0.489571 17 6 0 -3.470737 -0.253393 -1.767724 18 6 0 2.656779 -0.986634 1.076199 19 6 0 -5.286719 -0.979854 0.211896 20 6 0 -4.810256 -0.424948 -2.099526 21 6 0 -3.197483 2.528930 1.301356 22 6 0 2.414571 -1.304216 2.384053 23 6 0 -5.696309 -0.785228 -1.097846 24 6 0 3.951394 -0.574438 0.500173 25 6 0 -2.795504 3.643936 -0.420698 26 6 0 5.149795 -0.724849 1.208841 27 6 0 3.986523 -0.017615 -0.783999 28 6 0 6.354426 -0.319851 0.656976 29 6 0 5.185947 0.388868 -1.347074 30 6 0 6.375602 0.240361 -0.625625 31 6 0 7.621244 0.659733 -1.202524 32 1 0 -1.532492 -2.000849 1.057465 33 1 0 -0.306849 1.078875 1.099827 34 1 0 -1.726886 0.428193 1.950442 35 1 0 -0.157122 -2.177676 -1.668623 36 1 0 -1.813193 -2.713657 -1.315789 37 1 0 -0.436489 -3.528718 -0.552614 38 1 0 -1.008377 1.180236 -1.368705 39 1 0 -2.756868 0.021734 -2.534262 40 1 0 -5.984099 -1.260565 0.990681 41 1 0 -5.164524 -0.283320 -3.113207 42 1 0 -3.605908 2.119133 2.213710 43 1 0 3.099179 -1.311079 3.219130 44 1 0 -2.864374 4.390464 -1.198602 45 1 0 5.151002 -1.172944 2.196269 46 1 0 3.059614 0.093988 -1.333890 47 1 0 7.278044 -0.440994 1.211310 48 1 0 5.205143 0.821737 -2.340793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602042 4.266568 6.291966 0.000000 5 N 5.072415 3.497852 6.084812 2.958298 0.000000 6 N 2.560201 5.325987 8.704464 3.095221 4.806135 7 N 5.961624 4.635452 6.401106 2.826702 1.353329 8 N 7.156766 4.700230 5.976147 4.774616 2.188342 9 N 9.349086 12.808701 15.744655 9.482295 11.046491 10 C 3.851490 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662331 2.937443 6.370068 2.406595 1.449334 13 C 5.013324 2.370245 4.133392 2.419358 2.855176 14 C 3.921576 4.126952 6.400779 2.820485 5.019161 15 C 1.745602 4.153147 7.837110 3.015605 4.309852 16 C 5.232678 1.352736 3.588040 3.734034 3.365403 17 C 6.249063 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245360 9.960894 4.363462 5.650357 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397007 4.108330 2.353686 4.133333 4.590843 21 C 5.939800 3.563760 5.814000 4.190266 1.340830 22 C 1.715963 6.004403 10.143909 5.112469 5.863369 23 C 7.495022 3.587925 1.340626 4.989308 4.891364 24 C 3.982236 7.619186 11.113434 5.147762 6.598864 25 C 7.097434 5.177610 6.301228 4.034961 2.088925 26 C 4.707195 8.721707 12.420620 6.529540 7.780727 27 C 4.968481 8.016226 11.036018 4.832357 6.599749 28 C 6.081089 9.988947 13.518803 7.444098 8.784935 29 C 6.286964 9.376748 12.252577 6.003393 7.754142 30 C 6.760402 10.283976 13.443592 7.219255 8.774000 31 C 8.191660 11.676508 14.704053 8.447223 10.011515 32 H 2.776254 2.367993 6.076457 3.303956 4.076458 33 H 3.337255 3.902751 7.419958 2.566503 2.075226 34 H 3.340752 2.314405 6.389767 3.352057 2.059550 35 H 4.386967 4.975545 6.949699 2.530016 5.200088 36 H 4.788833 3.939991 5.470890 3.111012 5.151857 37 H 3.828908 4.642529 7.093880 3.847498 5.928563 38 H 5.213381 4.583198 6.353564 0.972417 2.490304 39 H 6.455411 4.491476 4.493675 2.327220 3.854537 40 H 6.946827 2.570650 2.607926 5.835830 5.080852 41 H 8.349690 5.191227 2.597194 4.752421 5.398388 42 H 5.817881 3.137375 5.825335 4.845623 2.128279 43 H 2.453021 6.812868 11.102318 6.152065 6.678624 44 H 8.044415 6.180019 6.756037 4.636191 3.129739 45 H 4.441316 8.713330 12.665434 7.041084 8.074454 46 H 4.896155 7.381598 10.107003 3.877530 5.882135 47 H 6.782587 10.856060 14.515832 8.491313 9.721710 48 H 7.107834 9.839709 12.362698 6.143000 8.014952 6 7 8 9 10 6 N 0.000000 7 N 5.128190 0.000000 8 N 6.975915 2.255094 0.000000 9 N 7.611705 10.687262 12.755676 0.000000 10 C 3.201408 2.981321 4.423670 10.328544 0.000000 11 C 2.490733 4.472018 5.863866 10.043901 1.558509 12 C 3.544979 2.429676 3.603195 10.341641 1.548958 13 C 4.650864 3.361916 4.202157 11.775633 1.536027 14 C 3.033664 5.406665 6.925839 10.124840 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508604 4.201118 4.381883 12.881038 2.574649 17 C 5.474171 3.649793 4.515844 12.163734 2.547977 18 C 1.379111 6.024201 7.797110 6.865033 4.409203 19 C 6.841470 5.096211 4.853257 14.179842 3.864428 20 C 6.813718 4.639378 4.973795 13.520315 3.842252 21 C 6.043844 2.199907 1.323091 12.288147 3.533515 22 C 2.313861 6.500657 7.980027 7.767281 4.790547 23 C 7.379794 5.254227 5.111417 14.446203 4.328699 24 C 2.457585 6.733420 8.662246 5.389545 5.512611 25 C 6.438292 1.321959 1.355227 11.791791 4.084919 26 C 3.735695 7.968320 9.812800 4.831762 6.815845 27 C 2.839500 6.454592 8.557770 4.833001 5.541306 28 C 4.873154 8.813153 10.737614 3.509159 7.908014 29 C 4.222190 7.466558 9.599641 3.510362 6.834898 30 C 5.068685 8.590519 10.641443 2.595248 7.917372 31 C 6.469993 9.720495 11.787093 1.159870 9.238561 32 H 3.327667 4.962016 5.977799 10.939024 2.141144 33 H 2.956115 2.719296 4.199480 9.354037 2.163952 34 H 3.981878 3.304716 3.917248 10.983708 2.197568 35 H 2.805757 5.332637 7.109198 9.341778 2.828502 36 H 4.067420 5.511455 6.830738 11.087176 2.770796 37 H 3.275200 6.411636 7.883463 10.193563 3.500324 38 H 3.766391 1.995260 4.085608 9.642663 1.934789 39 H 5.244087 3.549112 4.836476 11.459458 2.711752 40 H 7.577358 5.917053 5.377192 15.022862 4.726189 41 H 7.553299 5.225401 5.579003 13.927125 4.711021 42 H 6.368402 3.227688 2.152230 12.883700 3.923947 43 H 3.356289 7.348503 8.726861 7.732308 5.806790 44 H 7.160880 2.101082 2.149991 11.991467 4.924088 45 H 4.091011 8.426193 10.123701 5.633805 7.124228 46 H 2.469232 5.640011 7.810017 5.651285 4.737336 47 H 5.836281 9.794300 11.659115 3.490957 8.896539 48 H 4.854572 7.550442 9.738268 3.492778 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845170 4.491898 17 C 3.563909 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405033 5.888326 4.292732 2.217553 19 C 4.449005 4.387777 2.448857 4.867460 5.831144 20 C 4.741689 4.800295 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455455 6.032665 5.411100 22 C 3.915542 4.546482 6.180028 4.770692 2.436423 23 C 5.074822 5.075014 2.792774 5.196206 6.528078 24 C 4.939854 5.514867 7.018393 5.351138 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159708 6.694657 8.324100 6.587918 4.722650 27 C 5.222594 5.699482 7.004512 5.437896 4.124355 28 C 7.352880 7.806934 9.420980 7.672600 5.972202 29 C 6.583864 6.968980 8.272482 6.705589 5.509122 30 C 7.536222 7.927360 9.399579 7.724852 6.301897 31 C 8.916899 9.250556 10.701070 9.038763 7.719117 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066530 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777946 3.753987 39 H 3.749006 3.882316 2.129819 3.624626 4.935217 40 H 5.163146 5.067391 3.424257 5.650337 6.474468 41 H 5.621927 5.709012 3.422468 5.387532 7.021654 42 H 4.986075 2.864566 3.751033 6.271502 5.564687 43 H 4.950588 5.417281 7.179494 5.814157 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021473 45 H 6.339197 6.913915 8.605730 6.862303 4.846738 46 H 4.577655 5.051719 6.142381 4.721053 3.722654 47 H 8.289021 8.733337 10.412798 8.629358 6.866488 48 H 7.050421 7.368123 8.507798 7.059168 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151535 6.832442 4.226511 4.784604 22 C 6.653273 7.278622 1.367481 8.008329 8.548317 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897800 7.767526 1.475717 9.251497 9.140421 25 C 4.677914 4.178468 7.308233 5.290157 4.840817 26 C 9.121711 9.132129 2.510230 10.487122 10.499422 27 C 8.069251 7.525559 2.483456 9.376071 8.903924 28 C 10.310127 10.120150 3.780601 11.668331 11.500413 29 C 9.387501 8.690663 3.763104 10.676166 10.057463 30 C 10.430786 9.924645 4.269821 11.755854 11.302144 31 C 11.778239 11.143846 5.705175 13.088328 12.510929 32 H 2.753041 3.846049 4.310334 3.981411 4.815994 33 H 4.137737 4.473028 3.612475 5.461308 5.725210 34 H 2.924300 4.162973 4.688555 4.204468 5.161131 35 H 4.570980 3.833110 4.107392 5.593201 4.990931 36 H 3.385758 3.000766 5.355825 4.171963 3.851600 37 H 4.564674 4.627193 4.322445 5.532262 5.581771 38 H 3.997832 2.877104 4.909811 5.046632 4.191062 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405907 4.636698 7.082441 4.054146 5.150418 43 H 7.570226 8.315720 2.212043 8.914956 9.572486 44 H 5.562489 4.717730 8.035610 6.057851 5.271272 45 H 9.260542 9.533793 2.740514 10.626431 10.873823 46 H 7.291193 6.553958 2.671806 8.555925 7.924036 47 H 11.250133 11.155543 4.655327 12.615960 12.533511 48 H 9.712323 8.761005 4.630356 10.947196 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794158 8.841908 0.000000 24 C 7.834490 2.538386 9.781425 0.000000 25 C 2.090525 7.713347 5.337668 8.010201 0.000000 26 C 8.959502 3.032860 11.088842 1.400356 9.212462 27 C 7.902122 3.763367 9.718279 1.400137 7.715882 28 C 9.988481 4.412961 12.186722 2.421563 10.029667 29 C 9.048533 4.946551 10.948247 2.421653 8.669326 30 C 10.029694 5.208997 12.124597 2.794299 9.784453 31 C 11.260913 6.620429 13.396122 4.229676 10.863948 32 H 4.832243 4.221900 4.843601 5.693701 5.970240 33 H 3.240222 3.838553 6.111540 4.607132 3.883934 34 H 2.645197 4.510091 5.149832 5.945706 4.135850 35 H 6.341665 4.878598 5.739973 4.914667 6.512262 36 H 6.020833 5.792180 4.341074 6.411275 6.495007 37 H 6.910528 4.658430 5.957325 5.393482 7.551777 38 H 3.706803 5.654402 5.090493 5.583092 3.187846 39 H 4.603492 7.258908 3.369686 7.386745 4.193924 40 H 4.714024 8.513581 2.161183 9.971229 6.017746 41 H 5.591634 9.418321 2.143918 9.810261 5.318384 42 H 1.080340 6.927806 4.875602 8.203923 3.149902 43 H 7.620464 1.079855 9.811901 2.943066 8.517500 44 H 3.134654 8.551728 5.900660 8.601790 1.080361 45 H 9.176162 2.746007 11.343089 2.161946 9.653902 46 H 7.212816 4.024196 8.803119 2.146125 6.907855 47 H 10.888766 5.076795 13.182736 3.404427 10.992110 48 H 9.315786 5.884822 11.089134 3.404744 8.698386 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146848 8.074010 7.525290 8.390100 33 H 5.748066 4.814990 6.820934 6.052623 6.952370 34 H 7.012005 6.349721 8.218287 7.659140 8.504218 35 H 6.209176 4.755861 7.159622 5.936238 7.043524 36 H 7.668919 6.417800 8.736826 7.656018 8.732635 37 H 6.493918 5.651939 7.607658 6.898582 7.785620 38 H 6.942346 5.169695 7.782321 6.244708 7.480553 39 H 8.779723 6.966943 9.660040 8.039435 9.332348 40 H 11.148910 10.203319 12.378834 11.530640 12.554977 41 H 11.191971 9.446559 12.120307 10.521564 11.816802 42 H 9.260687 8.437829 10.372094 9.642081 10.546191 43 H 2.930862 4.299473 4.259554 5.300438 5.284322 44 H 9.807605 8.157073 10.517439 8.991246 10.145385 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266266 3.314920 0.000000 34 H 9.868249 2.595273 1.778606 0.000000 35 H 8.292835 3.058508 4.276898 4.727827 0.000000 36 H 10.020040 2.493837 4.742107 4.532873 1.776047 37 H 9.104536 2.475473 4.896661 4.856703 1.774496 38 H 8.646901 4.034885 2.568281 3.478299 3.477090 39 H 10.482642 4.300051 4.508519 4.619377 3.513605 40 H 13.914132 4.513235 6.141341 4.679414 6.470445 41 H 12.962096 5.791033 6.572841 6.161506 5.545222 42 H 11.825796 4.755019 3.634097 2.541518 6.740119 43 H 6.624515 5.157611 4.669513 5.284462 5.936717 44 H 11.129536 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830183 6.005082 7.066075 6.642519 46 H 4.598456 5.585191 4.269198 5.814560 3.952200 47 H 2.675067 8.948875 7.736474 9.076925 8.160378 48 H 2.675714 8.056729 6.502771 8.162267 6.180790 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139676 4.681538 2.399557 0.000000 40 H 4.982744 6.188882 6.023456 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247163 7.042442 4.523537 5.259580 4.309751 43 H 6.831113 5.625382 6.642807 8.316922 9.352779 44 H 7.182426 8.308151 3.712038 4.569611 6.816140 45 H 7.950369 6.657784 7.495628 9.291910 11.200518 46 H 5.623828 5.094813 4.210664 5.939493 9.435422 47 H 9.705762 8.494674 8.828909 10.721142 13.289274 48 H 7.925067 7.345206 6.299309 8.004440 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461527 7.598382 0.000000 44 H 5.549834 4.165655 9.358841 0.000000 45 H 11.635809 9.355295 2.296803 10.330678 0.000000 46 H 8.422872 7.817663 4.765056 7.319265 4.294303 47 H 13.173602 11.225839 4.717128 11.489966 2.455646 48 H 10.456948 10.003067 6.316386 8.897051 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196270248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774940357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1626 979. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000438 -0.000003007 -0.000001976 2 9 0.000000289 -0.000001990 -0.000000442 3 9 -0.000000254 0.000001667 0.000000242 4 8 -0.000000161 0.000001477 0.000000546 5 7 0.000000237 -0.000000873 0.000002725 6 7 0.000000156 -0.000000358 -0.000001411 7 7 -0.000000059 0.000000472 0.000003686 8 7 0.000000133 -0.000000625 0.000004767 9 7 -0.000000247 0.000001756 -0.000000282 10 6 -0.000000081 0.000000177 0.000000111 11 6 0.000000045 -0.000000355 -0.000001578 12 6 0.000000169 -0.000001088 0.000001294 13 6 -0.000000128 0.000000536 0.000000159 14 6 -0.000000187 0.000001005 -0.000002676 15 6 0.000000016 -0.000001075 -0.000001522 16 6 0.000000101 -0.000000532 -0.000000116 17 6 -0.000000271 0.000002043 0.000000462 18 6 0.000000262 -0.000001279 -0.000001445 19 6 0.000000084 -0.000000197 -0.000000053 20 6 -0.000000372 0.000002450 0.000000441 21 6 0.000000354 -0.000001506 0.000003530 22 6 0.000000405 -0.000002760 -0.000001904 23 6 -0.000000238 0.000001305 0.000000208 24 6 0.000000018 -0.000000645 -0.000001270 25 6 -0.000000051 0.000000518 0.000004727 26 6 0.000000143 -0.000001514 -0.000001657 27 6 -0.000000119 0.000000805 -0.000000537 28 6 0.000000144 -0.000000898 -0.000001350 29 6 -0.000000318 0.000001447 -0.000000380 30 6 -0.000000082 0.000000596 -0.000000739 31 6 -0.000000192 0.000001233 -0.000000480 32 1 0.000000170 -0.000001208 -0.000001920 33 1 0.000000209 -0.000001288 0.000001391 34 1 0.000000368 -0.000002243 0.000000881 35 1 -0.000000317 0.000001881 -0.000002365 36 1 -0.000000261 0.000001502 -0.000002681 37 1 -0.000000141 0.000000606 -0.000003854 38 1 -0.000000225 0.000001520 0.000001639 39 1 -0.000000461 0.000002910 0.000000605 40 1 0.000000149 -0.000001075 -0.000000294 41 1 -0.000000550 0.000003610 0.000000677 42 1 0.000000415 -0.000002522 0.000003174 43 1 0.000000545 -0.000003754 -0.000001942 44 1 -0.000000144 0.000001389 0.000005634 45 1 0.000000383 -0.000002632 -0.000002142 46 1 -0.000000210 0.000001466 -0.000000324 47 1 0.000000220 -0.000001534 -0.000001683 48 1 -0.000000385 0.000002587 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000032 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.05D-11 DEPred=-4.64D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 6.65D-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 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.71137717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78459 0.21541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 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-3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.875079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707144 2.595518 2 9 0 -3.549901 -0.986233 1.770208 3 9 0 -6.992737 -0.953903 -1.394668 4 8 0 -0.814902 0.232468 -1.269225 5 7 0 -2.113592 2.018083 0.699658 6 7 0 1.554229 -1.055085 0.250583 7 7 0 -1.845289 2.724883 -0.422815 8 7 0 -3.653234 3.571442 0.626050 9 7 0 8.627937 0.999046 -1.668074 10 6 0 -1.513029 -0.224064 -0.137171 11 6 0 -0.879505 -1.583712 0.285862 12 6 0 -1.361778 0.816089 1.000579 13 6 0 -2.998514 -0.432735 -0.467575 14 6 0 -0.817895 -2.562566 -0.891189 15 6 0 0.487905 -1.412403 0.896638 16 6 0 -3.943214 -0.798705 0.489571 17 6 0 -3.470737 -0.253393 -1.767724 18 6 0 2.656779 -0.986633 1.076200 19 6 0 -5.286718 -0.979856 0.211896 20 6 0 -4.810256 -0.424949 -2.099526 21 6 0 -3.197486 2.528931 1.301353 22 6 0 2.414572 -1.304214 2.384054 23 6 0 -5.696308 -0.785231 -1.097847 24 6 0 3.951395 -0.574438 0.500173 25 6 0 -2.795506 3.643936 -0.420700 26 6 0 5.149796 -0.724856 1.208838 27 6 0 3.986523 -0.017608 -0.783996 28 6 0 6.354428 -0.319859 0.656973 29 6 0 5.185947 0.388873 -1.347072 30 6 0 6.375603 0.240359 -0.625625 31 6 0 7.621245 0.659731 -1.202524 32 1 0 -1.532492 -2.000847 1.057467 33 1 0 -0.306850 1.078877 1.099828 34 1 0 -1.726888 0.428195 1.950443 35 1 0 -0.157121 -2.177675 -1.668622 36 1 0 -1.813193 -2.713657 -1.315787 37 1 0 -0.436488 -3.528717 -0.552612 38 1 0 -1.008376 1.180237 -1.368703 39 1 0 -2.756869 0.021735 -2.534262 40 1 0 -5.984099 -1.260569 0.990680 41 1 0 -5.164524 -0.283321 -3.113207 42 1 0 -3.605912 2.119133 2.213706 43 1 0 3.099179 -1.311076 3.219130 44 1 0 -2.864375 4.390463 -1.198605 45 1 0 5.151004 -1.172956 2.196263 46 1 0 3.059613 0.094000 -1.333885 47 1 0 7.278046 -0.441008 1.211304 48 1 0 5.205142 0.821748 -2.340788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602042 4.266568 6.291967 0.000000 5 N 5.072415 3.497853 6.084813 2.958297 0.000000 6 N 2.560201 5.325987 8.704464 3.095220 4.806136 7 N 5.961624 4.635454 6.401108 2.826701 1.353329 8 N 7.156767 4.700232 5.976146 4.774615 2.188342 9 N 9.349085 12.808702 15.744656 9.482296 11.046494 10 C 3.851490 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662331 2.937444 6.370068 2.406595 1.449334 13 C 5.013324 2.370245 4.133392 2.419359 2.855176 14 C 3.921576 4.126950 6.400778 2.820485 5.019161 15 C 1.745602 4.153146 7.837110 3.015604 4.309852 16 C 5.232678 1.352736 3.588040 3.734034 3.365405 17 C 6.249063 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245361 9.960894 4.363462 5.650358 19 C 6.540179 2.333433 2.343548 4.864215 4.392525 20 C 7.397007 4.108330 2.353686 4.133334 4.590843 21 C 5.939801 3.563762 5.813999 4.190264 1.340830 22 C 1.715963 6.004403 10.143909 5.112469 5.863370 23 C 7.495022 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619186 11.113434 5.147762 6.598866 25 C 7.097434 5.177612 6.301229 4.034960 2.088925 26 C 4.707195 8.721708 12.420620 6.529540 7.780732 27 C 4.968481 8.016226 11.036018 4.832356 6.599748 28 C 6.081089 9.988948 13.518803 7.444099 8.784940 29 C 6.286964 9.376748 12.252577 6.003392 7.754141 30 C 6.760401 10.283977 13.443593 7.219256 8.774003 31 C 8.191660 11.676508 14.704054 8.447224 10.011518 32 H 2.776254 2.367991 6.076457 3.303956 4.076458 33 H 3.337254 3.902751 7.419958 2.566503 2.075225 34 H 3.340752 2.314405 6.389767 3.352057 2.059550 35 H 4.386967 4.975544 6.949698 2.530016 5.200088 36 H 4.788833 3.939989 5.470889 3.111013 5.151856 37 H 3.828908 4.642527 7.093879 3.847498 5.928563 38 H 5.213380 4.583198 6.353566 0.972417 2.490303 39 H 6.455412 4.491476 4.493675 2.327221 3.854536 40 H 6.946827 2.570650 2.607926 5.835831 5.080853 41 H 8.349690 5.191227 2.597194 4.752422 5.398387 42 H 5.817882 3.137376 5.825332 4.845622 2.128279 43 H 2.453021 6.812868 11.102318 6.152064 6.678625 44 H 8.044414 6.180021 6.756039 4.636190 3.129739 45 H 4.441316 8.713331 12.665434 7.041084 8.074461 46 H 4.896155 7.381597 10.107004 3.877528 5.882129 47 H 6.782587 10.856062 14.515832 8.491314 9.721717 48 H 7.107834 9.839709 12.362699 6.142999 8.014949 6 7 8 9 10 6 N 0.000000 7 N 5.128190 0.000000 8 N 6.975916 2.255094 0.000000 9 N 7.611704 10.687265 12.755681 0.000000 10 C 3.201408 2.981321 4.423670 10.328545 0.000000 11 C 2.490733 4.472018 5.863865 10.043901 1.558509 12 C 3.544980 2.429676 3.603195 10.341643 1.548958 13 C 4.650864 3.361917 4.202156 11.775634 1.536027 14 C 3.033663 5.406665 6.925838 10.124839 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546497 16 C 5.508604 4.201120 4.381883 12.881039 2.574649 17 C 5.474172 3.649793 4.515841 12.163735 2.547977 18 C 1.379111 6.024202 7.797112 6.865033 4.409204 19 C 6.841470 5.096213 4.853258 14.179843 3.864428 20 C 6.813718 4.639379 4.973792 13.520316 3.842253 21 C 6.043846 2.199906 1.323092 12.288151 3.533514 22 C 2.313861 6.500657 7.980029 7.767281 4.790547 23 C 7.379795 5.254229 5.111416 14.446204 4.328699 24 C 2.457585 6.733421 8.662249 5.389545 5.512612 25 C 6.438292 1.321959 1.355227 11.791794 4.084919 26 C 3.735694 7.968325 9.812806 4.831762 6.815847 27 C 2.839501 6.454590 8.557768 4.833001 5.541306 28 C 4.873154 8.813158 10.737620 3.509159 7.908016 29 C 4.222191 7.466557 9.599640 3.510362 6.834898 30 C 5.068685 8.590521 10.641447 2.595248 7.917373 31 C 6.469993 9.720497 11.787097 1.159870 9.238562 32 H 3.327667 4.962016 5.977799 10.939024 2.141144 33 H 2.956117 2.719296 4.199480 9.354040 2.163952 34 H 3.981880 3.304716 3.917248 10.983711 2.197568 35 H 2.805757 5.332637 7.109197 9.341777 2.828502 36 H 4.067419 5.511456 6.830736 11.087175 2.770796 37 H 3.275199 6.411636 7.883462 10.193561 3.500324 38 H 3.766390 1.995259 4.085606 9.642664 1.934789 39 H 5.244088 3.549112 4.836472 11.459460 2.711752 40 H 7.577358 5.917055 5.377194 15.022863 4.726189 41 H 7.553300 5.225402 5.579000 13.927126 4.711021 42 H 6.368404 3.227688 2.152230 12.883705 3.923946 43 H 3.356289 7.348502 8.726863 7.732308 5.806790 44 H 7.160880 2.101082 2.149991 11.991470 4.924088 45 H 4.091010 8.426199 10.123710 5.633805 7.124229 46 H 2.469234 5.640004 7.810010 5.651285 4.737335 47 H 5.836280 9.794307 11.659124 3.490957 8.896541 48 H 4.854573 7.550438 9.738264 3.492778 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845169 4.491897 17 C 3.563909 3.640742 1.394828 3.624662 4.910497 18 C 3.672389 4.405035 5.888326 4.292732 2.217553 19 C 4.449004 4.387778 2.448857 4.867458 5.831144 20 C 4.741689 4.800295 2.438388 4.687050 6.166245 21 C 4.828880 2.528658 3.455454 6.032664 5.411101 22 C 3.915542 4.546483 6.180029 4.770692 2.436423 23 C 5.074822 5.075014 2.792774 5.196205 6.528078 24 C 4.939854 5.514869 7.018394 5.351137 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159707 6.694661 8.324101 6.587915 4.722650 27 C 5.222595 5.699481 7.004512 5.437898 4.124356 28 C 7.352879 7.806938 9.420981 7.672598 5.972201 29 C 6.583865 6.968981 8.272482 6.705591 5.509123 30 C 7.536222 7.927363 9.399580 7.724851 6.301897 31 C 8.916899 9.250558 10.701071 9.038762 7.719117 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864445 4.224428 3.066531 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423014 2.715577 3.777947 3.753986 39 H 3.749007 3.882316 2.129819 3.624627 4.935218 40 H 5.163145 5.067391 3.424257 5.650336 6.474467 41 H 5.621928 5.709012 3.422469 5.387533 7.021654 42 H 4.986075 2.864565 3.751031 6.271501 5.564688 43 H 4.950588 5.417282 7.179495 5.814157 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021473 45 H 6.339195 6.913921 8.605731 6.862298 4.846737 46 H 4.577657 5.051716 6.142381 4.721058 3.722655 47 H 8.289020 8.733342 10.412800 8.629354 6.866487 48 H 7.050422 7.368122 8.507798 7.059171 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505462 4.151533 6.832444 4.226511 4.784602 22 C 6.653273 7.278622 1.367481 8.008329 8.548318 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897800 7.767527 1.475717 9.251497 9.140422 25 C 4.677915 4.178467 7.308234 5.290158 4.840816 26 C 9.121712 9.132130 2.510230 10.487123 10.499422 27 C 8.069251 7.525559 2.483456 9.376071 8.903924 28 C 10.310128 10.120151 3.780601 11.668332 11.500414 29 C 9.387501 8.690664 3.763104 10.676166 10.057464 30 C 10.430786 9.924646 4.269821 11.755854 11.302145 31 C 11.778240 11.143847 5.705175 13.088329 12.510930 32 H 2.753041 3.846049 4.310333 3.981410 4.815994 33 H 4.137737 4.473028 3.612477 5.461308 5.725210 34 H 2.924300 4.162972 4.688558 4.204467 5.161130 35 H 4.570979 3.833111 4.107391 5.593200 4.990931 36 H 3.385757 3.000767 5.355825 4.171961 3.851600 37 H 4.564673 4.627194 4.322444 5.532260 5.581772 38 H 3.997833 2.877105 4.909811 5.046633 4.191064 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405906 4.636695 7.082443 4.054145 5.150415 43 H 7.570226 8.315721 2.212042 8.914956 9.572487 44 H 5.562490 4.717729 8.035611 6.057853 5.271272 45 H 9.260543 9.533794 2.740514 10.626432 10.873823 46 H 7.291193 6.553959 2.671806 8.555924 7.924037 47 H 11.250134 11.155544 4.655327 12.615961 12.533512 48 H 9.712323 8.761006 4.630356 10.947196 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794157 8.841908 0.000000 24 C 7.834493 2.538386 9.781425 0.000000 25 C 2.090525 7.713348 5.337668 8.010203 0.000000 26 C 8.959509 3.032860 11.088842 1.400356 9.212468 27 C 7.902121 3.763366 9.718280 1.400137 7.715879 28 C 9.988488 4.412962 12.186723 2.421563 10.029673 29 C 9.048533 4.946551 10.948247 2.421653 8.669324 30 C 10.029698 5.208997 12.124598 2.794298 9.784455 31 C 11.260917 6.620428 13.396123 4.229675 10.863951 32 H 4.832243 4.221900 4.843601 5.693701 5.970240 33 H 3.240222 3.838554 6.111541 4.607134 3.883934 34 H 2.645197 4.510093 5.149832 5.945708 4.135850 35 H 6.341664 4.878598 5.739972 4.914666 6.512261 36 H 6.020832 5.792179 4.341073 6.411274 6.495006 37 H 6.910528 4.658429 5.957324 5.393481 7.551776 38 H 3.706801 5.654401 5.090495 5.583092 3.187845 39 H 4.603489 7.258909 3.369686 7.386746 4.193921 40 H 4.714025 8.513581 2.161183 9.971229 6.017748 41 H 5.591631 9.418322 2.143918 9.810262 5.318382 42 H 1.080340 6.927809 4.875600 8.203926 3.149902 43 H 7.620466 1.079855 9.811901 2.943065 8.517501 44 H 3.134654 8.551729 5.900661 8.601791 1.080361 45 H 9.176171 2.746007 11.343090 2.161946 9.653910 46 H 7.212811 4.024195 8.803120 2.146125 6.907848 47 H 10.888774 5.076795 13.182736 3.404427 10.992118 48 H 9.315783 5.884822 11.089135 3.404744 8.698382 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525290 8.390100 33 H 5.748072 4.814989 6.820939 6.052623 6.952373 34 H 7.012010 6.349720 8.218291 7.659140 8.504220 35 H 6.209173 4.755863 7.159619 5.936240 7.043523 36 H 7.668916 6.417802 8.736823 7.656019 8.732635 37 H 6.493913 5.651942 7.607654 6.898584 7.785618 38 H 6.942347 5.169693 7.782322 6.244707 7.480554 39 H 8.779724 6.966944 9.660041 8.039436 9.332349 40 H 11.148910 10.203319 12.378834 11.530641 12.554978 41 H 11.191972 9.446559 12.120307 10.521565 11.816803 42 H 9.260694 8.437828 10.372101 9.642081 10.546195 43 H 2.930863 4.299472 4.259554 5.300436 5.284321 44 H 9.807610 8.157070 10.517445 8.991243 10.145387 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266270 3.314920 0.000000 34 H 9.868252 2.595273 1.778606 0.000000 35 H 8.292834 3.058508 4.276899 4.727827 0.000000 36 H 10.020039 2.493837 4.742107 4.532873 1.776047 37 H 9.104534 2.475473 4.896661 4.856703 1.774496 38 H 8.646902 4.034885 2.568280 3.478298 3.477091 39 H 10.482644 4.300052 4.508520 4.619377 3.513606 40 H 13.914133 4.513234 6.141341 4.679414 6.470444 41 H 12.962097 5.791034 6.572841 6.161505 5.545222 42 H 11.825800 4.755019 3.634097 2.541518 6.740118 43 H 6.624514 5.157611 4.669513 5.284463 5.936717 44 H 11.129538 6.907432 4.773922 5.187480 7.119732 45 H 4.583949 6.830181 6.005089 7.066081 6.642514 46 H 4.598456 5.585192 4.269193 5.814557 3.952206 47 H 2.675067 8.948874 7.736481 9.076931 8.160374 48 H 2.675714 8.056730 6.502770 8.162266 6.180794 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139677 4.681540 2.399558 0.000000 40 H 4.982742 6.188880 6.023457 4.948185 0.000000 41 H 4.513167 6.280412 4.739078 2.495003 4.297512 42 H 6.247162 7.042442 4.523536 5.259577 4.309751 43 H 6.831113 5.625381 6.642806 8.316923 9.352779 44 H 7.182426 8.308150 3.712037 4.569609 6.816143 45 H 7.950364 6.657777 7.495630 9.291911 11.200519 46 H 5.623833 5.094820 4.210660 5.939494 9.435421 47 H 9.705758 8.494668 8.828911 10.721143 13.289275 48 H 7.925070 7.345210 6.299307 8.004441 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047897 0.000000 43 H 10.461528 7.598385 0.000000 44 H 5.549833 4.165655 9.358841 0.000000 45 H 11.635809 9.355305 2.296806 10.330686 0.000000 46 H 8.422873 7.817658 4.765055 7.319257 4.294303 47 H 13.173603 11.225848 4.717129 11.489973 2.455647 48 H 10.456949 10.003064 6.316384 8.897046 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627756 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195836810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774506911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000433 -0.000002996 -0.000001992 2 9 0.000000287 -0.000001985 -0.000000438 3 9 -0.000000257 0.000001677 0.000000241 4 8 -0.000000237 0.000001415 0.000000490 5 7 0.000000181 -0.000000785 0.000002721 6 7 0.000000148 -0.000000269 -0.000001392 7 7 -0.000000097 0.000000398 0.000003636 8 7 0.000000164 -0.000000613 0.000004804 9 7 -0.000000249 0.000001772 -0.000000279 10 6 -0.000000032 0.000000161 0.000000139 11 6 0.000000030 -0.000000357 -0.000001569 12 6 0.000000152 -0.000001086 0.000001301 13 6 -0.000000108 0.000000531 0.000000120 14 6 -0.000000192 0.000001007 -0.000002681 15 6 -0.000000009 -0.000001140 -0.000001526 16 6 0.000000120 -0.000000518 -0.000000097 17 6 -0.000000251 0.000002034 0.000000483 18 6 0.000000319 -0.000001309 -0.000001435 19 6 0.000000073 -0.000000183 -0.000000054 20 6 -0.000000359 0.000002447 0.000000435 21 6 0.000000352 -0.000001544 0.000003554 22 6 0.000000408 -0.000002763 -0.000001914 23 6 -0.000000237 0.000001305 0.000000210 24 6 0.000000001 -0.000000657 -0.000001281 25 6 -0.000000006 0.000000516 0.000004753 26 6 0.000000123 -0.000001456 -0.000001643 27 6 -0.000000117 0.000000738 -0.000000543 28 6 0.000000126 -0.000000849 -0.000001313 29 6 -0.000000302 0.000001390 -0.000000394 30 6 -0.000000069 0.000000610 -0.000000761 31 6 -0.000000198 0.000001220 -0.000000476 32 1 0.000000171 -0.000001217 -0.000001918 33 1 0.000000215 -0.000001300 0.000001395 34 1 0.000000355 -0.000002223 0.000000888 35 1 -0.000000314 0.000001885 -0.000002366 36 1 -0.000000261 0.000001504 -0.000002680 37 1 -0.000000141 0.000000608 -0.000003855 38 1 -0.000000231 0.000001551 0.000001600 39 1 -0.000000428 0.000002914 0.000000602 40 1 0.000000151 -0.000001067 -0.000000289 41 1 -0.000000548 0.000003607 0.000000678 42 1 0.000000414 -0.000002507 0.000003183 43 1 0.000000542 -0.000003754 -0.000001943 44 1 -0.000000141 0.000001390 0.000005629 45 1 0.000000382 -0.000002583 -0.000002121 46 1 -0.000000200 0.000001419 -0.000000347 47 1 0.000000217 -0.000001481 -0.000001658 48 1 -0.000000378 0.000002541 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001544 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 0.000000062 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= -3.23D-11 DEPred=-2.88D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.07674259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00001 0.00001 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 -0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 0.00000 0.00000 0.00001 0.00001 -1.02912 D11 1.05639 0.00000 0.00000 0.00001 0.00001 1.05639 D12 3.12031 -0.00000 0.00000 0.00001 0.00001 3.12032 D13 1.97101 0.00000 0.00000 0.00002 0.00002 1.97103 D14 -2.22666 0.00000 0.00000 0.00002 0.00002 -2.22664 D15 -0.16274 0.00000 0.00000 0.00002 0.00002 -0.16272 D16 -0.01651 -0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00001 -0.00001 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D23 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13512 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91638 D31 1.25403 0.00000 0.00000 0.00001 0.00001 1.25403 D32 -2.98332 -0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D34 -0.81661 0.00000 0.00000 0.00001 0.00001 -0.81661 D35 1.22922 -0.00000 0.00000 0.00001 0.00001 1.22923 D36 1.17953 -0.00000 0.00000 0.00000 0.00000 1.17954 D37 -2.93324 0.00000 0.00000 0.00000 0.00000 -2.93323 D38 -0.88740 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 -0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 0.00000 0.00000 1.20275 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90422 D45 -0.88652 0.00000 0.00000 0.00000 0.00000 -0.88651 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 0.00000 0.00000 0.00001 0.00001 -3.06735 D49 0.06872 -0.00000 0.00000 0.00001 0.00001 0.06873 D50 1.15333 -0.00000 0.00000 0.00001 0.00001 1.15334 D51 -1.99377 -0.00000 0.00000 0.00001 0.00001 -1.99376 D52 -0.96529 0.00000 0.00000 0.00001 0.00001 -0.96529 D53 2.17079 0.00000 0.00000 0.00001 0.00001 2.17080 D54 1.11844 -0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 0.00000 -0.00000 -0.00000 -0.98364 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93039 D64 -1.22045 -0.00000 0.00000 -0.00000 -0.00000 -1.22045 D65 -2.17188 -0.00000 0.00000 -0.00001 -0.00001 -2.17189 D66 0.96046 0.00000 0.00000 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-0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00001 -0.00001 -3.12317 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D89 -2.92755 -0.00000 0.00000 -0.00009 -0.00009 -2.92765 D90 0.21572 -0.00000 0.00000 -0.00009 -0.00009 0.21563 D91 0.22897 -0.00000 0.00000 -0.00009 -0.00009 0.22888 D92 -2.91094 -0.00000 0.00000 -0.00009 -0.00009 -2.91103 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13631 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.888505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707162 2.595503 2 9 0 -3.549902 -0.986232 1.770203 3 9 0 -6.992741 -0.953876 -1.394669 4 8 0 -0.814904 0.232473 -1.269229 5 7 0 -2.113587 2.018074 0.699677 6 7 0 1.554228 -1.055096 0.250573 7 7 0 -1.845297 2.724879 -0.422796 8 7 0 -3.653219 3.571443 0.626105 9 7 0 8.627934 0.999056 -1.668069 10 6 0 -1.513028 -0.224067 -0.137176 11 6 0 -0.879506 -1.583720 0.285842 12 6 0 -1.361771 0.816076 1.000582 13 6 0 -2.998515 -0.432732 -0.467580 14 6 0 -0.817895 -2.562562 -0.891218 15 6 0 0.487903 -1.412417 0.896622 16 6 0 -3.943215 -0.798699 0.489566 17 6 0 -3.470738 -0.253385 -1.767728 18 6 0 2.656776 -0.986642 1.076193 19 6 0 -5.286721 -0.979842 0.211893 20 6 0 -4.810258 -0.424934 -2.099529 21 6 0 -3.197466 2.528924 1.301393 22 6 0 2.414564 -1.304227 2.384046 23 6 0 -5.696311 -0.785212 -1.097849 24 6 0 3.951392 -0.574443 0.500170 25 6 0 -2.795508 3.643939 -0.420659 26 6 0 5.149781 -0.724760 1.208879 27 6 0 3.986535 -0.017710 -0.784040 28 6 0 6.354412 -0.319761 0.657016 29 6 0 5.185960 0.388772 -1.347115 30 6 0 6.375602 0.240359 -0.625625 31 6 0 7.621243 0.659736 -1.202522 32 1 0 -1.532494 -2.000863 1.057442 33 1 0 -0.306842 1.078863 1.099826 34 1 0 -1.726874 0.428174 1.950444 35 1 0 -0.157120 -2.177662 -1.668646 36 1 0 -1.813192 -2.713647 -1.315820 37 1 0 -0.436489 -3.528716 -0.552652 38 1 0 -1.008382 1.180242 -1.368703 39 1 0 -2.756869 0.021741 -2.534266 40 1 0 -5.984102 -1.260552 0.990678 41 1 0 -5.164526 -0.283302 -3.113209 42 1 0 -3.605880 2.119123 2.213751 43 1 0 3.099167 -1.311095 3.219125 44 1 0 -2.864386 4.390471 -1.198557 45 1 0 5.150980 -1.172779 2.196342 46 1 0 3.059637 0.093822 -1.333963 47 1 0 7.278019 -0.440829 1.211384 48 1 0 5.205165 0.821571 -2.340864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602040 4.266568 6.291965 0.000000 5 N 5.072401 3.497839 6.084810 2.958300 0.000000 6 N 2.560200 5.325989 8.704467 3.095225 4.806135 7 N 5.961617 4.635436 6.401090 2.826702 1.353329 8 N 7.156748 4.700217 5.976157 4.774626 2.188342 9 N 9.349088 12.808699 15.744655 9.482295 11.046487 10 C 3.851484 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113090 6.371221 2.391856 3.829769 12 C 3.662318 2.937439 6.370069 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419358 2.855176 14 C 3.921582 4.126965 6.400785 2.820482 5.019162 15 C 1.745602 4.153149 7.837111 3.015606 4.309850 16 C 5.232672 1.352736 3.588040 3.734034 3.365396 17 C 6.249057 3.613902 3.610313 2.745545 3.617937 18 C 2.534772 6.245359 9.960894 4.363463 5.650349 19 C 6.540174 2.333433 2.343549 4.864214 4.392517 20 C 7.397001 4.108330 2.353686 4.133333 4.590847 21 C 5.939779 3.563751 5.814014 4.190273 1.340830 22 C 1.715963 6.004396 10.143905 5.112467 5.863355 23 C 7.495017 3.587925 1.340626 4.989308 4.891362 24 C 3.982237 7.619184 11.113435 5.147763 6.598857 25 C 7.097423 5.177593 6.301219 4.034967 2.088925 26 C 4.707195 8.721693 12.420619 6.529531 7.780677 27 C 4.968485 8.016238 11.036022 4.832372 6.599797 28 C 6.081089 9.988934 13.518802 7.444090 8.784890 29 C 6.286968 9.376758 12.252580 6.003404 7.754183 30 C 6.760404 10.283975 13.443594 7.219256 8.773997 31 C 8.191663 11.676506 14.704054 8.447223 10.011511 32 H 2.776255 2.368003 6.076456 3.303955 4.076458 33 H 3.337246 3.902750 7.419958 2.566500 2.075226 34 H 3.340732 2.314403 6.389772 3.352057 2.059550 35 H 4.386971 4.975556 6.949707 2.530013 5.200088 36 H 4.788837 3.940007 5.470899 3.111008 5.151858 37 H 3.828918 4.642545 7.093887 3.847496 5.928563 38 H 5.213380 4.583193 6.353557 0.972417 2.490308 39 H 6.455405 4.491476 4.493675 2.327221 3.854548 40 H 6.946822 2.570650 2.607926 5.835830 5.080842 41 H 8.349684 5.191227 2.597194 4.752421 5.398394 42 H 5.817854 3.137372 5.825362 4.845632 2.128279 43 H 2.453019 6.812858 11.102311 6.152063 6.678607 44 H 8.044406 6.180001 6.756021 4.636197 3.129738 45 H 4.441314 8.713308 12.665435 7.041071 8.074372 46 H 4.896161 7.381623 10.107010 3.877561 5.882234 47 H 6.782586 10.856041 14.515830 8.491300 9.721641 48 H 7.107838 9.839727 12.362702 6.143018 8.015026 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975916 2.255094 0.000000 9 N 7.611704 10.687270 12.755671 0.000000 10 C 3.201409 2.981318 4.423677 10.328542 0.000000 11 C 2.490733 4.472017 5.863870 10.043899 1.558509 12 C 3.544976 2.429677 3.603195 10.341634 1.548958 13 C 4.650865 3.361907 4.202166 11.775632 1.536026 14 C 3.033663 5.406663 6.925847 10.124836 2.553498 15 C 1.296961 4.929696 6.485441 8.868650 2.546496 16 C 5.508606 4.201102 4.381881 12.881037 2.574649 17 C 5.474173 3.649788 4.515866 12.163733 2.547977 18 C 1.379111 6.024203 7.797100 6.865034 4.409201 19 C 6.841472 5.096193 4.853256 14.179842 3.864428 20 C 6.813720 4.639369 4.973816 13.520315 3.842252 21 C 6.043842 2.199906 1.323091 12.288136 3.533521 22 C 2.313860 6.500651 7.980007 7.767285 4.790541 23 C 7.379797 5.254212 5.111427 14.446203 4.328699 24 C 2.457584 6.733424 8.662238 5.389546 5.512610 25 C 6.438298 1.321959 1.355227 11.791796 4.084921 26 C 3.735702 7.968280 9.812737 4.831762 6.815833 27 C 2.839491 6.454654 8.557826 4.833002 5.541319 28 C 4.873159 8.813119 10.737557 3.509159 7.908004 29 C 4.222184 7.466615 9.599692 3.510362 6.834908 30 C 5.068685 8.590527 10.641438 2.595247 7.917371 31 C 6.469992 9.720503 11.787088 1.159870 9.238560 32 H 3.327667 4.962014 5.977802 10.939023 2.141144 33 H 2.956111 2.719300 4.199477 9.354028 2.163951 34 H 3.981870 3.304716 3.917247 10.983697 2.197569 35 H 2.805757 5.332635 7.109206 9.341773 2.828502 36 H 4.067419 5.511450 6.830749 11.087171 2.770796 37 H 3.275198 6.411634 7.883470 10.193559 3.500324 38 H 3.766399 1.995262 4.085617 9.642668 1.934788 39 H 5.244089 3.549116 4.836505 11.459458 2.711752 40 H 7.577361 5.917032 5.377184 15.022861 4.726189 41 H 7.553301 5.225395 5.579031 13.927126 4.711021 42 H 6.368395 3.227688 2.152230 12.883683 3.923955 43 H 3.356289 7.348497 8.726836 7.732317 5.806784 44 H 7.160889 2.101082 2.149990 11.991478 4.924089 45 H 4.091025 8.426121 10.123597 5.633804 7.124210 46 H 2.469214 5.640129 7.810132 5.651284 4.737363 47 H 5.836288 9.794241 11.659025 3.490958 8.896523 48 H 4.854561 7.550536 9.738362 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528626 0.000000 14 C 1.532123 3.910231 3.077458 0.000000 15 C 1.507383 2.897980 3.869876 2.494857 0.000000 16 C 3.169239 3.087473 1.393743 3.845180 4.491898 17 C 3.563906 3.640745 1.394828 3.624658 4.910495 18 C 3.672390 4.405024 5.888325 4.292735 2.217554 19 C 4.449009 4.387776 2.448857 4.867470 5.831145 20 C 4.741687 4.800297 2.438388 4.687050 6.166243 21 C 4.828884 2.528658 3.455467 6.032672 5.411096 22 C 3.915542 4.546467 6.180023 4.770697 2.436423 23 C 5.074823 5.075015 2.792774 5.196212 6.528078 24 C 4.939854 5.514859 7.018392 5.351138 3.585406 25 C 5.612363 3.474526 4.081992 6.530929 6.171123 26 C 6.159716 6.694615 8.324092 6.587949 4.722656 27 C 5.222585 5.699514 7.004521 5.437858 4.124350 28 C 7.352886 7.806898 9.420972 7.672625 5.972206 29 C 6.583855 6.969007 8.272489 6.705556 5.509118 30 C 7.536221 7.927354 9.399579 7.724850 6.301897 31 C 8.916897 9.250549 10.701069 9.038759 7.719117 32 H 1.093512 2.822680 2.633238 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181555 2.622859 34 H 2.745296 1.089039 2.864449 4.224428 3.066522 35 H 2.166711 4.187892 3.544132 1.090488 2.753590 36 H 2.171135 4.245991 2.706857 1.092579 3.447192 37 H 2.163874 4.705944 4.019494 1.092498 2.726466 38 H 3.223912 2.423017 2.715572 3.777943 3.753991 39 H 3.749000 3.882321 2.129819 3.624617 4.935215 40 H 5.163151 5.067388 3.424257 5.650350 6.474470 41 H 5.621924 5.709015 3.422468 5.387529 7.021652 42 H 4.986080 2.864565 3.751052 6.271513 5.564680 43 H 4.950587 5.417266 7.179488 5.814161 3.496139 44 H 6.467932 4.457618 4.880123 7.254464 7.021477 45 H 6.339215 6.913850 8.605720 6.862361 4.846750 46 H 4.577637 5.051792 6.142400 4.720979 3.722644 47 H 8.289031 8.733283 10.412787 8.629398 6.866494 48 H 7.050407 7.368171 8.507810 7.059113 6.142035 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628676 6.794997 0.000000 19 C 1.383807 2.782882 7.990382 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151557 6.832428 4.226516 4.784626 22 C 6.653267 7.278617 1.367481 8.008324 8.548313 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897799 7.767526 1.475717 9.251496 9.140422 25 C 4.677902 4.178476 7.308231 5.290143 4.840821 26 C 9.121702 9.132126 2.510231 10.487116 10.499421 27 C 8.069260 7.525564 2.483457 9.376079 8.903927 28 C 10.310119 10.120147 3.780602 11.668325 11.500412 29 C 9.387509 8.690668 3.763105 10.676172 10.057466 30 C 10.430785 9.924646 4.269822 11.755854 11.302145 31 C 11.778238 11.143846 5.705176 13.088328 12.510930 32 H 2.753045 3.846044 4.310334 3.981414 4.815990 33 H 4.137736 4.473029 3.612465 5.461307 5.725210 34 H 2.924303 4.162978 4.688541 4.204471 5.161137 35 H 4.570989 3.833110 4.107394 5.593211 4.990933 36 H 3.385771 3.000761 5.355828 4.171976 3.851599 37 H 4.564685 4.627189 4.322449 5.532273 5.581770 38 H 3.997826 2.877100 4.909816 5.046625 4.191057 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645642 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405920 4.636726 7.082420 4.054164 5.150450 43 H 7.570217 8.315715 2.212044 8.914948 9.572480 44 H 5.562474 4.717734 8.035612 6.057833 5.271271 45 H 9.260529 9.533790 2.740517 10.626423 10.873824 46 H 7.291213 6.553968 2.671807 8.555940 7.924042 47 H 11.250120 11.155538 4.655327 12.615950 12.533509 48 H 9.712336 8.761011 4.630357 10.947206 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881865 0.000000 23 C 4.794172 8.841904 0.000000 24 C 7.834477 2.538388 9.781425 0.000000 25 C 2.090524 7.713336 5.337661 8.010202 0.000000 26 C 8.959439 3.032855 11.088839 1.400356 9.212412 27 C 7.902168 3.763375 9.718284 1.400137 7.715946 28 C 9.988424 4.412959 12.186720 2.421563 10.029623 29 C 9.048573 4.946559 10.948251 2.421653 8.669386 30 C 10.029684 5.209001 12.124598 2.794300 9.784458 31 C 11.260903 6.620433 13.396122 4.229677 10.863953 32 H 4.832247 4.221900 4.843600 5.693701 5.970240 33 H 3.240218 3.838540 6.111540 4.607122 3.883934 34 H 2.645195 4.510070 5.149837 5.945692 4.135849 35 H 6.341672 4.878602 5.739980 4.914667 6.512266 36 H 6.020845 5.792183 4.341081 6.411275 6.495010 37 H 6.910535 4.658438 5.957331 5.393483 7.551780 38 H 3.706811 5.654402 5.090486 5.583097 3.187853 39 H 4.603518 7.258905 3.369686 7.386746 4.193941 40 H 4.714023 8.513576 2.161183 9.971228 6.017727 41 H 5.591659 9.418317 2.143918 9.810262 5.318392 42 H 1.080340 6.927775 4.875629 8.203903 3.149902 43 H 7.620436 1.079855 9.811894 2.943070 8.517487 44 H 3.134653 8.551722 5.900647 8.601796 1.080361 45 H 9.176061 2.745995 11.343087 2.161947 9.653814 46 H 7.212916 4.024207 8.803129 2.146125 6.907979 47 H 10.888679 5.076789 13.182731 3.404427 10.992035 48 H 9.315863 5.884832 11.089140 3.404744 8.698489 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804717 6.146840 8.074016 7.525282 8.390100 33 H 5.748016 4.815030 6.820890 6.052654 6.952361 34 H 7.011959 6.349746 8.218245 7.659160 8.504207 35 H 6.209209 4.755817 7.159648 5.936200 7.043520 36 H 7.668948 6.417764 8.736849 7.655985 8.732632 37 H 6.493964 5.651889 7.607696 6.898537 7.785617 38 H 6.942329 5.169731 7.782306 6.244739 7.480559 39 H 8.779722 6.966947 9.660039 8.039439 9.332349 40 H 11.148903 10.203327 12.378827 11.530647 12.554977 41 H 11.191973 9.446560 12.120308 10.521565 11.816804 42 H 9.260617 8.437866 10.372030 9.642112 10.546174 43 H 2.930852 4.299489 4.259550 5.300453 5.284330 44 H 9.807559 8.157145 10.517399 8.991314 10.145396 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266258 3.314925 0.000000 34 H 9.868238 2.595276 1.778606 0.000000 35 H 8.292830 3.058508 4.276893 4.727825 0.000000 36 H 10.020036 2.493837 4.742105 4.532877 1.776047 37 H 9.104532 2.475473 4.896660 4.856703 1.774496 38 H 8.646906 4.034885 2.568281 3.478300 3.477087 39 H 10.482643 4.300045 4.508521 4.619383 3.513598 40 H 13.914131 4.513240 6.141340 4.679416 6.470457 41 H 12.962097 5.791028 6.572842 6.161512 5.545221 42 H 11.825778 4.755025 3.634091 2.541516 6.740128 43 H 6.624523 5.157610 4.669500 5.284438 5.936721 44 H 11.129547 6.907432 4.773924 5.187479 7.119737 45 H 4.583948 6.830201 6.005003 7.066003 6.642578 46 H 4.598455 5.585175 4.269287 5.814620 3.952110 47 H 2.675067 8.948885 7.736410 9.076865 8.160420 48 H 2.675714 8.056716 6.502828 8.162308 6.180727 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976542 4.813241 0.000000 39 H 3.139663 4.681528 2.399556 0.000000 40 H 4.982761 6.188897 6.023449 4.948185 0.000000 41 H 4.513161 6.280407 4.739071 2.495003 4.297512 42 H 6.247181 7.042451 4.523546 5.259610 4.309762 43 H 6.831117 5.625390 6.642807 8.316918 9.352771 44 H 7.182427 8.308153 3.712044 4.569626 6.816116 45 H 7.950424 6.657869 7.495598 9.291911 11.200508 46 H 5.623759 5.094715 4.210735 5.939500 9.435438 47 H 9.705801 8.494734 8.828882 10.721140 13.289263 48 H 7.925013 7.345132 6.299358 8.004444 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047936 0.000000 43 H 10.461522 7.598344 0.000000 44 H 5.549837 4.165655 9.358833 0.000000 45 H 11.635814 9.355187 2.296770 10.330594 0.000000 46 H 8.422873 7.817751 4.765078 7.319397 4.294304 47 H 13.173604 11.225745 4.717117 11.489894 2.455644 48 H 10.456948 10.003133 6.316405 8.897166 4.956471 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4197723803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3776394117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2060 123. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000492 -0.000003031 -0.000001975 2 9 0.000000332 -0.000002002 -0.000000390 3 9 -0.000000233 0.000001662 0.000000253 4 8 -0.000000184 0.000001495 0.000000498 5 7 0.000000110 -0.000000800 0.000002780 6 7 -0.000000141 -0.000000436 -0.000001447 7 7 0.000000107 0.000000600 0.000003589 8 7 0.000000100 -0.000000702 0.000004843 9 7 -0.000000322 0.000001705 -0.000000260 10 6 -0.000000023 0.000000194 0.000000133 11 6 0.000000106 -0.000000421 -0.000001527 12 6 0.000000169 -0.000001134 0.000001251 13 6 -0.000000040 0.000000559 0.000000196 14 6 -0.000000179 0.000001020 -0.000002668 15 6 0.000000275 -0.000000928 -0.000001625 16 6 0.000000035 -0.000000539 -0.000000131 17 6 -0.000000391 0.000002049 0.000000348 18 6 -0.000000033 -0.000001355 -0.000001569 19 6 -0.000000004 -0.000000208 -0.000000124 20 6 -0.000000374 0.000002444 0.000000487 21 6 0.000000281 -0.000001529 0.000003612 22 6 0.000000363 -0.000002730 -0.000001601 23 6 -0.000000175 0.000001302 0.000000226 24 6 0.000000221 -0.000000638 -0.000001187 25 6 -0.000000033 0.000000441 0.000004652 26 6 0.000000339 -0.000001504 -0.000001590 27 6 -0.000000143 0.000000892 -0.000000715 28 6 0.000000122 -0.000000904 -0.000001428 29 6 -0.000000179 0.000001508 -0.000000373 30 6 -0.000000174 0.000000535 -0.000000675 31 6 -0.000000119 0.000001288 -0.000000515 32 1 0.000000158 -0.000001233 -0.000001927 33 1 0.000000195 -0.000001275 0.000001387 34 1 0.000000362 -0.000002248 0.000000891 35 1 -0.000000331 0.000001866 -0.000002340 36 1 -0.000000272 0.000001504 -0.000002681 37 1 -0.000000158 0.000000611 -0.000003839 38 1 -0.000000212 0.000001528 0.000001641 39 1 -0.000000440 0.000002927 0.000000632 40 1 0.000000166 -0.000001085 -0.000000289 41 1 -0.000000543 0.000003604 0.000000697 42 1 0.000000428 -0.000002510 0.000003129 43 1 0.000000573 -0.000003757 -0.000001934 44 1 -0.000000125 0.000001397 0.000005620 45 1 0.000000363 -0.000002669 -0.000002181 46 1 -0.000000269 0.000001487 -0.000000312 47 1 0.000000201 -0.000001568 -0.000001715 48 1 -0.000000402 0.000002589 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000077 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= 4.55D-11 DEPred=-4.89D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.38754356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44545 0.55455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18377 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 -0.00000 2.06840 A61 2.08433 0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 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0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 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 0.000030 0.000004 NO Predicted change in Energy=-5.158686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707148 2.595512 2 9 0 -3.549902 -0.986237 1.770204 3 9 0 -6.992738 -0.953892 -1.394670 4 8 0 -0.814903 0.232472 -1.269225 5 7 0 -2.113592 2.018079 0.699668 6 7 0 1.554229 -1.055089 0.250579 7 7 0 -1.845292 2.724882 -0.422803 8 7 0 -3.653231 3.571442 0.626075 9 7 0 8.627937 0.999045 -1.668074 10 6 0 -1.513029 -0.224064 -0.137172 11 6 0 -0.879505 -1.583714 0.285854 12 6 0 -1.361777 0.816084 1.000582 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817894 -2.562563 -0.891202 15 6 0 0.487904 -1.412408 0.896631 16 6 0 -3.943214 -0.798705 0.489568 17 6 0 -3.470738 -0.253387 -1.767725 18 6 0 2.656778 -0.986635 1.076197 19 6 0 -5.286719 -0.979853 0.211893 20 6 0 -4.810257 -0.424940 -2.099528 21 6 0 -3.197481 2.528926 1.301371 22 6 0 2.414568 -1.304216 2.384051 23 6 0 -5.696309 -0.785223 -1.097849 24 6 0 3.951394 -0.574440 0.500172 25 6 0 -2.795507 3.643938 -0.420680 26 6 0 5.149790 -0.724811 1.208857 27 6 0 3.986529 -0.017656 -0.784017 28 6 0 6.354422 -0.319815 0.656992 29 6 0 5.185954 0.388824 -1.347093 30 6 0 6.375604 0.240357 -0.625627 31 6 0 7.621246 0.659729 -1.202526 32 1 0 -1.532492 -2.000854 1.057456 33 1 0 -0.306849 1.078871 1.099830 34 1 0 -1.726885 0.428185 1.950444 35 1 0 -0.157119 -2.177668 -1.668632 36 1 0 -1.813191 -2.713651 -1.315802 37 1 0 -0.436487 -3.528716 -0.552630 38 1 0 -1.008378 1.180241 -1.368700 39 1 0 -2.756869 0.021742 -2.534262 40 1 0 -5.984100 -1.260566 0.990677 41 1 0 -5.164524 -0.283309 -3.113208 42 1 0 -3.605903 2.119126 2.213725 43 1 0 3.099174 -1.311079 3.219129 44 1 0 -2.864379 4.390469 -1.198581 45 1 0 5.150994 -1.172873 2.196300 46 1 0 3.059625 0.093917 -1.333922 47 1 0 7.278035 -0.440927 1.211340 48 1 0 5.205154 0.821663 -2.340825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602040 4.266568 6.291966 0.000000 5 N 5.072407 3.497849 6.084811 2.958298 0.000000 6 N 2.560200 5.325989 8.704466 3.095223 4.806137 7 N 5.961618 4.635449 6.401102 2.826702 1.353329 8 N 7.156757 4.700229 5.976150 4.774619 2.188342 9 N 9.349087 12.808703 15.744656 9.482297 11.046496 10 C 3.851487 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113085 6.371221 2.391856 3.829769 12 C 3.662324 2.937442 6.370068 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126954 6.400781 2.820484 5.019162 15 C 1.745602 4.153147 7.837111 3.015605 4.309851 16 C 5.232675 1.352736 3.588040 3.734034 3.365402 17 C 6.249060 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245360 9.960895 4.363462 5.650355 19 C 6.540177 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133333 4.590843 21 C 5.939791 3.563760 5.814003 4.190268 1.340830 22 C 1.715963 6.004400 10.143908 5.112467 5.863363 23 C 7.495020 3.587925 1.340626 4.989308 4.891363 24 C 3.982237 7.619187 11.113435 5.147763 6.598865 25 C 7.097427 5.177607 6.301226 4.034963 2.088925 26 C 4.707195 8.721702 12.420620 6.529536 7.780709 27 C 4.968483 8.016233 11.036020 4.832364 6.599775 28 C 6.081089 9.988943 13.518803 7.444095 8.784921 29 C 6.286966 9.376754 12.252579 6.003399 7.754165 30 C 6.760403 10.283978 13.443594 7.219257 8.774004 31 C 8.191661 11.676509 14.704054 8.447225 10.011520 32 H 2.776254 2.367995 6.076458 3.303956 4.076458 33 H 3.337248 3.902751 7.419957 2.566503 2.075225 34 H 3.340743 2.314404 6.389768 3.352057 2.059550 35 H 4.386969 4.975548 6.949702 2.530016 5.200089 36 H 4.788836 3.939994 5.470893 3.111011 5.151857 37 H 3.828914 4.642532 7.093883 3.847498 5.928563 38 H 5.213378 4.583197 6.353563 0.972417 2.490305 39 H 6.455409 4.491476 4.493675 2.327221 3.854539 40 H 6.946825 2.570650 2.607926 5.835830 5.080849 41 H 8.349688 5.191227 2.597194 4.752421 5.398389 42 H 5.817870 3.137376 5.825341 4.845625 2.128279 43 H 2.453020 6.812864 11.102316 6.152063 6.678616 44 H 8.044408 6.180016 6.756034 4.636192 3.129738 45 H 4.441315 8.713322 12.665435 7.041078 8.074422 46 H 4.896158 7.381610 10.107007 3.877544 5.882182 47 H 6.782586 10.856054 14.515832 8.491308 9.721686 48 H 7.107836 9.839719 12.362701 6.143009 8.014990 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975917 2.255094 0.000000 9 N 7.611704 10.687270 12.755682 0.000000 10 C 3.201410 2.981320 4.423672 10.328545 0.000000 11 C 2.490733 4.472018 5.863867 10.043900 1.558509 12 C 3.544980 2.429676 3.603195 10.341644 1.548958 13 C 4.650865 3.361914 4.202160 11.775634 1.536027 14 C 3.033662 5.406665 6.925842 10.124836 2.553498 15 C 1.296962 4.929694 6.485442 8.868650 2.546496 16 C 5.508605 4.201115 4.381884 12.881039 2.574649 17 C 5.474173 3.649791 4.515850 12.163735 2.547977 18 C 1.379111 6.024202 7.797108 6.865034 4.409203 19 C 6.841471 5.096207 4.853258 14.179844 3.864428 20 C 6.813719 4.639375 4.973800 13.520316 3.842252 21 C 6.043846 2.199906 1.323092 12.288151 3.533517 22 C 2.313861 6.500652 7.980019 7.767283 4.790544 23 C 7.379796 5.254223 5.111420 14.446204 4.328699 24 C 2.457585 6.733423 8.662246 5.389545 5.512612 25 C 6.438296 1.321959 1.355227 11.791799 4.084920 26 C 3.735698 7.968305 9.812777 4.831762 6.815841 27 C 2.839497 6.454622 8.557799 4.833001 5.541313 28 C 4.873156 8.813141 10.737595 3.509159 7.908011 29 C 4.222188 7.466586 9.599669 3.510362 6.834904 30 C 5.068685 8.590526 10.641448 2.595248 7.917373 31 C 6.469993 9.720503 11.787098 1.159870 9.238563 32 H 3.327667 4.962016 5.977801 10.939023 2.141144 33 H 2.956117 2.719297 4.199479 9.354041 2.163951 34 H 3.981878 3.304716 3.917248 10.983710 2.197568 35 H 2.805756 5.332637 7.109201 9.341773 2.828502 36 H 4.067419 5.511454 6.830741 11.087171 2.770795 37 H 3.275198 6.411636 7.883465 10.193558 3.500324 38 H 3.766394 1.995260 4.085610 9.642667 1.934789 39 H 5.244089 3.549113 4.836483 11.459459 2.711752 40 H 7.577359 5.917048 5.377191 15.022864 4.726189 41 H 7.553301 5.225399 5.579010 13.927126 4.711021 42 H 6.368403 3.227688 2.152230 12.883703 3.923950 43 H 3.356289 7.348497 8.726850 7.732312 5.806787 44 H 7.160884 2.101082 2.149990 11.991477 4.924089 45 H 4.091017 8.426163 10.123660 5.633804 7.124221 46 H 2.469225 5.640065 7.810070 5.651285 4.737350 47 H 5.836284 9.794278 11.659083 3.490957 8.896534 48 H 4.854568 7.550487 9.738314 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845172 4.491898 17 C 3.563909 3.640743 1.394828 3.624661 4.910496 18 C 3.672390 4.405032 5.888326 4.292733 2.217553 19 C 4.449006 4.387777 2.448857 4.867462 5.831144 20 C 4.741689 4.800295 2.438388 4.687051 6.166245 21 C 4.828882 2.528658 3.455459 6.032667 5.411099 22 C 3.915542 4.546476 6.180026 4.770695 2.436423 23 C 5.074823 5.075014 2.792774 5.196208 6.528079 24 C 4.939854 5.514867 7.018394 5.351137 3.585406 25 C 5.612362 3.474526 4.081993 6.530927 6.171121 26 C 6.159711 6.694643 8.324098 6.587930 4.722653 27 C 5.222590 5.699500 7.004517 5.437878 4.124353 28 C 7.352882 7.806923 9.420978 7.672609 5.972203 29 C 6.583860 6.968997 8.272486 6.705573 5.509121 30 C 7.536221 7.927363 9.399581 7.724849 6.301897 31 C 8.916898 9.250559 10.701071 9.038759 7.719117 32 H 1.093512 2.822679 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622860 34 H 2.745297 1.089039 2.864446 4.224428 3.066528 35 H 2.166711 4.187894 3.544129 1.090488 2.753589 36 H 2.171135 4.245990 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726466 38 H 3.223912 2.423015 2.715576 3.777946 3.753987 39 H 3.749005 3.882317 2.129819 3.624625 4.935217 40 H 5.163148 5.067390 3.424257 5.650341 6.474468 41 H 5.621927 5.709012 3.422469 5.387533 7.021654 42 H 4.986077 2.864565 3.751038 6.271505 5.564686 43 H 4.950588 5.417274 7.179491 5.814159 3.496140 44 H 6.467931 4.457618 4.880127 7.254463 7.021474 45 H 6.339204 6.913890 8.605726 6.862326 4.846743 46 H 4.577648 5.051755 6.142391 4.721021 3.722651 47 H 8.289025 8.733318 10.412795 8.629373 6.866490 48 H 7.050415 7.368149 8.507805 7.059143 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628677 6.794998 0.000000 19 C 1.383807 2.782882 7.990383 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505463 4.151540 6.832439 4.226513 4.784609 22 C 6.653271 7.278620 1.367481 8.008327 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897801 7.767527 1.475717 9.251497 9.140422 25 C 4.677912 4.178470 7.308233 5.290154 4.840818 26 C 9.121708 9.132129 2.510230 10.487121 10.499422 27 C 8.069256 7.525562 2.483456 9.376076 8.903926 28 C 10.310125 10.120150 3.780602 11.668330 11.500413 29 C 9.387506 8.690666 3.763104 10.676170 10.057465 30 C 10.430787 9.924647 4.269822 11.755855 11.302145 31 C 11.778241 11.143847 5.705175 13.088329 12.510930 32 H 2.753043 3.846048 4.310334 3.981412 4.815994 33 H 4.137737 4.473028 3.612473 5.461308 5.725209 34 H 2.924301 4.162974 4.688553 4.204468 5.161132 35 H 4.570983 3.833111 4.107392 5.593204 4.990933 36 H 3.385761 3.000766 5.355826 4.171966 3.851600 37 H 4.564677 4.627193 4.322446 5.532264 5.581772 38 H 3.997831 2.877104 4.909812 5.046631 4.191062 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405911 4.636705 7.082436 4.054151 5.150426 43 H 7.570223 8.315718 2.212043 8.914953 9.572484 44 H 5.562486 4.717732 8.035611 6.057848 5.271272 45 H 9.260538 9.533792 2.740515 10.626428 10.873824 46 H 7.291203 6.553964 2.671807 8.555932 7.924039 47 H 11.250129 11.155542 4.655327 12.615957 12.533511 48 H 9.712331 8.761009 4.630357 10.947202 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794162 8.841907 0.000000 24 C 7.834489 2.538387 9.781426 0.000000 25 C 2.090525 7.713341 5.337666 8.010204 0.000000 26 C 8.959481 3.032858 11.088841 1.400356 9.212443 27 C 7.902147 3.763370 9.718282 1.400137 7.715913 28 C 9.988463 4.412961 12.186722 2.421563 10.029652 29 C 9.048557 4.946554 10.948250 2.421653 8.669356 30 C 10.029697 5.208999 12.124599 2.794299 9.784460 31 C 11.260917 6.620430 13.396123 4.229676 10.863956 32 H 4.832245 4.221900 4.843601 5.693701 5.970241 33 H 3.240221 3.838546 6.111540 4.607132 3.883933 34 H 2.645196 4.510084 5.149833 5.945705 4.135850 35 H 6.341667 4.878600 5.739976 4.914665 6.512263 36 H 6.020836 5.792182 4.341076 6.411274 6.495008 37 H 6.910530 4.658434 5.957327 5.393481 7.551778 38 H 3.706805 5.654399 5.090492 5.583094 3.187848 39 H 4.603498 7.258907 3.369686 7.386746 4.193928 40 H 4.714025 8.513579 2.161183 9.971229 6.017742 41 H 5.591640 9.418320 2.143918 9.810262 5.318385 42 H 1.080340 6.927796 4.875609 8.203921 3.149902 43 H 7.620453 1.079855 9.811898 2.943067 8.517492 44 H 3.134654 8.551723 5.900658 8.601793 1.080361 45 H 9.176124 2.746002 11.343089 2.161946 9.653866 46 H 7.212864 4.024201 8.803124 2.146125 6.907911 47 H 10.888736 5.076793 13.182735 3.404427 10.992082 48 H 9.315826 5.884826 11.089138 3.404744 8.698436 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146844 8.074012 7.525287 8.390100 33 H 5.748049 4.815014 6.820921 6.052643 6.952373 34 H 7.011990 6.349737 8.218275 7.659155 8.504219 35 H 6.209188 4.755841 7.159631 5.936220 7.043520 36 H 7.668930 6.417783 8.736834 7.656002 8.732632 37 H 6.493936 5.651916 7.607672 6.898560 7.785616 38 H 6.942338 5.169711 7.782315 6.244723 7.480557 39 H 8.779723 6.966945 9.660041 8.039438 9.332349 40 H 11.148908 10.203324 12.378832 11.530645 12.554979 41 H 11.191972 9.446560 12.120308 10.521565 11.816804 42 H 9.260664 8.437851 10.372075 9.642102 10.546193 43 H 2.930858 4.299479 4.259552 5.300444 5.284325 44 H 9.807586 8.157106 10.517425 8.991278 10.145393 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266270 3.314921 0.000000 34 H 9.868251 2.595274 1.778606 0.000000 35 H 8.292831 3.058508 4.276897 4.727827 0.000000 36 H 10.020036 2.493837 4.742106 4.532874 1.776047 37 H 9.104531 2.475473 4.896661 4.856703 1.774496 38 H 8.646905 4.034885 2.568280 3.478299 3.477090 39 H 10.482643 4.300051 4.508520 4.619378 3.513604 40 H 13.914133 4.513236 6.141340 4.679414 6.470448 41 H 12.962097 5.791033 6.572841 6.161507 5.545223 42 H 11.825798 4.755021 3.634095 2.541517 6.740122 43 H 6.624518 5.157611 4.669506 5.284453 5.936719 44 H 11.129545 6.907433 4.773922 5.187480 7.119735 45 H 4.583949 6.830190 6.005052 7.066049 6.642543 46 H 4.598456 5.585185 4.269242 5.814591 3.952160 47 H 2.675067 8.948879 7.736452 9.076905 8.160394 48 H 2.675714 8.056723 6.502803 8.162290 6.180761 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139673 4.681537 2.399557 0.000000 40 H 4.982748 6.188886 6.023455 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247168 7.042445 4.523540 5.259588 4.309755 43 H 6.831115 5.625386 6.642804 8.316920 9.352776 44 H 7.182427 8.308152 3.712040 4.569615 6.816135 45 H 7.950391 6.657818 7.495615 9.291911 11.200515 46 H 5.623798 5.094770 4.210696 5.939497 9.435430 47 H 9.705777 8.494697 8.828898 10.721142 13.289271 48 H 7.925042 7.345172 6.299333 8.004443 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047909 0.000000 43 H 10.461526 7.598369 0.000000 44 H 5.549835 4.165655 9.358834 0.000000 45 H 11.635812 9.355256 2.296790 10.330643 0.000000 46 H 8.422873 7.817706 4.765065 7.319324 4.294304 47 H 13.173604 11.225808 4.717124 11.489938 2.455645 48 H 10.456949 10.003103 6.316394 8.897105 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195749827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774420038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3085 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3470 3240. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000458 -0.000002984 -0.000001958 2 9 0.000000312 -0.000002007 -0.000000368 3 9 -0.000000217 0.000001659 0.000000253 4 8 -0.000000191 0.000001421 0.000000565 5 7 0.000000138 -0.000000810 0.000002811 6 7 -0.000000049 -0.000000362 -0.000001410 7 7 -0.000000017 0.000000505 0.000003543 8 7 0.000000151 -0.000000760 0.000004869 9 7 -0.000000320 0.000001726 -0.000000251 10 6 -0.000000044 0.000000168 0.000000066 11 6 0.000000027 -0.000000347 -0.000001580 12 6 0.000000216 -0.000001180 0.000001299 13 6 -0.000000046 0.000000565 0.000000137 14 6 -0.000000184 0.000001023 -0.000002687 15 6 0.000000231 -0.000001039 -0.000001607 16 6 0.000000038 -0.000000524 -0.000000150 17 6 -0.000000304 0.000002040 0.000000433 18 6 0.000000110 -0.000001304 -0.000001544 19 6 0.000000060 -0.000000208 -0.000000060 20 6 -0.000000370 0.000002450 0.000000472 21 6 0.000000231 -0.000001428 0.000003546 22 6 0.000000384 -0.000002813 -0.000001722 23 6 -0.000000247 0.000001317 0.000000178 24 6 0.000000153 -0.000000635 -0.000001209 25 6 0.000000013 0.000000530 0.000004719 26 6 0.000000246 -0.000001539 -0.000001615 27 6 -0.000000154 0.000000862 -0.000000631 28 6 0.000000098 -0.000000901 -0.000001364 29 6 -0.000000206 0.000001462 -0.000000386 30 6 -0.000000142 0.000000586 -0.000000741 31 6 -0.000000114 0.000001262 -0.000000519 32 1 0.000000152 -0.000001212 -0.000001908 33 1 0.000000221 -0.000001281 0.000001394 34 1 0.000000354 -0.000002228 0.000000901 35 1 -0.000000326 0.000001875 -0.000002353 36 1 -0.000000257 0.000001502 -0.000002676 37 1 -0.000000143 0.000000610 -0.000003848 38 1 -0.000000238 0.000001534 0.000001631 39 1 -0.000000450 0.000002912 0.000000611 40 1 0.000000153 -0.000001075 -0.000000290 41 1 -0.000000542 0.000003607 0.000000687 42 1 0.000000452 -0.000002503 0.000003122 43 1 0.000000557 -0.000003750 -0.000001942 44 1 -0.000000142 0.000001392 0.000005618 45 1 0.000000368 -0.000002602 -0.000002151 46 1 -0.000000245 0.000001438 -0.000000337 47 1 0.000000219 -0.000001509 -0.000001670 48 1 -0.000000393 0.000002556 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 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= -2.23D-11 DEPred=-5.16D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.06982786D-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= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 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2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.233842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707141 2.595516 2 9 0 -3.549903 -0.986242 1.770203 3 9 0 -6.992735 -0.953899 -1.394676 4 8 0 -0.814902 0.232474 -1.269221 5 7 0 -2.113596 2.018081 0.699669 6 7 0 1.554229 -1.055086 0.250580 7 7 0 -1.845292 2.724885 -0.422801 8 7 0 -3.653237 3.571441 0.626069 9 7 0 8.627939 0.999036 -1.668080 10 6 0 -1.513029 -0.224063 -0.137169 11 6 0 -0.879504 -1.583712 0.285858 12 6 0 -1.361781 0.816086 1.000585 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817893 -2.562562 -0.891196 15 6 0 0.487905 -1.412404 0.896635 16 6 0 -3.943215 -0.798708 0.489566 17 6 0 -3.470736 -0.253386 -1.767725 18 6 0 2.656779 -0.986632 1.076198 19 6 0 -5.286719 -0.979859 0.211889 20 6 0 -4.810254 -0.424941 -2.099530 21 6 0 -3.197488 2.528926 1.301366 22 6 0 2.414570 -1.304210 2.384053 23 6 0 -5.696307 -0.785228 -1.097853 24 6 0 3.951395 -0.574439 0.500171 25 6 0 -2.795508 3.643939 -0.420682 26 6 0 5.149792 -0.724822 1.208851 27 6 0 3.986529 -0.017646 -0.784014 28 6 0 6.354425 -0.319828 0.656985 29 6 0 5.185954 0.388832 -1.347091 30 6 0 6.375605 0.240353 -0.625630 31 6 0 7.621247 0.659722 -1.202530 32 1 0 -1.532491 -2.000851 1.057461 33 1 0 -0.306854 1.078874 1.099836 34 1 0 -1.726891 0.428187 1.950447 35 1 0 -0.157120 -2.177667 -1.668628 36 1 0 -1.813191 -2.713651 -1.315796 37 1 0 -0.436485 -3.528713 -0.552624 38 1 0 -1.008377 1.180244 -1.368696 39 1 0 -2.756867 0.021746 -2.534261 40 1 0 -5.984100 -1.260575 0.990672 41 1 0 -5.164521 -0.283309 -3.113210 42 1 0 -3.605914 2.119125 2.213718 43 1 0 3.099177 -1.311073 3.219130 44 1 0 -2.864378 4.390470 -1.198583 45 1 0 5.150997 -1.172891 2.196291 46 1 0 3.059623 0.093935 -1.333914 47 1 0 7.278039 -0.440948 1.211329 48 1 0 5.205153 0.821677 -2.340820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602038 4.266568 6.291966 0.000000 5 N 5.072407 3.497854 6.084813 2.958297 0.000000 6 N 2.560201 5.325990 8.704465 3.095221 4.806140 7 N 5.961616 4.635454 6.401106 2.826701 1.353329 8 N 7.156758 4.700234 5.976150 4.774617 2.188342 9 N 9.349087 12.808707 15.744655 9.482297 11.046504 10 C 3.851486 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662324 2.937444 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855177 14 C 3.921580 4.126949 6.400778 2.820485 5.019161 15 C 1.745602 4.153147 7.837111 3.015603 4.309852 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245363 9.960895 4.363460 5.650359 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939793 3.563764 5.814002 4.190266 1.340830 22 C 1.715963 6.004403 10.143910 5.112465 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619190 11.113435 5.147762 6.598870 25 C 7.097426 5.177613 6.301230 4.034961 2.088925 26 C 4.707195 8.721707 12.420620 6.529536 7.780719 27 C 4.968483 8.016235 11.036019 4.832362 6.599774 28 C 6.081089 9.988948 13.518803 7.444095 8.784931 29 C 6.286965 9.376756 12.252578 6.003398 7.754167 30 C 6.760403 10.283981 13.443593 7.219257 8.774011 31 C 8.191661 11.676513 14.704053 8.447225 10.011527 32 H 2.776255 2.367992 6.076459 3.303956 4.076458 33 H 3.337245 3.902752 7.419958 2.566503 2.075225 34 H 3.340746 2.314405 6.389767 3.352057 2.059550 35 H 4.386969 4.975544 6.949697 2.530016 5.200089 36 H 4.788836 3.939987 5.470889 3.111013 5.151856 37 H 3.828915 4.642527 7.093880 3.847498 5.928563 38 H 5.213374 4.583199 6.353565 0.972417 2.490304 39 H 6.455409 4.491476 4.493675 2.327221 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398387 42 H 5.817875 3.137379 5.825336 4.845623 2.128279 43 H 2.453021 6.812868 11.102318 6.152060 6.678619 44 H 8.044406 6.180022 6.756039 4.636191 3.129739 45 H 4.441315 8.713327 12.665435 7.041078 8.074434 46 H 4.896158 7.381610 10.107005 3.877541 5.882176 47 H 6.782587 10.856059 14.515832 8.491309 9.721699 48 H 7.107836 9.839720 12.362699 6.143008 8.014989 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975920 2.255094 0.000000 9 N 7.611704 10.687275 12.755691 0.000000 10 C 3.201410 2.981321 4.423671 10.328548 0.000000 11 C 2.490732 4.472018 5.863867 10.043900 1.558509 12 C 3.544984 2.429676 3.603195 10.341652 1.548958 13 C 4.650865 3.361916 4.202159 11.775635 1.536027 14 C 3.033661 5.406666 6.925840 10.124834 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546496 16 C 5.508606 4.201119 4.381886 12.881041 2.574649 17 C 5.474172 3.649792 4.515845 12.163734 2.547977 18 C 1.379111 6.024202 7.797112 6.865034 4.409204 19 C 6.841471 5.096212 4.853261 14.179845 3.864428 20 C 6.813718 4.639377 4.973796 13.520314 3.842252 21 C 6.043850 2.199907 1.323091 12.288161 3.533516 22 C 2.313861 6.500651 7.980023 7.767282 4.790544 23 C 7.379795 5.254227 5.111419 14.446203 4.328699 24 C 2.457585 6.733424 8.662252 5.389545 5.512613 25 C 6.438296 1.321959 1.355227 11.791805 4.084920 26 C 3.735697 7.968311 9.812789 4.831762 6.815844 27 C 2.839498 6.454618 8.557798 4.833002 5.541313 28 C 4.873156 8.813148 10.737608 3.509159 7.908014 29 C 4.222189 7.466584 9.599669 3.510362 6.834905 30 C 5.068685 8.590529 10.641455 2.595248 7.917375 31 C 6.469993 9.720507 11.787106 1.159870 9.238565 32 H 3.327667 4.962016 5.977801 10.939023 2.141144 33 H 2.956121 2.719296 4.199479 9.354050 2.163952 34 H 3.981884 3.304716 3.917248 10.983720 2.197568 35 H 2.805755 5.332637 7.109199 9.341771 2.828502 36 H 4.067418 5.511456 6.830739 11.087170 2.770796 37 H 3.275196 6.411636 7.883464 10.193554 3.500324 38 H 3.766392 1.995259 4.085608 9.642668 1.934789 39 H 5.244088 3.549111 4.836476 11.459457 2.711752 40 H 7.577359 5.917054 5.377196 15.022865 4.726189 41 H 7.553300 5.225400 5.579004 13.927123 4.711021 42 H 6.368407 3.227688 2.152230 12.883715 3.923948 43 H 3.356289 7.348496 8.726855 7.732311 5.806788 44 H 7.160883 2.101082 2.149991 11.991480 4.924089 45 H 4.091015 8.426171 10.123676 5.633804 7.124224 46 H 2.469227 5.640055 7.810062 5.651285 4.737348 47 H 5.836283 9.794287 11.659099 3.490957 8.896537 48 H 4.854569 7.550482 9.738311 3.492778 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845168 4.491898 17 C 3.563910 3.640742 1.394828 3.624662 4.910496 18 C 3.672389 4.405036 5.888326 4.292732 2.217553 19 C 4.449005 4.387777 2.448857 4.867458 5.831145 20 C 4.741689 4.800294 2.438388 4.687050 6.166245 21 C 4.828882 2.528658 3.455457 6.032665 5.411101 22 C 3.915542 4.546479 6.180028 4.770694 2.436423 23 C 5.074823 5.075014 2.792774 5.196205 6.528079 24 C 4.939854 5.514873 7.018394 5.351135 3.585406 25 C 5.612362 3.474526 4.081994 6.530926 6.171121 26 C 6.159710 6.694652 8.324099 6.587925 4.722652 27 C 5.222592 5.699502 7.004517 5.437881 4.124354 28 C 7.352881 7.806933 9.420979 7.672605 5.972203 29 C 6.583861 6.969000 8.272486 6.705575 5.509121 30 C 7.536221 7.927370 9.399582 7.724848 6.301897 31 C 8.916898 9.250566 10.701072 9.038757 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066531 35 H 2.166711 4.187895 3.544127 1.090488 2.753589 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777947 3.753985 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163146 5.067391 3.424257 5.650335 6.474469 41 H 5.621928 5.709011 3.422469 5.387533 7.021654 42 H 4.986076 2.864566 3.751035 6.271503 5.564689 43 H 4.950588 5.417277 7.179493 5.814159 3.496140 44 H 6.467931 4.457618 4.880129 7.254463 7.021473 45 H 6.339202 6.913901 8.605728 6.862318 4.846741 46 H 4.577650 5.051753 6.142389 4.721028 3.722652 47 H 8.289024 8.733329 10.412796 8.629367 6.866489 48 H 7.050417 7.368151 8.507804 7.059147 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151535 6.832445 4.226513 4.784604 22 C 6.653273 7.278621 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767526 1.475717 9.251498 9.140421 25 C 4.677916 4.178469 7.308234 5.290159 4.840818 26 C 9.121711 9.132128 2.510230 10.487123 10.499421 27 C 8.069256 7.525560 2.483457 9.376076 8.903924 28 C 10.310128 10.120149 3.780602 11.668332 11.500412 29 C 9.387507 8.690665 3.763104 10.676170 10.057463 30 C 10.430789 9.924646 4.269821 11.755856 11.302144 31 C 11.778243 11.143846 5.705175 13.088331 12.510929 32 H 2.753042 3.846051 4.310334 3.981412 4.815996 33 H 4.137737 4.473028 3.612478 5.461308 5.725209 34 H 2.924301 4.162972 4.688559 4.204468 5.161130 35 H 4.570978 3.833110 4.107391 5.593199 4.990930 36 H 3.385755 3.000767 5.355825 4.171960 3.851600 37 H 4.564673 4.627194 4.322444 5.532260 5.581772 38 H 3.997833 2.877105 4.909809 5.046633 4.191063 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405910 4.636698 7.082444 4.054149 5.150419 43 H 7.570225 8.315719 2.212043 8.914956 9.572485 44 H 5.562491 4.717731 8.035610 6.057854 5.271273 45 H 9.260541 9.533792 2.740515 10.626430 10.873823 46 H 7.291202 6.553961 2.671807 8.555931 7.924037 47 H 11.250132 11.155541 4.655327 12.615960 12.533510 48 H 9.712331 8.761007 4.630357 10.947202 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794159 8.841908 0.000000 24 C 7.834496 2.538387 9.781425 0.000000 25 C 2.090525 7.713342 5.337670 8.010206 0.000000 26 C 8.959494 3.032858 11.088842 1.400356 9.212451 27 C 7.902148 3.763369 9.718281 1.400137 7.715909 28 C 9.988477 4.412961 12.186722 2.421563 10.029661 29 C 9.048560 4.946554 10.948249 2.421653 8.669354 30 C 10.029706 5.208998 12.124598 2.794299 9.784464 31 C 11.260927 6.620430 13.396123 4.229676 10.863961 32 H 4.832244 4.221900 4.843603 5.693701 5.970241 33 H 3.240221 3.838548 6.111540 4.607139 3.883933 34 H 2.645197 4.510090 5.149832 5.945712 4.135850 35 H 6.341666 4.878599 5.739971 4.914664 6.512262 36 H 6.020833 5.792181 4.341072 6.411273 6.495008 37 H 6.910529 4.658433 5.957325 5.393479 7.551778 38 H 3.706803 5.654396 5.090494 5.583092 3.187846 39 H 4.603492 7.258907 3.369686 7.386745 4.193923 40 H 4.714028 8.513582 2.161183 9.971231 6.017749 41 H 5.591634 9.418320 2.143918 9.810261 5.318384 42 H 1.080340 6.927804 4.875604 8.203930 3.149902 43 H 7.620459 1.079855 9.811901 2.943067 8.517493 44 H 3.134654 8.551722 5.900662 8.601794 1.080361 45 H 9.176140 2.746003 11.343090 2.161946 9.653878 46 H 7.212859 4.024199 8.803122 2.146125 6.907900 47 H 10.888753 5.076793 13.182735 3.404427 10.992094 48 H 9.315825 5.884825 11.089136 3.404744 8.698430 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525288 8.390100 33 H 5.748060 4.815016 6.820932 6.052648 6.952381 34 H 7.012002 6.349741 8.218286 7.659160 8.504228 35 H 6.209183 4.755844 7.159626 5.936222 7.043519 36 H 7.668925 6.417786 8.736830 7.656004 8.732631 37 H 6.493928 5.651919 7.607664 6.898562 7.785613 38 H 6.942339 5.169707 7.782316 6.244720 7.480557 39 H 8.779721 6.966943 9.660039 8.039435 9.332347 40 H 11.148910 10.203324 12.378835 11.530645 12.554980 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260680 8.437854 10.372091 9.642107 10.546204 43 H 2.930859 4.299478 4.259553 5.300442 5.284324 44 H 9.807593 8.157100 10.517431 8.991274 10.145395 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266279 3.314919 0.000000 34 H 9.868260 2.595272 1.778606 0.000000 35 H 8.292829 3.058508 4.276900 4.727828 0.000000 36 H 10.020035 2.493837 4.742107 4.532872 1.776047 37 H 9.104528 2.475473 4.896661 4.856703 1.774496 38 H 8.646905 4.034885 2.568280 3.478298 3.477091 39 H 10.482642 4.300054 4.508519 4.619377 3.513605 40 H 13.914135 4.513235 6.141341 4.679414 6.470443 41 H 12.962094 5.791036 6.572841 6.161505 5.545221 42 H 11.825810 4.755020 3.634096 2.541518 6.740120 43 H 6.624518 5.157611 4.669507 5.284460 5.936719 44 H 11.129548 6.907434 4.773921 5.187480 7.119734 45 H 4.583949 6.830188 6.005064 7.066062 6.642535 46 H 4.598456 5.585187 4.269240 5.814591 3.952169 47 H 2.675067 8.948877 7.736465 9.076919 8.160387 48 H 2.675714 8.056725 6.502806 8.162294 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139678 4.681540 2.399558 0.000000 40 H 4.982741 6.188881 6.023457 4.948185 0.000000 41 H 4.513167 6.280412 4.739077 2.495003 4.297512 42 H 6.247163 7.042443 4.523537 5.259580 4.309755 43 H 6.831115 5.625385 6.642801 8.316920 9.352780 44 H 7.182428 8.308152 3.712038 4.569611 6.816143 45 H 7.950384 6.657807 7.495616 9.291910 11.200518 46 H 5.623805 5.094778 4.210688 5.939494 9.435429 47 H 9.705771 8.494687 8.828900 10.721141 13.289274 48 H 7.925047 7.345177 6.299329 8.004440 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461526 7.598379 0.000000 44 H 5.549834 4.165655 9.358833 0.000000 45 H 11.635810 9.355275 2.296794 10.330653 0.000000 46 H 8.422870 7.817703 4.765063 7.319311 4.294304 47 H 13.173602 11.225827 4.717125 11.489948 2.455646 48 H 10.456946 10.003104 6.316391 8.897096 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833450 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4194085680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772755899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2817 2625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003017 -0.000001970 2 9 0.000000302 -0.000001991 -0.000000400 3 9 -0.000000217 0.000001677 0.000000259 4 8 -0.000000203 0.000001425 0.000000533 5 7 0.000000221 -0.000000882 0.000002742 6 7 0.000000085 -0.000000332 -0.000001361 7 7 -0.000000051 0.000000509 0.000003579 8 7 0.000000180 -0.000000651 0.000004816 9 7 -0.000000305 0.000001745 -0.000000251 10 6 -0.000000020 0.000000161 0.000000106 11 6 0.000000011 -0.000000353 -0.000001562 12 6 0.000000202 -0.000001140 0.000001309 13 6 -0.000000059 0.000000564 0.000000131 14 6 -0.000000181 0.000001005 -0.000002675 15 6 0.000000130 -0.000001063 -0.000001593 16 6 0.000000019 -0.000000540 -0.000000098 17 6 -0.000000299 0.000002033 0.000000429 18 6 0.000000156 -0.000001331 -0.000001505 19 6 0.000000087 -0.000000185 -0.000000061 20 6 -0.000000385 0.000002436 0.000000477 21 6 0.000000262 -0.000001411 0.000003545 22 6 0.000000407 -0.000002758 -0.000001835 23 6 -0.000000242 0.000001310 0.000000169 24 6 0.000000083 -0.000000649 -0.000001251 25 6 -0.000000055 0.000000469 0.000004746 26 6 0.000000204 -0.000001466 -0.000001627 27 6 -0.000000129 0.000000780 -0.000000612 28 6 0.000000117 -0.000000881 -0.000001304 29 6 -0.000000308 0.000001420 -0.000000407 30 6 -0.000000194 0.000000562 -0.000000686 31 6 -0.000000026 0.000001280 -0.000000565 32 1 0.000000156 -0.000001211 -0.000001920 33 1 0.000000218 -0.000001284 0.000001396 34 1 0.000000352 -0.000002230 0.000000891 35 1 -0.000000313 0.000001886 -0.000002365 36 1 -0.000000266 0.000001500 -0.000002680 37 1 -0.000000142 0.000000612 -0.000003853 38 1 -0.000000245 0.000001549 0.000001615 39 1 -0.000000438 0.000002909 0.000000601 40 1 0.000000153 -0.000001067 -0.000000292 41 1 -0.000000540 0.000003607 0.000000686 42 1 0.000000428 -0.000002524 0.000003176 43 1 0.000000548 -0.000003744 -0.000001942 44 1 -0.000000138 0.000001377 0.000005634 45 1 0.000000373 -0.000002611 -0.000002139 46 1 -0.000000220 0.000001446 -0.000000322 47 1 0.000000222 -0.000001508 -0.000001684 48 1 -0.000000381 0.000002572 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001544 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 0.000000023 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= -1.23D-11 DEPred=-1.23D-12 R= 9.95D+00 Trust test= 9.95D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.23326386D-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= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35950 -0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 -0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 0.00000 0.00000 0.00000 0.00000 -1.02912 D11 1.05639 0.00000 0.00000 0.00000 0.00000 1.05639 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97102 0.00000 0.00000 0.00001 0.00001 1.97102 D14 -2.22666 0.00000 0.00000 0.00000 0.00000 -2.22665 D15 -0.16273 0.00000 0.00000 0.00000 0.00000 -0.16273 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11916 -0.00000 0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13915 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 0.00000 0.00000 0.00000 0.00000 1.25403 D32 -2.98332 -0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 0.00000 0.00000 0.00000 0.00000 -0.81661 D35 1.22922 -0.00000 0.00000 0.00000 0.00000 1.22923 D36 1.17953 0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 -0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 0.00000 0.00000 1.20275 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90422 D45 -0.88652 0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00000 0.00000 0.06873 D50 1.15333 -0.00000 0.00000 0.00000 0.00000 1.15334 D51 -1.99377 -0.00000 0.00000 0.00000 0.00000 -1.99377 D52 -0.96529 0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 -0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98364 -0.00000 0.00000 0.00000 0.00000 -0.98364 D56 -3.07194 -0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93039 -0.00000 0.00000 -0.00000 -0.00000 1.93039 D64 -1.22045 -0.00000 0.00000 -0.00000 -0.00000 -1.22045 D65 -2.17189 -0.00000 0.00000 -0.00000 -0.00000 -2.17189 D66 0.96045 -0.00000 0.00000 -0.00000 -0.00000 0.96045 D67 -0.10448 -0.00000 0.00000 -0.00000 -0.00000 -0.10448 D68 3.02786 0.00000 0.00000 -0.00000 -0.00000 3.02786 D69 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D70 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D71 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D74 0.01549 0.00000 0.00000 0.00000 0.00000 0.01549 D75 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13836 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12317 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D89 -2.92759 -0.00000 0.00000 -0.00003 -0.00003 -2.92761 D90 0.21569 -0.00000 0.00000 -0.00002 -0.00002 0.21567 D91 0.22894 -0.00000 0.00000 -0.00003 -0.00003 0.22891 D92 -2.91097 -0.00000 0.00000 -0.00002 -0.00002 -2.91100 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? 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=-4.129342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707146 2.595511 2 9 0 -3.549903 -0.986237 1.770203 3 9 0 -6.992736 -0.953891 -1.394675 4 8 0 -0.814903 0.232476 -1.269223 5 7 0 -2.113595 2.018078 0.699674 6 7 0 1.554230 -1.055090 0.250577 7 7 0 -1.845298 2.724883 -0.422797 8 7 0 -3.653235 3.571439 0.626086 9 7 0 8.627939 0.999039 -1.668077 10 6 0 -1.513029 -0.224063 -0.137172 11 6 0 -0.879504 -1.583713 0.285851 12 6 0 -1.361778 0.816083 1.000585 13 6 0 -2.998514 -0.432732 -0.467578 14 6 0 -0.817893 -2.562560 -0.891206 15 6 0 0.487905 -1.412408 0.896630 16 6 0 -3.943215 -0.798704 0.489566 17 6 0 -3.470736 -0.253385 -1.767727 18 6 0 2.656779 -0.986635 1.076196 19 6 0 -5.286719 -0.979852 0.211890 20 6 0 -4.810255 -0.424938 -2.099531 21 6 0 -3.197482 2.528924 1.301380 22 6 0 2.414568 -1.304214 2.384050 23 6 0 -5.696308 -0.785222 -1.097853 24 6 0 3.951395 -0.574441 0.500171 25 6 0 -2.795514 3.643938 -0.420671 26 6 0 5.149788 -0.724796 1.208863 27 6 0 3.986533 -0.017675 -0.784026 28 6 0 6.354421 -0.319801 0.656998 29 6 0 5.185958 0.388804 -1.347102 30 6 0 6.375605 0.240353 -0.625629 31 6 0 7.621248 0.659723 -1.202528 32 1 0 -1.532492 -2.000855 1.057453 33 1 0 -0.306850 1.078872 1.099833 34 1 0 -1.726884 0.428182 1.950447 35 1 0 -0.157118 -2.177662 -1.668635 36 1 0 -1.813190 -2.713647 -1.315806 37 1 0 -0.436485 -3.528713 -0.552636 38 1 0 -1.008380 1.180245 -1.368698 39 1 0 -2.756867 0.021744 -2.534263 40 1 0 -5.984101 -1.260566 0.990672 41 1 0 -5.164521 -0.283307 -3.113211 42 1 0 -3.605902 2.119122 2.213734 43 1 0 3.099173 -1.311078 3.219129 44 1 0 -2.864389 4.390469 -1.198570 45 1 0 5.150990 -1.172843 2.196313 46 1 0 3.059630 0.093886 -1.333936 47 1 0 7.278032 -0.440900 1.211352 48 1 0 5.205160 0.821628 -2.340840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602038 4.266568 6.291966 0.000000 5 N 5.072403 3.497846 6.084811 2.958299 0.000000 6 N 2.560200 5.325991 8.704466 3.095223 4.806140 7 N 5.961615 4.635444 6.401097 2.826702 1.353329 8 N 7.156752 4.700223 5.976149 4.774621 2.188342 9 N 9.349088 12.808706 15.744656 9.482297 11.046503 10 C 3.851485 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371221 2.391856 3.829769 12 C 3.662320 2.937441 6.370068 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419358 2.855176 14 C 3.921581 4.126956 6.400781 2.820484 5.019161 15 C 1.745602 4.153149 7.837111 3.015604 4.309851 16 C 5.232675 1.352736 3.588040 3.734034 3.365400 17 C 6.249059 3.613902 3.610313 2.745545 3.617933 18 C 2.534771 6.245362 9.960894 4.363461 5.650356 19 C 6.540177 2.333433 2.343548 4.864214 4.392521 20 C 7.397004 4.108330 2.353686 4.133333 4.590844 21 C 5.939786 3.563755 5.814006 4.190269 1.340830 22 C 1.715963 6.004401 10.143908 5.112465 5.863361 23 C 7.495020 3.587925 1.340626 4.989308 4.891363 24 C 3.982237 7.619189 11.113435 5.147763 6.598868 25 C 7.097424 5.177601 6.301222 4.034964 2.088925 26 C 4.707195 8.721702 12.420620 6.529534 7.780704 27 C 4.968484 8.016238 11.036020 4.832367 6.599788 28 C 6.081089 9.988944 13.518803 7.444094 8.784918 29 C 6.286966 9.376759 12.252579 6.003402 7.754179 30 C 6.760403 10.283980 13.443594 7.219257 8.774010 31 C 8.191662 11.676512 14.704054 8.447226 10.011526 32 H 2.776255 2.367997 6.076458 3.303956 4.076457 33 H 3.337245 3.902751 7.419958 2.566502 2.075226 34 H 3.340738 2.314404 6.389770 3.352057 2.059550 35 H 4.386970 4.975549 6.949701 2.530015 5.200089 36 H 4.788837 3.939996 5.470892 3.111011 5.151857 37 H 3.828917 4.642535 7.093882 3.847498 5.928563 38 H 5.213376 4.583196 6.353560 0.972417 2.490306 39 H 6.455407 4.491476 4.493675 2.327221 3.854542 40 H 6.946826 2.570650 2.607926 5.835830 5.080847 41 H 8.349686 5.191227 2.597194 4.752421 5.398390 42 H 5.817864 3.137373 5.825347 4.845627 2.128279 43 H 2.453020 6.812864 11.102315 6.152061 6.678613 44 H 8.044405 6.180009 6.756027 4.636193 3.129738 45 H 4.441315 8.713320 12.665435 7.041075 8.074410 46 H 4.896159 7.381617 10.107007 3.877550 5.882205 47 H 6.782586 10.856053 14.515831 8.491306 9.721678 48 H 7.107837 9.839725 12.362701 6.143014 8.015010 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975920 2.255094 0.000000 9 N 7.611704 10.687280 12.755692 0.000000 10 C 3.201410 2.981320 4.423673 10.328547 0.000000 11 C 2.490733 4.472018 5.863867 10.043900 1.558509 12 C 3.544982 2.429676 3.603195 10.341648 1.548958 13 C 4.650865 3.361911 4.202160 11.775635 1.536027 14 C 3.033661 5.406664 6.925842 10.124833 2.553497 15 C 1.296961 4.929695 6.485442 8.868650 2.546496 16 C 5.508607 4.201110 4.381881 12.881041 2.574649 17 C 5.474172 3.649790 4.515853 12.163735 2.547977 18 C 1.379111 6.024205 7.797109 6.865034 4.409203 19 C 6.841472 5.096201 4.853255 14.179845 3.864428 20 C 6.813719 4.639373 4.973803 13.520315 3.842252 21 C 6.043848 2.199906 1.323091 12.288158 3.533518 22 C 2.313861 6.500652 7.980016 7.767284 4.790543 23 C 7.379796 5.254219 5.111420 14.446204 4.328699 24 C 2.457585 6.733429 8.662250 5.389546 5.512613 25 C 6.438300 1.321959 1.355227 11.791811 4.084920 26 C 3.735699 7.968302 9.812771 4.831762 6.815840 27 C 2.839495 6.454639 8.557816 4.833002 5.541317 28 C 4.873157 8.813141 10.737592 3.509159 7.908011 29 C 4.222187 7.466604 9.599686 3.510363 6.834908 30 C 5.068685 8.590535 10.641455 2.595248 7.917374 31 C 6.469993 9.720512 11.787107 1.159870 9.238564 32 H 3.327667 4.962014 5.977800 10.939023 2.141144 33 H 2.956120 2.719298 4.199479 9.354045 2.163951 34 H 3.981879 3.304716 3.917247 10.983714 2.197569 35 H 2.805755 5.332637 7.109202 9.341770 2.828502 36 H 4.067418 5.511452 6.830741 11.087169 2.770795 37 H 3.275196 6.411636 7.883465 10.193553 3.500324 38 H 3.766397 1.995261 4.085612 9.642672 1.934789 39 H 5.244088 3.549113 4.836488 11.459458 2.711752 40 H 7.577360 5.917042 5.377187 15.022865 4.726189 41 H 7.553300 5.225397 5.579014 13.927124 4.711021 42 H 6.368403 3.227688 2.152230 12.883708 3.923951 43 H 3.356289 7.348497 8.726847 7.732314 5.806786 44 H 7.160889 2.101082 2.149990 11.991490 4.924088 45 H 4.091020 8.426153 10.123646 5.633804 7.124218 46 H 2.469222 5.640092 7.810097 5.651285 4.737356 47 H 5.836285 9.794272 11.659073 3.490958 8.896532 48 H 4.854566 7.550512 9.738341 3.492779 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869876 2.494857 0.000000 16 C 3.169237 3.087474 1.393743 3.845173 4.491899 17 C 3.563908 3.640744 1.394828 3.624659 4.910495 18 C 3.672390 4.405032 5.888326 4.292732 2.217553 19 C 4.449007 4.387777 2.448857 4.867463 5.831145 20 C 4.741688 4.800296 2.438388 4.687049 6.166244 21 C 4.828882 2.528658 3.455460 6.032668 5.411099 22 C 3.915542 4.546474 6.180026 4.770695 2.436423 23 C 5.074823 5.075014 2.792774 5.196207 6.528079 24 C 4.939854 5.514869 7.018394 5.351135 3.585406 25 C 5.612362 3.474526 4.081991 6.530926 6.171122 26 C 6.159713 6.694638 8.324097 6.587934 4.722654 27 C 5.222589 5.699510 7.004519 5.437870 4.124352 28 C 7.352883 7.806920 9.420977 7.672612 5.972204 29 C 6.583859 6.969006 8.272488 6.705566 5.509120 30 C 7.536221 7.927366 9.399582 7.724847 6.301897 31 C 8.916898 9.250563 10.701072 9.038756 7.719118 32 H 1.093512 2.822679 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181557 2.622861 34 H 2.745296 1.089039 2.864447 4.224428 3.066527 35 H 2.166711 4.187894 3.544129 1.090488 2.753589 36 H 2.171135 4.245991 2.706854 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223912 2.423016 2.715574 3.777946 3.753988 39 H 3.749004 3.882319 2.129819 3.624622 4.935216 40 H 5.163149 5.067390 3.424257 5.650342 6.474470 41 H 5.621926 5.709013 3.422469 5.387530 7.021653 42 H 4.986077 2.864565 3.751041 6.271506 5.564685 43 H 4.950588 5.417272 7.179490 5.814160 3.496140 44 H 6.467931 4.457618 4.880124 7.254462 7.021475 45 H 6.339207 6.913880 8.605725 6.862336 4.846745 46 H 4.577644 5.051772 6.142394 4.721005 3.722649 47 H 8.289027 8.733312 10.412793 8.629379 6.866491 48 H 7.050413 7.368163 8.507808 7.059131 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794997 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151545 6.832440 4.226512 4.784613 22 C 6.653271 7.278619 1.367481 8.008328 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767526 1.475717 9.251498 9.140422 25 C 4.677907 4.178470 7.308236 5.290148 4.840817 26 C 9.121708 9.132128 2.510231 10.487121 10.499421 27 C 8.069259 7.525562 2.483457 9.376078 8.903925 28 C 10.310125 10.120148 3.780602 11.668330 11.500412 29 C 9.387509 8.690666 3.763105 10.676172 10.057465 30 C 10.430788 9.924646 4.269822 11.755856 11.302144 31 C 11.778242 11.143847 5.705176 13.088331 12.510930 32 H 2.753044 3.846048 4.310334 3.981413 4.815993 33 H 4.137737 4.473028 3.612474 5.461308 5.725210 34 H 2.924302 4.162976 4.688552 4.204470 5.161134 35 H 4.570983 3.833109 4.107391 5.593204 4.990931 36 H 3.385762 3.000764 5.355826 4.171967 3.851598 37 H 4.564678 4.627191 4.322446 5.532265 5.581770 38 H 3.997829 2.877102 4.909813 5.046629 4.191060 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405913 4.636711 7.082435 4.054154 5.150433 43 H 7.570222 8.315717 2.212043 8.914953 9.572483 44 H 5.562480 4.717730 8.035614 6.057841 5.271269 45 H 9.260536 9.533791 2.740516 10.626428 10.873824 46 H 7.291208 6.553965 2.671807 8.555935 7.924039 47 H 11.250128 11.155540 4.655327 12.615956 12.533510 48 H 9.712334 8.761009 4.630357 10.947205 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881877 0.000000 23 C 4.794164 8.841906 0.000000 24 C 7.834491 2.538387 9.781426 0.000000 25 C 2.090524 7.713340 5.337662 8.010209 0.000000 26 C 8.959474 3.032857 11.088841 1.400356 9.212440 27 C 7.902161 3.763371 9.718283 1.400137 7.715931 28 C 9.988459 4.412960 12.186722 2.421563 10.029651 29 C 9.048571 4.946556 10.948250 2.421653 8.669375 30 C 10.029702 5.208999 12.124599 2.794299 9.784469 31 C 11.260923 6.620431 13.396123 4.229676 10.863966 32 H 4.832244 4.221901 4.843601 5.693701 5.970239 33 H 3.240220 3.838545 6.111540 4.607135 3.883934 34 H 2.645196 4.510081 5.149835 5.945705 4.135850 35 H 6.341668 4.878600 5.739975 4.914664 6.512264 36 H 6.020837 5.792182 4.341075 6.411273 6.495007 37 H 6.910531 4.658435 5.957327 5.393479 7.551778 38 H 3.706806 5.654399 5.090490 5.583096 3.187849 39 H 4.603504 7.258905 3.369686 7.386745 4.193931 40 H 4.714023 8.513580 2.161183 9.971231 6.017735 41 H 5.591645 9.418319 2.143918 9.810261 5.318385 42 H 1.080340 6.927791 4.875614 8.203921 3.149902 43 H 7.620449 1.079855 9.811898 2.943068 8.517491 44 H 3.134654 8.551723 5.900652 8.601800 1.080361 45 H 9.176109 2.746000 11.343089 2.161946 9.653855 46 H 7.212888 4.024203 8.803125 2.146125 6.907940 47 H 10.888726 5.076792 13.182734 3.404427 10.992075 48 H 9.315848 5.884828 11.089139 3.404744 8.698464 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146843 8.074013 7.525285 8.390100 33 H 5.748044 4.815026 6.820917 6.052655 6.952377 34 H 7.011985 6.349745 8.218271 7.659163 8.504221 35 H 6.209193 4.755831 7.159634 5.936211 7.043517 36 H 7.668934 6.417775 8.736837 7.655995 8.732630 37 H 6.493942 5.651904 7.607676 6.898549 7.785612 38 H 6.942337 5.169721 7.782315 6.244732 7.480561 39 H 8.779721 6.966945 9.660039 8.039437 9.332348 40 H 11.148908 10.203326 12.378832 11.530647 12.554980 41 H 11.191971 9.446558 12.120307 10.521564 11.816802 42 H 9.260656 8.437863 10.372068 9.642114 10.546196 43 H 2.930856 4.299482 4.259552 5.300447 5.284327 44 H 9.807584 8.157126 10.517425 8.991300 10.145404 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266274 3.314922 0.000000 34 H 9.868254 2.595273 1.778606 0.000000 35 H 8.292828 3.058508 4.276897 4.727827 0.000000 36 H 10.020034 2.493837 4.742106 4.532874 1.776047 37 H 9.104527 2.475473 4.896661 4.856703 1.774496 38 H 8.646909 4.034885 2.568281 3.478300 3.477090 39 H 10.482643 4.300049 4.508520 4.619380 3.513601 40 H 13.914135 4.513237 6.141340 4.679415 6.470449 41 H 12.962095 5.791032 6.572841 6.161509 5.545220 42 H 11.825802 4.755021 3.634094 2.541517 6.740123 43 H 6.624520 5.157611 4.669504 5.284450 5.936720 44 H 11.129558 6.907432 4.773923 5.187480 7.119735 45 H 4.583949 6.830193 6.005040 7.066038 6.642553 46 H 4.598456 5.585182 4.269264 5.814606 3.952142 47 H 2.675067 8.948881 7.736444 9.076898 8.160400 48 H 2.675715 8.056721 6.502820 8.162303 6.180747 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139670 4.681534 2.399556 0.000000 40 H 4.982749 6.188888 6.023453 4.948185 0.000000 41 H 4.513163 6.280409 4.739074 2.495003 4.297512 42 H 6.247170 7.042445 4.523541 5.259594 4.309756 43 H 6.831116 5.625388 6.642803 8.316918 9.352777 44 H 7.182425 8.308152 3.712041 4.569616 6.816127 45 H 7.950400 6.657832 7.495610 9.291910 11.200515 46 H 5.623784 5.094749 4.210712 5.939497 9.435434 47 H 9.705783 8.494705 8.828895 10.721141 13.289271 48 H 7.925030 7.345155 6.299345 8.004442 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047917 0.000000 43 H 10.461524 7.598363 0.000000 44 H 5.549832 4.165655 9.358834 0.000000 45 H 11.635811 9.355239 2.296784 10.330633 0.000000 46 H 8.422871 7.817727 4.765069 7.319354 4.294304 47 H 13.173603 11.225796 4.717122 11.489932 2.455645 48 H 10.456947 10.003122 6.316397 8.897136 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195473245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774143448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2598 192. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000441 -0.000002983 -0.000001998 2 9 0.000000300 -0.000002003 -0.000000402 3 9 -0.000000277 0.000001655 0.000000234 4 8 -0.000000212 0.000001453 0.000000516 5 7 0.000000123 -0.000000751 0.000002774 6 7 0.000000003 -0.000000376 -0.000001410 7 7 -0.000000003 0.000000506 0.000003678 8 7 0.000000070 -0.000000691 0.000004802 9 7 -0.000000187 0.000001762 -0.000000323 10 6 -0.000000057 0.000000163 0.000000140 11 6 0.000000058 -0.000000351 -0.000001554 12 6 0.000000173 -0.000001103 0.000001258 13 6 -0.000000113 0.000000531 0.000000151 14 6 -0.000000190 0.000001010 -0.000002678 15 6 0.000000108 -0.000001048 -0.000001571 16 6 0.000000139 -0.000000511 -0.000000170 17 6 -0.000000291 0.000002060 0.000000469 18 6 0.000000181 -0.000001306 -0.000001468 19 6 0.000000017 -0.000000215 -0.000000086 20 6 -0.000000355 0.000002455 0.000000445 21 6 0.000000366 -0.000001602 0.000003537 22 6 0.000000391 -0.000002777 -0.000001776 23 6 -0.000000192 0.000001301 0.000000243 24 6 0.000000114 -0.000000649 -0.000001235 25 6 0.000000044 0.000000512 0.000004693 26 6 0.000000248 -0.000001558 -0.000001655 27 6 -0.000000112 0.000000916 -0.000000616 28 6 0.000000157 -0.000000874 -0.000001609 29 6 -0.000000068 0.000001514 -0.000000252 30 6 0.000000020 0.000000622 -0.000000788 31 6 -0.000000566 0.000001123 -0.000000302 32 1 0.000000184 -0.000001223 -0.000001917 33 1 0.000000199 -0.000001289 0.000001393 34 1 0.000000361 -0.000002233 0.000000883 35 1 -0.000000327 0.000001871 -0.000002352 36 1 -0.000000261 0.000001499 -0.000002678 37 1 -0.000000143 0.000000604 -0.000003851 38 1 -0.000000208 0.000001536 0.000001628 39 1 -0.000000448 0.000002929 0.000000621 40 1 0.000000163 -0.000001089 -0.000000285 41 1 -0.000000552 0.000003612 0.000000685 42 1 0.000000404 -0.000002508 0.000003143 43 1 0.000000563 -0.000003750 -0.000001942 44 1 -0.000000141 0.000001411 0.000005621 45 1 0.000000373 -0.000002708 -0.000002165 46 1 -0.000000263 0.000001531 -0.000000298 47 1 0.000000189 -0.000001613 -0.000001717 48 1 -0.000000423 0.000002633 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000129 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.41D-11 DEPred=-4.13D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.37433809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10912 0.89088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18377 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 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0.00000 -0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84004 -0.00000 0.00000 -0.00000 0.00000 -2.84003 D6 -0.75447 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 -0.00000 0.00000 0.00956 D104 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.309083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707142 2.595515 2 9 0 -3.549903 -0.986238 1.770204 3 9 0 -6.992735 -0.953897 -1.394675 4 8 0 -0.814902 0.232474 -1.269222 5 7 0 -2.113596 2.018080 0.699669 6 7 0 1.554230 -1.055087 0.250580 7 7 0 -1.845295 2.724884 -0.422802 8 7 0 -3.653238 3.571440 0.626072 9 7 0 8.627939 0.999037 -1.668078 10 6 0 -1.513029 -0.224062 -0.137170 11 6 0 -0.879504 -1.583712 0.285856 12 6 0 -1.361780 0.816086 1.000584 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817893 -2.562561 -0.891199 15 6 0 0.487905 -1.412404 0.896634 16 6 0 -3.943215 -0.798706 0.489567 17 6 0 -3.470736 -0.253387 -1.767726 18 6 0 2.656779 -0.986632 1.076198 19 6 0 -5.286719 -0.979856 0.211890 20 6 0 -4.810254 -0.424942 -2.099530 21 6 0 -3.197487 2.528925 1.301369 22 6 0 2.414570 -1.304211 2.384052 23 6 0 -5.696308 -0.785226 -1.097852 24 6 0 3.951396 -0.574439 0.500171 25 6 0 -2.795512 3.643938 -0.420681 26 6 0 5.149792 -0.724820 1.208853 27 6 0 3.986529 -0.017649 -0.784015 28 6 0 6.354424 -0.319825 0.656987 29 6 0 5.185955 0.388829 -1.347092 30 6 0 6.375605 0.240353 -0.625629 31 6 0 7.621248 0.659722 -1.202529 32 1 0 -1.532491 -2.000851 1.057459 33 1 0 -0.306852 1.078875 1.099834 34 1 0 -1.726888 0.428187 1.950446 35 1 0 -0.157119 -2.177666 -1.668629 36 1 0 -1.813190 -2.713650 -1.315798 37 1 0 -0.436485 -3.528713 -0.552626 38 1 0 -1.008379 1.180244 -1.368698 39 1 0 -2.756867 0.021743 -2.534262 40 1 0 -5.984100 -1.260570 0.990673 41 1 0 -5.164521 -0.283311 -3.113210 42 1 0 -3.605911 2.119124 2.213722 43 1 0 3.099176 -1.311073 3.219130 44 1 0 -2.864384 4.390468 -1.198582 45 1 0 5.150996 -1.172887 2.196293 46 1 0 3.059624 0.093930 -1.333916 47 1 0 7.278038 -0.440944 1.211332 48 1 0 5.205154 0.821673 -2.340821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602038 4.266568 6.291966 0.000000 5 N 5.072406 3.497850 6.084812 2.958298 0.000000 6 N 2.560201 5.325990 8.704465 3.095222 4.806140 7 N 5.961617 4.635450 6.401103 2.826702 1.353329 8 N 7.156757 4.700228 5.976147 4.774618 2.188342 9 N 9.349087 12.808706 15.744656 9.482297 11.046504 10 C 3.851486 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371220 2.391856 3.829769 12 C 3.662323 2.937443 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126953 6.400779 2.820485 5.019161 15 C 1.745602 4.153148 7.837111 3.015604 4.309852 16 C 5.232676 1.352736 3.588040 3.734034 3.365402 17 C 6.249060 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245362 9.960894 4.363461 5.650358 19 C 6.540178 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133333 4.590843 21 C 5.939791 3.563759 5.814002 4.190267 1.340830 22 C 1.715963 6.004403 10.143909 5.112466 5.863364 23 C 7.495021 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619189 11.113435 5.147763 6.598869 25 C 7.097426 5.177607 6.301225 4.034962 2.088925 26 C 4.707195 8.721706 12.420620 6.529537 7.780718 27 C 4.968483 8.016234 11.036019 4.832363 6.599776 28 C 6.081089 9.988947 13.518803 7.444096 8.784930 29 C 6.286965 9.376756 12.252578 6.003399 7.754168 30 C 6.760403 10.283981 13.443593 7.219257 8.774011 31 C 8.191661 11.676512 14.704054 8.447226 10.011527 32 H 2.776255 2.367994 6.076458 3.303956 4.076458 33 H 3.337246 3.902751 7.419958 2.566503 2.075226 34 H 3.340743 2.314405 6.389768 3.352057 2.059550 35 H 4.386969 4.975546 6.949699 2.530016 5.200089 36 H 4.788836 3.939992 5.470890 3.111012 5.151856 37 H 3.828915 4.642531 7.093881 3.847498 5.928563 38 H 5.213376 4.583197 6.353563 0.972417 2.490305 39 H 6.455409 4.491476 4.493675 2.327221 3.854539 40 H 6.946827 2.570650 2.607926 5.835830 5.080850 41 H 8.349688 5.191227 2.597194 4.752421 5.398388 42 H 5.817871 3.137375 5.825339 4.845624 2.128279 43 H 2.453021 6.812867 11.102317 6.152061 6.678617 44 H 8.044407 6.180016 6.756033 4.636192 3.129739 45 H 4.441315 8.713326 12.665434 7.041078 8.074432 46 H 4.896157 7.381610 10.107005 3.877542 5.882178 47 H 6.782587 10.856058 14.515832 8.491309 9.721697 48 H 7.107836 9.839720 12.362700 6.143009 8.014990 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975920 2.255094 0.000000 9 N 7.611704 10.687277 12.755692 0.000000 10 C 3.201410 2.981321 4.423671 10.328547 0.000000 11 C 2.490733 4.472018 5.863866 10.043900 1.558509 12 C 3.544983 2.429676 3.603195 10.341650 1.548958 13 C 4.650865 3.361914 4.202158 11.775635 1.536027 14 C 3.033661 5.406665 6.925840 10.124834 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508606 4.201115 4.381882 12.881041 2.574649 17 C 5.474172 3.649791 4.515847 12.163735 2.547977 18 C 1.379111 6.024203 7.797112 6.865034 4.409204 19 C 6.841471 5.096207 4.853256 14.179845 3.864428 20 C 6.813718 4.639376 4.973797 13.520315 3.842252 21 C 6.043849 2.199906 1.323091 12.288160 3.533516 22 C 2.313861 6.500652 7.980022 7.767282 4.790544 23 C 7.379796 5.254224 5.111417 14.446204 4.328699 24 C 2.457585 6.733427 8.662252 5.389545 5.512613 25 C 6.438298 1.321959 1.355227 11.791808 4.084919 26 C 3.735697 7.968312 9.812788 4.831762 6.815843 27 C 2.839498 6.454621 8.557800 4.833002 5.541314 28 C 4.873156 8.813149 10.737607 3.509159 7.908014 29 C 4.222188 7.466588 9.599672 3.510363 6.834905 30 C 5.068685 8.590532 10.641456 2.595248 7.917375 31 C 6.469993 9.720509 11.787107 1.159870 9.238565 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956121 2.719296 4.199479 9.354048 2.163952 34 H 3.981881 3.304716 3.917248 10.983717 2.197568 35 H 2.805755 5.332637 7.109199 9.341771 2.828502 36 H 4.067418 5.511454 6.830739 11.087170 2.770796 37 H 3.275196 6.411636 7.883463 10.193554 3.500324 38 H 3.766394 1.995260 4.085609 9.642670 1.934789 39 H 5.244088 3.549113 4.836480 11.459458 2.711752 40 H 7.577360 5.917049 5.377190 15.022865 4.726189 41 H 7.553299 5.225399 5.579006 13.927124 4.711021 42 H 6.368406 3.227688 2.152230 12.883713 3.923948 43 H 3.356289 7.348497 8.726853 7.732311 5.806787 44 H 7.160886 2.101082 2.149991 11.991485 4.924088 45 H 4.091016 8.426172 10.123674 5.633805 7.124223 46 H 2.469227 5.640060 7.810066 5.651285 4.737349 47 H 5.836283 9.794288 11.659097 3.490957 8.896536 48 H 4.854569 7.550486 9.738315 3.492778 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845171 4.491898 17 C 3.563909 3.640743 1.394828 3.624660 4.910496 18 C 3.672389 4.405034 5.888326 4.292732 2.217553 19 C 4.449006 4.387777 2.448857 4.867460 5.831145 20 C 4.741689 4.800295 2.438388 4.687049 6.166244 21 C 4.828881 2.528658 3.455457 6.032666 5.411100 22 C 3.915542 4.546477 6.180027 4.770694 2.436423 23 C 5.074822 5.075014 2.792774 5.196206 6.528079 24 C 4.939854 5.514871 7.018394 5.351135 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694650 8.324099 6.587926 4.722652 27 C 5.222591 5.699502 7.004517 5.437880 4.124354 28 C 7.352882 7.806930 9.420979 7.672605 5.972203 29 C 6.583861 6.969000 8.272487 6.705574 5.509121 30 C 7.536221 7.927368 9.399582 7.724847 6.301897 31 C 8.916898 9.250565 10.701073 9.038757 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864446 4.224428 3.066530 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777946 3.753987 39 H 3.749005 3.882317 2.129819 3.624625 4.935217 40 H 5.163147 5.067390 3.424257 5.650338 6.474469 41 H 5.621927 5.709012 3.422469 5.387532 7.021654 42 H 4.986076 2.864565 3.751036 6.271503 5.564687 43 H 4.950588 5.417275 7.179492 5.814159 3.496140 44 H 6.467931 4.457618 4.880126 7.254462 7.021474 45 H 6.339202 6.913898 8.605728 6.862320 4.846742 46 H 4.577649 5.051753 6.142389 4.721025 3.722651 47 H 8.289024 8.733327 10.412796 8.629368 6.866490 48 H 7.050417 7.368151 8.507805 7.059145 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628678 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151538 6.832443 4.226511 4.784607 22 C 6.653272 7.278620 1.367481 8.008329 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897802 7.767526 1.475717 9.251498 9.140422 25 C 4.677911 4.178468 7.308235 5.290154 4.840817 26 C 9.121710 9.132128 2.510230 10.487122 10.499421 27 C 8.069257 7.525561 2.483456 9.376076 8.903925 28 C 10.310127 10.120149 3.780602 11.668332 11.500413 29 C 9.387507 8.690665 3.763104 10.676170 10.057464 30 C 10.430789 9.924646 4.269821 11.755856 11.302144 31 C 11.778242 11.143847 5.705176 13.088331 12.510930 32 H 2.753043 3.846049 4.310334 3.981412 4.815994 33 H 4.137737 4.473028 3.612477 5.461308 5.725210 34 H 2.924301 4.162974 4.688557 4.204468 5.161132 35 H 4.570981 3.833110 4.107391 5.593201 4.990931 36 H 3.385758 3.000765 5.355825 4.171963 3.851599 37 H 4.564675 4.627192 4.322444 5.532262 5.581771 38 H 3.997831 2.877103 4.909812 5.046631 4.191061 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405909 4.636702 7.082441 4.054149 5.150423 43 H 7.570224 8.315718 2.212043 8.914955 9.572484 44 H 5.562486 4.717730 8.035613 6.057848 5.271271 45 H 9.260540 9.533792 2.740515 10.626430 10.873823 46 H 7.291203 6.553962 2.671806 8.555932 7.924038 47 H 11.250131 11.155541 4.655327 12.615959 12.533510 48 H 9.712331 8.761008 4.630357 10.947202 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881883 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834495 2.538387 9.781425 0.000000 25 C 2.090525 7.713342 5.337666 8.010208 0.000000 26 C 8.959491 3.032858 11.088842 1.400356 9.212452 27 C 7.902149 3.763369 9.718282 1.400137 7.715913 28 C 9.988474 4.412961 12.186722 2.421563 10.029662 29 C 9.048560 4.946554 10.948249 2.421653 8.669358 30 C 10.029705 5.208998 12.124598 2.794299 9.784466 31 C 11.260926 6.620430 13.396123 4.229676 10.863964 32 H 4.832244 4.221901 4.843602 5.693701 5.970240 33 H 3.240221 3.838548 6.111540 4.607137 3.883934 34 H 2.645197 4.510087 5.149833 5.945709 4.135850 35 H 6.341666 4.878599 5.739973 4.914664 6.512262 36 H 6.020834 5.792181 4.341074 6.411272 6.495007 37 H 6.910529 4.658433 5.957325 5.393479 7.551777 38 H 3.706804 5.654399 5.090492 5.583095 3.187847 39 H 4.603496 7.258906 3.369686 7.386745 4.193926 40 H 4.714024 8.513581 2.161183 9.971231 6.017742 41 H 5.591637 9.418320 2.143918 9.810261 5.318384 42 H 1.080340 6.927800 4.875606 8.203927 3.149902 43 H 7.620456 1.079855 9.811900 2.943067 8.517494 44 H 3.134654 8.551724 5.900657 8.601797 1.080361 45 H 9.176136 2.746003 11.343089 2.161946 9.653877 46 H 7.212861 4.024199 8.803123 2.146125 6.907906 47 H 10.888749 5.076793 13.182735 3.404427 10.992094 48 H 9.315827 5.884826 11.089137 3.404744 8.698435 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146845 8.074012 7.525287 8.390100 33 H 5.748057 4.815015 6.820929 6.052647 6.952379 34 H 7.011998 6.349739 8.218283 7.659158 8.504225 35 H 6.209184 4.755842 7.159627 5.936220 7.043518 36 H 7.668926 6.417785 8.736830 7.656003 8.732631 37 H 6.493929 5.651917 7.607666 6.898561 7.785613 38 H 6.942341 5.169711 7.782318 6.244723 7.480559 39 H 8.779722 6.966944 9.660039 8.039436 9.332348 40 H 11.148910 10.203324 12.378834 11.530646 12.554980 41 H 11.191971 9.446558 12.120306 10.521563 11.816802 42 H 9.260675 8.437853 10.372086 9.642106 10.546201 43 H 2.930859 4.299478 4.259553 5.300443 5.284324 44 H 9.807595 8.157105 10.517434 8.991280 10.145399 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266277 3.314921 0.000000 34 H 9.868257 2.595273 1.778606 0.000000 35 H 8.292829 3.058508 4.276899 4.727827 0.000000 36 H 10.020034 2.493837 4.742107 4.532873 1.776047 37 H 9.104528 2.475473 4.896661 4.856703 1.774496 38 H 8.646908 4.034885 2.568281 3.478299 3.477090 39 H 10.482642 4.300051 4.508520 4.619379 3.513603 40 H 13.914135 4.513236 6.141341 4.679415 6.470446 41 H 12.962095 5.791034 6.572841 6.161507 5.545221 42 H 11.825807 4.755019 3.634096 2.541517 6.740120 43 H 6.624518 5.157611 4.669506 5.284456 5.936718 44 H 11.129553 6.907432 4.773922 5.187480 7.119734 45 H 4.583949 6.830188 6.005061 7.066058 6.642536 46 H 4.598456 5.585186 4.269240 5.814590 3.952166 47 H 2.675067 8.948878 7.736462 9.076914 8.160388 48 H 2.675715 8.056725 6.502805 8.162292 6.180764 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813243 0.000000 39 H 3.139674 4.681537 2.399557 0.000000 40 H 4.982745 6.188884 6.023455 4.948185 0.000000 41 H 4.513165 6.280410 4.739075 2.495003 4.297512 42 H 6.247165 7.042443 4.523539 5.259585 4.309753 43 H 6.831115 5.625386 6.642803 8.316919 9.352779 44 H 7.182426 8.308151 3.712039 4.569613 6.816135 45 H 7.950385 6.657809 7.495618 9.291910 11.200517 46 H 5.623802 5.094775 4.210692 5.939495 9.435430 47 H 9.705772 8.494688 8.828902 10.721141 13.289274 48 H 7.925045 7.345175 6.299332 8.004441 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047906 0.000000 43 H 10.461525 7.598374 0.000000 44 H 5.549833 4.165655 9.358835 0.000000 45 H 11.635810 9.355269 2.296793 10.330654 0.000000 46 H 8.422871 7.817704 4.765063 7.319318 4.294304 47 H 13.173602 11.225822 4.717125 11.489950 2.455646 48 H 10.456947 10.003105 6.316392 8.897103 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195053686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773723845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3481 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1458 489. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000435 -0.000002987 -0.000001972 2 9 0.000000305 -0.000002002 -0.000000379 3 9 -0.000000252 0.000001663 0.000000242 4 8 -0.000000203 0.000001435 0.000000533 5 7 0.000000134 -0.000000790 0.000002814 6 7 -0.000000002 -0.000000369 -0.000001382 7 7 -0.000000013 0.000000505 0.000003518 8 7 0.000000184 -0.000000741 0.000004831 9 7 -0.000000273 0.000001743 -0.000000275 10 6 -0.000000024 0.000000152 0.000000102 11 6 0.000000038 -0.000000340 -0.000001565 12 6 0.000000208 -0.000001177 0.000001266 13 6 -0.000000079 0.000000552 0.000000143 14 6 -0.000000190 0.000001010 -0.000002685 15 6 0.000000170 -0.000001044 -0.000001603 16 6 0.000000085 -0.000000524 -0.000000132 17 6 -0.000000312 0.000002052 0.000000423 18 6 0.000000158 -0.000001287 -0.000001500 19 6 0.000000012 -0.000000201 -0.000000096 20 6 -0.000000368 0.000002443 0.000000466 21 6 0.000000243 -0.000001451 0.000003552 22 6 0.000000398 -0.000002802 -0.000001782 23 6 -0.000000198 0.000001313 0.000000215 24 6 0.000000115 -0.000000651 -0.000001234 25 6 -0.000000014 0.000000516 0.000004761 26 6 0.000000223 -0.000001499 -0.000001637 27 6 -0.000000129 0.000000836 -0.000000624 28 6 0.000000109 -0.000000859 -0.000001435 29 6 -0.000000168 0.000001437 -0.000000342 30 6 -0.000000083 0.000000599 -0.000000754 31 6 -0.000000263 0.000001216 -0.000000448 32 1 0.000000170 -0.000001220 -0.000001906 33 1 0.000000219 -0.000001278 0.000001390 34 1 0.000000352 -0.000002233 0.000000901 35 1 -0.000000325 0.000001877 -0.000002352 36 1 -0.000000264 0.000001499 -0.000002680 37 1 -0.000000142 0.000000608 -0.000003854 38 1 -0.000000219 0.000001546 0.000001636 39 1 -0.000000444 0.000002913 0.000000616 40 1 0.000000164 -0.000001077 -0.000000284 41 1 -0.000000545 0.000003607 0.000000689 42 1 0.000000431 -0.000002504 0.000003144 43 1 0.000000558 -0.000003750 -0.000001939 44 1 -0.000000140 0.000001388 0.000005623 45 1 0.000000369 -0.000002620 -0.000002136 46 1 -0.000000240 0.000001451 -0.000000330 47 1 0.000000207 -0.000001524 -0.000001678 48 1 -0.000000398 0.000002567 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 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-12 DEPred=-5.31D-11 R= 7.71D-02 Trust test= 7.71D-02 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.90739544D-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= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 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-0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 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=-1.526684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707134 2.595518 2 9 0 -3.549904 -0.986243 1.770204 3 9 0 -6.992734 -0.953904 -1.394678 4 8 0 -0.814902 0.232475 -1.269220 5 7 0 -2.113599 2.018082 0.699668 6 7 0 1.554230 -1.055085 0.250582 7 7 0 -1.845293 2.724886 -0.422802 8 7 0 -3.653243 3.571439 0.626063 9 7 0 8.627941 0.999030 -1.668082 10 6 0 -1.513029 -0.224061 -0.137168 11 6 0 -0.879504 -1.583710 0.285860 12 6 0 -1.361783 0.816088 1.000586 13 6 0 -2.998514 -0.432734 -0.467576 14 6 0 -0.817892 -2.562561 -0.891193 15 6 0 0.487906 -1.412400 0.896637 16 6 0 -3.943215 -0.798710 0.489566 17 6 0 -3.470735 -0.253386 -1.767725 18 6 0 2.656780 -0.986629 1.076199 19 6 0 -5.286718 -0.979862 0.211889 20 6 0 -4.810253 -0.424943 -2.099530 21 6 0 -3.197494 2.528925 1.301362 22 6 0 2.414571 -1.304205 2.384054 23 6 0 -5.696307 -0.785231 -1.097854 24 6 0 3.951396 -0.574438 0.500172 25 6 0 -2.795512 3.643939 -0.420685 26 6 0 5.149795 -0.724834 1.208846 27 6 0 3.986528 -0.017634 -0.784009 28 6 0 6.354428 -0.319841 0.656980 29 6 0 5.185954 0.388842 -1.347087 30 6 0 6.375607 0.240350 -0.625631 31 6 0 7.621249 0.659717 -1.202532 32 1 0 -1.532490 -2.000849 1.057464 33 1 0 -0.306856 1.078877 1.099838 34 1 0 -1.726894 0.428189 1.950447 35 1 0 -0.157119 -2.177666 -1.668625 36 1 0 -1.813189 -2.713651 -1.315792 37 1 0 -0.436483 -3.528712 -0.552619 38 1 0 -1.008377 1.180245 -1.368695 39 1 0 -2.756866 0.021746 -2.534260 40 1 0 -5.984100 -1.260579 0.990670 41 1 0 -5.164520 -0.283311 -3.113211 42 1 0 -3.605921 2.119124 2.213713 43 1 0 3.099178 -1.311065 3.219131 44 1 0 -2.864380 4.390469 -1.198586 45 1 0 5.151001 -1.172913 2.196281 46 1 0 3.059621 0.093957 -1.333905 47 1 0 7.278043 -0.440973 1.211319 48 1 0 5.205152 0.821696 -2.340812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602037 4.266568 6.291966 0.000000 5 N 5.072407 3.497855 6.084812 2.958297 0.000000 6 N 2.560201 5.325990 8.704465 3.095221 4.806142 7 N 5.961615 4.635456 6.401108 2.826702 1.353329 8 N 7.156759 4.700235 5.976146 4.774615 2.188342 9 N 9.349086 12.808709 15.744656 9.482298 11.046510 10 C 3.851486 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662323 2.937444 6.370068 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126948 6.400777 2.820486 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249062 3.613902 3.610313 2.745545 3.617929 18 C 2.534771 6.245364 9.960895 4.363460 5.650361 19 C 6.540180 2.333433 2.343548 4.864214 4.392526 20 C 7.397007 4.108330 2.353686 4.133334 4.590842 21 C 5.939794 3.563764 5.813998 4.190265 1.340830 22 C 1.715963 6.004404 10.143910 5.112464 5.863367 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619191 11.113435 5.147762 6.598873 25 C 7.097425 5.177614 6.301230 4.034961 2.088925 26 C 4.707195 8.721710 12.420621 6.529538 7.780729 27 C 4.968482 8.016234 11.036019 4.832362 6.599772 28 C 6.081089 9.988951 13.518804 7.444097 8.784940 29 C 6.286965 9.376757 12.252578 6.003398 7.754166 30 C 6.760402 10.283983 13.443593 7.219258 8.774016 31 C 8.191661 11.676515 14.704054 8.447226 10.011533 32 H 2.776255 2.367991 6.076459 3.303956 4.076458 33 H 3.337244 3.902752 7.419958 2.566503 2.075225 34 H 3.340746 2.314406 6.389766 3.352057 2.059550 35 H 4.386970 4.975542 6.949696 2.530017 5.200089 36 H 4.788836 3.939985 5.470888 3.111014 5.151856 37 H 3.828915 4.642525 7.093879 3.847499 5.928563 38 H 5.213373 4.583199 6.353565 0.972417 2.490303 39 H 6.455409 4.491476 4.493675 2.327221 3.854535 40 H 6.946828 2.570650 2.607926 5.835831 5.080854 41 H 8.349690 5.191227 2.597194 4.752422 5.398386 42 H 5.817876 3.137378 5.825331 4.845622 2.128279 43 H 2.453021 6.812870 11.102319 6.152059 6.678619 44 H 8.044405 6.180024 6.756040 4.636190 3.129739 45 H 4.441315 8.713330 12.665435 7.041080 8.074447 46 H 4.896157 7.381608 10.107005 3.877538 5.882166 47 H 6.782587 10.856063 14.515832 8.491311 9.721711 48 H 7.107835 9.839720 12.362699 6.143007 8.014984 6 7 8 9 10 6 N 0.000000 7 N 5.128195 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687280 12.755699 0.000000 10 C 3.201411 2.981322 4.423670 10.328549 0.000000 11 C 2.490732 4.472019 5.863866 10.043901 1.558509 12 C 3.544986 2.429676 3.603195 10.341656 1.548958 13 C 4.650865 3.361917 4.202157 11.775637 1.536027 14 C 3.033660 5.406666 6.925838 10.124833 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546496 16 C 5.508606 4.201121 4.381885 12.881043 2.574649 17 C 5.474172 3.649793 4.515841 12.163735 2.547977 18 C 1.379111 6.024203 7.797115 6.865033 4.409204 19 C 6.841471 5.096214 4.853259 14.179846 3.864428 20 C 6.813718 4.639378 4.973792 13.520315 3.842252 21 C 6.043852 2.199907 1.323091 12.288169 3.533515 22 C 2.313861 6.500651 7.980025 7.767282 4.790545 23 C 7.379795 5.254229 5.111416 14.446204 4.328699 24 C 2.457585 6.733427 8.662256 5.389545 5.512614 25 C 6.438297 1.321959 1.355227 11.791811 4.084919 26 C 3.735696 7.968319 9.812801 4.831762 6.815846 27 C 2.839499 6.454613 8.557795 4.833002 5.541313 28 C 4.873155 8.813156 10.737620 3.509159 7.908016 29 C 4.222190 7.466582 9.599668 3.510362 6.834905 30 C 5.068685 8.590533 10.641462 2.595248 7.917377 31 C 6.469993 9.720511 11.787114 1.159870 9.238567 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956124 2.719295 4.199480 9.354056 2.163952 34 H 3.981886 3.304716 3.917248 10.983725 2.197568 35 H 2.805754 5.332638 7.109197 9.341770 2.828502 36 H 4.067417 5.511457 6.830736 11.087169 2.770796 37 H 3.275195 6.411637 7.883462 10.193551 3.500324 38 H 3.766392 1.995259 4.085607 9.642671 1.934789 39 H 5.244088 3.549111 4.836471 11.459458 2.711752 40 H 7.577359 5.917056 5.377196 15.022867 4.726189 41 H 7.553299 5.225401 5.578998 13.927123 4.711021 42 H 6.368410 3.227688 2.152230 12.883724 3.923946 43 H 3.356289 7.348495 8.726857 7.732310 5.806788 44 H 7.160884 2.101082 2.149991 11.991486 4.924089 45 H 4.091013 8.426183 10.123693 5.633805 7.124226 46 H 2.469230 5.640043 7.810051 5.651285 4.737346 47 H 5.836282 9.794298 11.659116 3.490957 8.896540 48 H 4.854571 7.550475 9.738305 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845167 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405038 5.888327 4.292731 2.217553 19 C 4.449005 4.387778 2.448857 4.867457 5.831145 20 C 4.741690 4.800294 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455454 6.032664 5.411102 22 C 3.915542 4.546480 6.180028 4.770694 2.436423 23 C 5.074822 5.075013 2.792774 5.196204 6.528079 24 C 4.939854 5.514876 7.018395 5.351134 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159709 6.694659 8.324101 6.587920 4.722651 27 C 5.222593 5.699501 7.004517 5.437885 4.124355 28 C 7.352881 7.806940 9.420981 7.672600 5.972202 29 C 6.583863 6.969000 8.272487 6.705578 5.509122 30 C 7.536221 7.927374 9.399583 7.724846 6.301897 31 C 8.916898 9.250571 10.701074 9.038756 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544126 1.090488 2.753589 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423014 2.715578 3.777947 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935218 40 H 5.163146 5.067391 3.424257 5.650334 6.474469 41 H 5.621929 5.709011 3.422469 5.387533 7.021655 42 H 4.986075 2.864566 3.751031 6.271501 5.564690 43 H 4.950588 5.417278 7.179493 5.814159 3.496140 44 H 6.467931 4.457618 4.880129 7.254463 7.021472 45 H 6.339199 6.913911 8.605730 6.862310 4.846739 46 H 4.577653 5.051746 6.142388 4.721036 3.722653 47 H 8.289022 8.733339 10.412799 8.629360 6.866488 48 H 7.050419 7.368148 8.507804 7.059153 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151532 6.832448 4.226511 4.784600 22 C 6.653274 7.278621 1.367481 8.008331 8.548317 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140422 25 C 4.677917 4.178467 7.308236 5.290160 4.840816 26 C 9.121713 9.132129 2.510230 10.487124 10.499422 27 C 8.069256 7.525560 2.483456 9.376076 8.903924 28 C 10.310130 10.120150 3.780601 11.668333 11.500413 29 C 9.387507 8.690665 3.763104 10.676170 10.057464 30 C 10.430790 9.924646 4.269821 11.755857 11.302144 31 C 11.778244 11.143847 5.705175 13.088332 12.510929 32 H 2.753042 3.846052 4.310334 3.981412 4.815997 33 H 4.137737 4.473027 3.612480 5.461308 5.725209 34 H 2.924300 4.162972 4.688562 4.204467 5.161130 35 H 4.570977 3.833110 4.107390 5.593197 4.990930 36 H 3.385754 3.000768 5.355824 4.171958 3.851600 37 H 4.564672 4.627194 4.322443 5.532259 5.581772 38 H 3.997833 2.877105 4.909809 5.046633 4.191063 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405907 4.636694 7.082448 4.054145 5.150414 43 H 7.570226 8.315719 2.212043 8.914957 9.572486 44 H 5.562492 4.717730 8.035611 6.057855 5.271272 45 H 9.260543 9.533793 2.740515 10.626432 10.873823 46 H 7.291201 6.553961 2.671806 8.555930 7.924037 47 H 11.250135 11.155543 4.655327 12.615962 12.533511 48 H 9.712330 8.761007 4.630357 10.947202 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794156 8.841909 0.000000 24 C 7.834501 2.538386 9.781426 0.000000 25 C 2.090525 7.713342 5.337669 8.010209 0.000000 26 C 8.959506 3.032859 11.088843 1.400356 9.212461 27 C 7.902146 3.763368 9.718281 1.400137 7.715905 28 C 9.988489 4.412961 12.186723 2.421563 10.029671 29 C 9.048560 4.946552 10.948249 2.421653 8.669352 30 C 10.029712 5.208998 12.124599 2.794299 9.784468 31 C 11.260934 6.620429 13.396124 4.229676 10.863967 32 H 4.832243 4.221901 4.843603 5.693701 5.970241 33 H 3.240222 3.838549 6.111540 4.607143 3.883933 34 H 2.645197 4.510093 5.149832 5.945716 4.135850 35 H 6.341664 4.878599 5.739970 4.914663 6.512262 36 H 6.020831 5.792181 4.341071 6.411272 6.495008 37 H 6.910528 4.658433 5.957324 5.393477 7.551777 38 H 3.706802 5.654396 5.090494 5.583093 3.187846 39 H 4.603488 7.258907 3.369686 7.386745 4.193921 40 H 4.714026 8.513583 2.161183 9.971232 6.017750 41 H 5.591629 9.418321 2.143918 9.810261 5.318381 42 H 1.080340 6.927808 4.875599 8.203935 3.149902 43 H 7.620462 1.079855 9.811901 2.943066 8.517493 44 H 3.134654 8.551722 5.900663 8.601796 1.080361 45 H 9.176156 2.746005 11.343090 2.161946 9.653892 46 H 7.212849 4.024198 8.803122 2.146125 6.907888 47 H 10.888768 5.076794 13.182736 3.404427 10.992108 48 H 9.315821 5.884824 11.089137 3.404744 8.698422 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146847 8.074010 7.525289 8.390099 33 H 5.748069 4.815015 6.820941 6.052648 6.952386 34 H 7.012010 6.349740 8.218294 7.659160 8.504233 35 H 6.209178 4.755848 7.159622 5.936226 7.043518 36 H 7.668921 6.417790 8.736826 7.656007 8.732630 37 H 6.493920 5.651923 7.607657 6.898565 7.785610 38 H 6.942343 5.169705 7.782320 6.244719 7.480559 39 H 8.779722 6.966943 9.660040 8.039436 9.332347 40 H 11.148912 10.203324 12.378836 11.530646 12.554981 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260692 8.437853 10.372103 9.642108 10.546211 43 H 2.930861 4.299475 4.259553 5.300440 5.284323 44 H 9.807602 8.157095 10.517441 8.991271 10.145399 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266284 3.314919 0.000000 34 H 9.868265 2.595272 1.778606 0.000000 35 H 8.292828 3.058508 4.276901 4.727828 0.000000 36 H 10.020034 2.493837 4.742107 4.532872 1.776047 37 H 9.104525 2.475473 4.896662 4.856703 1.774496 38 H 8.646908 4.034885 2.568280 3.478298 3.477091 39 H 10.482642 4.300055 4.508519 4.619376 3.513606 40 H 13.914137 4.513235 6.141341 4.679414 6.470441 41 H 12.962094 5.791037 6.572840 6.161504 5.545221 42 H 11.825818 4.755019 3.634097 2.541518 6.740118 43 H 6.624516 5.157611 4.669507 5.284462 5.936719 44 H 11.129553 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830185 6.005076 7.066073 6.642527 46 H 4.598456 5.585189 4.269232 5.814585 3.952179 47 H 2.675067 8.948876 7.736476 9.076929 8.160381 48 H 2.675714 8.056727 6.502802 8.162292 6.180773 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139680 4.681541 2.399557 0.000000 40 H 4.982738 6.188879 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739077 2.495003 4.297512 42 H 6.247160 7.042441 4.523536 5.259576 4.309751 43 H 6.831115 5.625385 6.642800 8.316920 9.352781 44 H 7.182428 8.308152 3.712038 4.569608 6.816145 45 H 7.950376 6.657794 7.495621 9.291910 11.200520 46 H 5.623813 5.094789 4.210682 5.939494 9.435428 47 H 9.705765 8.494676 8.828906 10.721141 13.289277 48 H 7.925053 7.345184 6.299326 8.004440 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047895 0.000000 43 H 10.461526 7.598383 0.000000 44 H 5.549833 4.165655 9.358833 0.000000 45 H 11.635809 9.355292 2.296799 10.330667 0.000000 46 H 8.422871 7.817695 4.765060 7.319298 4.294303 47 H 13.173602 11.225844 4.717127 11.489962 2.455646 48 H 10.456946 10.003101 6.316389 8.897088 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193645486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772315648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 902. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000450 -0.000003003 -0.000001982 2 9 0.000000293 -0.000001995 -0.000000409 3 9 -0.000000249 0.000001668 0.000000246 4 8 -0.000000208 0.000001447 0.000000544 5 7 0.000000160 -0.000000787 0.000002703 6 7 0.000000090 -0.000000319 -0.000001389 7 7 -0.000000085 0.000000424 0.000003692 8 7 0.000000094 -0.000000623 0.000004854 9 7 -0.000000291 0.000001748 -0.000000260 10 6 -0.000000082 0.000000153 0.000000115 11 6 0.000000002 -0.000000332 -0.000001574 12 6 0.000000171 -0.000001087 0.000001303 13 6 -0.000000112 0.000000546 0.000000109 14 6 -0.000000190 0.000001003 -0.000002681 15 6 0.000000095 -0.000001089 -0.000001565 16 6 0.000000106 -0.000000512 -0.000000162 17 6 -0.000000239 0.000002033 0.000000517 18 6 0.000000223 -0.000001315 -0.000001466 19 6 0.000000091 -0.000000197 -0.000000028 20 6 -0.000000361 0.000002449 0.000000446 21 6 0.000000396 -0.000001560 0.000003549 22 6 0.000000402 -0.000002775 -0.000001849 23 6 -0.000000252 0.000001308 0.000000178 24 6 0.000000074 -0.000000652 -0.000001252 25 6 0.000000046 0.000000482 0.000004671 26 6 0.000000165 -0.000001490 -0.000001635 27 6 -0.000000139 0.000000791 -0.000000583 28 6 0.000000113 -0.000000890 -0.000001309 29 6 -0.000000302 0.000001426 -0.000000402 30 6 -0.000000123 0.000000589 -0.000000729 31 6 -0.000000091 0.000001259 -0.000000531 32 1 0.000000165 -0.000001211 -0.000001918 33 1 0.000000212 -0.000001293 0.000001396 34 1 0.000000363 -0.000002225 0.000000884 35 1 -0.000000315 0.000001884 -0.000002365 36 1 -0.000000255 0.000001502 -0.000002675 37 1 -0.000000139 0.000000610 -0.000003854 38 1 -0.000000226 0.000001537 0.000001610 39 1 -0.000000456 0.000002905 0.000000604 40 1 0.000000146 -0.000001072 -0.000000289 41 1 -0.000000550 0.000003607 0.000000678 42 1 0.000000418 -0.000002502 0.000003162 43 1 0.000000543 -0.000003746 -0.000001946 44 1 -0.000000154 0.000001402 0.000005620 45 1 0.000000378 -0.000002605 -0.000002143 46 1 -0.000000219 0.000001447 -0.000000329 47 1 0.000000225 -0.000001512 -0.000001676 48 1 -0.000000385 0.000002573 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 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= 9.09D-13 DEPred=-1.53D-12 R=-5.96D-01 Trust test=-5.96D-01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.25466868D-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= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00000 -0.00000 -2.84003 D6 -0.75446 -0.00000 0.00000 -0.00000 -0.00000 -0.75446 D7 1.35950 -0.00000 0.00000 -0.00000 -0.00000 1.35949 D8 3.03700 -0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02912 D11 1.05639 0.00000 0.00000 0.00000 0.00000 1.05639 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 0.00000 0.00000 1.97102 D14 -2.22666 0.00000 0.00000 0.00000 0.00000 -2.22666 D15 -0.16274 0.00000 0.00000 0.00000 0.00000 -0.16273 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13915 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 0.00000 0.00000 0.00000 0.00000 1.25402 D32 -2.98332 -0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 0.00000 0.00000 0.00000 0.00000 -0.81661 D35 1.22922 -0.00000 0.00000 0.00000 0.00000 1.22922 D36 1.17953 0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 -0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 -0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00000 0.00000 0.06872 D50 1.15333 0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 0.00000 0.00000 -1.99377 D52 -0.96530 0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 -0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93039 -0.00000 0.00000 -0.00000 -0.00000 1.93039 D64 -1.22046 -0.00000 0.00000 -0.00000 -0.00000 -1.22046 D65 -2.17189 -0.00000 0.00000 -0.00000 -0.00000 -2.17189 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-0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92757 -0.00000 0.00000 -0.00001 -0.00001 -2.92759 D90 0.21570 -0.00000 0.00000 -0.00001 -0.00001 0.21569 D91 0.22895 -0.00000 0.00000 -0.00001 -0.00001 0.22893 D92 -2.91096 -0.00000 0.00000 -0.00001 -0.00001 -2.91098 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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=-1.491494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707136 2.595516 2 9 0 -3.549904 -0.986241 1.770203 3 9 0 -6.992734 -0.953901 -1.394679 4 8 0 -0.814902 0.232478 -1.269220 5 7 0 -2.113599 2.018081 0.699672 6 7 0 1.554230 -1.055086 0.250580 7 7 0 -1.845298 2.724886 -0.422799 8 7 0 -3.653242 3.571439 0.626074 9 7 0 8.627942 0.999028 -1.668082 10 6 0 -1.513029 -0.224061 -0.137169 11 6 0 -0.879504 -1.583710 0.285857 12 6 0 -1.361782 0.816087 1.000587 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817891 -2.562558 -0.891199 15 6 0 0.487906 -1.412402 0.896634 16 6 0 -3.943215 -0.798708 0.489566 17 6 0 -3.470735 -0.253385 -1.767726 18 6 0 2.656780 -0.986630 1.076198 19 6 0 -5.286718 -0.979859 0.211888 20 6 0 -4.810253 -0.424942 -2.099531 21 6 0 -3.197491 2.528924 1.301371 22 6 0 2.414570 -1.304206 2.384053 23 6 0 -5.696307 -0.785229 -1.097855 24 6 0 3.951397 -0.574439 0.500171 25 6 0 -2.795515 3.643939 -0.420678 26 6 0 5.149793 -0.724819 1.208853 27 6 0 3.986531 -0.017651 -0.784016 28 6 0 6.354426 -0.319827 0.656987 29 6 0 5.185957 0.388825 -1.347094 30 6 0 6.375607 0.240349 -0.625631 31 6 0 7.621250 0.659716 -1.202531 32 1 0 -1.532490 -2.000850 1.057460 33 1 0 -0.306855 1.078877 1.099837 34 1 0 -1.726891 0.428187 1.950448 35 1 0 -0.157118 -2.177662 -1.668629 36 1 0 -1.813189 -2.713649 -1.315798 37 1 0 -0.436482 -3.528710 -0.552627 38 1 0 -1.008379 1.180247 -1.368695 39 1 0 -2.756866 0.021746 -2.534261 40 1 0 -5.984100 -1.260576 0.990670 41 1 0 -5.164519 -0.283310 -3.113212 42 1 0 -3.605915 2.119122 2.213723 43 1 0 3.099176 -1.311068 3.219131 44 1 0 -2.864387 4.390469 -1.198578 45 1 0 5.150997 -1.172884 2.196294 46 1 0 3.059626 0.093928 -1.333918 47 1 0 7.278039 -0.440945 1.211332 48 1 0 5.205156 0.821666 -2.340824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602036 4.266568 6.291966 0.000000 5 N 5.072404 3.497851 6.084812 2.958298 0.000000 6 N 2.560201 5.325991 8.704465 3.095222 4.806143 7 N 5.961614 4.635450 6.401104 2.826701 1.353329 8 N 7.156755 4.700229 5.976148 4.774618 2.188342 9 N 9.349087 12.808709 15.744656 9.482299 11.046512 10 C 3.851485 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113084 6.371220 2.391856 3.829769 12 C 3.662321 2.937443 6.370068 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921581 4.126951 6.400778 2.820485 5.019161 15 C 1.745602 4.153148 7.837111 3.015603 4.309852 16 C 5.232676 1.352736 3.588040 3.734034 3.365403 17 C 6.249060 3.613902 3.610313 2.745545 3.617931 18 C 2.534771 6.245364 9.960895 4.363461 5.650361 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397005 4.108330 2.353686 4.133333 4.590843 21 C 5.939789 3.563760 5.814002 4.190266 1.340830 22 C 1.715963 6.004404 10.143909 5.112464 5.863365 23 C 7.495021 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619191 11.113435 5.147763 6.598873 25 C 7.097424 5.177608 6.301226 4.034962 2.088925 26 C 4.707195 8.721707 12.420621 6.529537 7.780721 27 C 4.968483 8.016237 11.036020 4.832365 6.599782 28 C 6.081089 9.988949 13.518804 7.444097 8.784934 29 C 6.286965 9.376759 12.252579 6.003400 7.754175 30 C 6.760403 10.283983 13.443594 7.219259 8.774017 31 C 8.191661 11.676515 14.704054 8.447227 10.011534 32 H 2.776255 2.367994 6.076458 3.303956 4.076457 33 H 3.337243 3.902751 7.419958 2.566502 2.075226 34 H 3.340742 2.314405 6.389769 3.352057 2.059550 35 H 4.386971 4.975545 6.949697 2.530016 5.200089 36 H 4.788837 3.939989 5.470889 3.111014 5.151856 37 H 3.828917 4.642530 7.093880 3.847498 5.928563 38 H 5.213374 4.583198 6.353563 0.972417 2.490305 39 H 6.455408 4.491476 4.493675 2.327221 3.854538 40 H 6.946828 2.570650 2.607926 5.835830 5.080851 41 H 8.349688 5.191227 2.597194 4.752422 5.398388 42 H 5.817870 3.137376 5.825339 4.845624 2.128279 43 H 2.453021 6.812868 11.102317 6.152059 6.678617 44 H 8.044404 6.180017 6.756034 4.636191 3.129739 45 H 4.441315 8.713327 12.665435 7.041078 8.074434 46 H 4.896158 7.381613 10.107006 3.877544 5.882185 47 H 6.782587 10.856060 14.515832 8.491310 9.721701 48 H 7.107836 9.839724 12.362701 6.143011 8.014999 6 7 8 9 10 6 N 0.000000 7 N 5.128198 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611704 10.687285 12.755702 0.000000 10 C 3.201411 2.981320 4.423671 10.328550 0.000000 11 C 2.490733 4.472018 5.863866 10.043900 1.558509 12 C 3.544986 2.429676 3.603195 10.341656 1.548958 13 C 4.650866 3.361914 4.202158 11.775637 1.536026 14 C 3.033660 5.406665 6.925839 10.124832 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508607 4.201116 4.381883 12.881044 2.574649 17 C 5.474172 3.649791 4.515846 12.163735 2.547977 18 C 1.379111 6.024205 7.797114 6.865034 4.409204 19 C 6.841472 5.096208 4.853257 14.179847 3.864428 20 C 6.813718 4.639376 4.973797 13.520316 3.842252 21 C 6.043852 2.199906 1.323092 12.288169 3.533516 22 C 2.313861 6.500651 7.980022 7.767283 4.790544 23 C 7.379796 5.254225 5.111418 14.446205 4.328699 24 C 2.457585 6.733430 8.662256 5.389545 5.512614 25 C 6.438300 1.321959 1.355227 11.791817 4.084919 26 C 3.735697 7.968315 9.812792 4.831762 6.815844 27 C 2.839498 6.454627 8.557807 4.833002 5.541316 28 C 4.873156 8.813153 10.737612 3.509159 7.908015 29 C 4.222188 7.466595 9.599680 3.510363 6.834907 30 C 5.068685 8.590538 10.641463 2.595248 7.917377 31 C 6.469993 9.720516 11.787116 1.159870 9.238567 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956124 2.719296 4.199479 9.354055 2.163952 34 H 3.981885 3.304716 3.917248 10.983724 2.197568 35 H 2.805754 5.332637 7.109199 9.341769 2.828502 36 H 4.067417 5.511455 6.830738 11.087168 2.770796 37 H 3.275194 6.411636 7.883463 10.193549 3.500324 38 H 3.766395 1.995260 4.085609 9.642674 1.934789 39 H 5.244088 3.549112 4.836479 11.459459 2.711752 40 H 7.577360 5.917050 5.377192 15.022868 4.726188 41 H 7.553299 5.225399 5.579006 13.927124 4.711021 42 H 6.368409 3.227688 2.152230 12.883722 3.923948 43 H 3.356289 7.348496 8.726853 7.732312 5.806787 44 H 7.160888 2.101082 2.149991 11.991494 4.924088 45 H 4.091016 8.426173 10.123676 5.633805 7.124223 46 H 2.469227 5.640066 7.810073 5.651285 4.737351 47 H 5.836283 9.794291 11.659102 3.490957 8.896538 48 H 4.854569 7.550495 9.738324 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845169 4.491898 17 C 3.563909 3.640743 1.394828 3.624660 4.910496 18 C 3.672390 4.405037 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867458 5.831145 20 C 4.741689 4.800295 2.438388 4.687049 6.166244 21 C 4.828881 2.528658 3.455457 6.032665 5.411101 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075014 2.792774 5.196205 6.528079 24 C 4.939854 5.514875 7.018395 5.351134 3.585406 25 C 5.612361 3.474526 4.081992 6.530926 6.171121 26 C 6.159710 6.694653 8.324099 6.587925 4.722652 27 C 5.222591 5.699507 7.004518 5.437878 4.124354 28 C 7.352882 7.806934 9.420980 7.672604 5.972203 29 C 6.583861 6.969006 8.272488 6.705572 5.509121 30 C 7.536221 7.927374 9.399583 7.724845 6.301897 31 C 8.916898 9.250570 10.701074 9.038755 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745297 1.089039 2.864446 4.224428 3.066531 35 H 2.166711 4.187894 3.544127 1.090488 2.753590 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777947 3.753986 39 H 3.749006 3.882317 2.129819 3.624625 4.935217 40 H 5.163147 5.067391 3.424257 5.650336 6.474469 41 H 5.621927 5.709012 3.422468 5.387531 7.021654 42 H 4.986076 2.864565 3.751036 6.271503 5.564688 43 H 4.950588 5.417275 7.179492 5.814160 3.496140 44 H 6.467930 4.457618 4.880126 7.254462 7.021474 45 H 6.339202 6.913900 8.605728 6.862319 4.846742 46 H 4.577650 5.051759 6.142391 4.721023 3.722652 47 H 8.289024 8.733330 10.412797 8.629367 6.866490 48 H 7.050417 7.368157 8.507807 7.059143 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151537 6.832446 4.226512 4.784607 22 C 6.653273 7.278620 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140422 25 C 4.677912 4.178468 7.308237 5.290155 4.840817 26 C 9.121712 9.132129 2.510230 10.487123 10.499421 27 C 8.069258 7.525561 2.483456 9.376077 8.903925 28 C 10.310129 10.120150 3.780602 11.668333 11.500413 29 C 9.387509 8.690666 3.763104 10.676172 10.057464 30 C 10.430790 9.924647 4.269821 11.755857 11.302144 31 C 11.778244 11.143848 5.705176 13.088332 12.510930 32 H 2.753043 3.846050 4.310334 3.981412 4.815995 33 H 4.137737 4.473028 3.612480 5.461308 5.725210 34 H 2.924301 4.162973 4.688560 4.204468 5.161132 35 H 4.570979 3.833108 4.107391 5.593199 4.990929 36 H 3.385756 3.000766 5.355825 4.171961 3.851599 37 H 4.564674 4.627192 4.322443 5.532261 5.581771 38 H 3.997831 2.877103 4.909812 5.046631 4.191062 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405910 4.636701 7.082444 4.054149 5.150422 43 H 7.570225 8.315718 2.212043 8.914956 9.572484 44 H 5.562487 4.717730 8.035614 6.057849 5.271271 45 H 9.260541 9.533792 2.740515 10.626430 10.873823 46 H 7.291205 6.553963 2.671806 8.555933 7.924038 47 H 11.250133 11.155542 4.655327 12.615960 12.533510 48 H 9.712333 8.761009 4.630357 10.947204 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834499 2.538387 9.781426 0.000000 25 C 2.090525 7.713342 5.337666 8.010212 0.000000 26 C 8.959495 3.032858 11.088842 1.400356 9.212455 27 C 7.902155 3.763369 9.718283 1.400137 7.715919 28 C 9.988480 4.412961 12.186723 2.421563 10.029667 29 C 9.048568 4.946554 10.948250 2.421653 8.669366 30 C 10.029712 5.208998 12.124599 2.794299 9.784473 31 C 11.260934 6.620430 13.396124 4.229676 10.863972 32 H 4.832244 4.221901 4.843602 5.693701 5.970240 33 H 3.240221 3.838547 6.111541 4.607142 3.883934 34 H 2.645197 4.510088 5.149834 5.945714 4.135850 35 H 6.341666 4.878600 5.739971 4.914663 6.512262 36 H 6.020833 5.792181 4.341072 6.411272 6.495007 37 H 6.910529 4.658433 5.957324 5.393476 7.551777 38 H 3.706804 5.654397 5.090492 5.583096 3.187847 39 H 4.603495 7.258906 3.369686 7.386745 4.193925 40 H 4.714025 8.513582 2.161183 9.971232 6.017744 41 H 5.591637 9.418319 2.143918 9.810261 5.318383 42 H 1.080340 6.927802 4.875606 8.203932 3.149902 43 H 7.620457 1.079855 9.811900 2.943067 8.517493 44 H 3.134654 8.551723 5.900658 8.601800 1.080361 45 H 9.176139 2.746003 11.343090 2.161946 9.653879 46 H 7.212868 4.024200 8.803124 2.146125 6.907913 47 H 10.888754 5.076793 13.182736 3.404427 10.992099 48 H 9.315836 5.884826 11.089138 3.404744 8.698444 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748061 4.815022 6.820934 6.052654 6.952386 34 H 7.012001 6.349745 8.218287 7.659164 8.504231 35 H 6.209184 4.755840 7.159626 5.936218 7.043516 36 H 7.668925 6.417783 8.736829 7.656001 8.732629 37 H 6.493927 5.651913 7.607662 6.898556 7.785608 38 H 6.942342 5.169714 7.782320 6.244727 7.480562 39 H 8.779722 6.966944 9.660040 8.039437 9.332348 40 H 11.148911 10.203326 12.378836 11.530647 12.554982 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260680 8.437860 10.372092 9.642114 10.546208 43 H 2.930859 4.299478 4.259553 5.300443 5.284324 44 H 9.807598 8.157111 10.517439 8.991287 10.145406 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266284 3.314920 0.000000 34 H 9.868264 2.595273 1.778606 0.000000 35 H 8.292827 3.058508 4.276900 4.727827 0.000000 36 H 10.020033 2.493837 4.742107 4.532873 1.776047 37 H 9.104523 2.475473 4.896661 4.856703 1.774496 38 H 8.646911 4.034885 2.568280 3.478299 3.477090 39 H 10.482643 4.300052 4.508520 4.619378 3.513602 40 H 13.914137 4.513236 6.141341 4.679415 6.470443 41 H 12.962095 5.791034 6.572841 6.161507 5.545219 42 H 11.825815 4.755019 3.634096 2.541517 6.740120 43 H 6.624518 5.157611 4.669506 5.284457 5.936719 44 H 11.129561 6.907432 4.773922 5.187480 7.119733 45 H 4.583949 6.830188 6.005063 7.066060 6.642537 46 H 4.598456 5.585186 4.269248 5.814596 3.952163 47 H 2.675067 8.948877 7.736466 9.076919 8.160388 48 H 2.675715 8.056725 6.502813 8.162299 6.180761 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813243 0.000000 39 H 3.139676 4.681538 2.399557 0.000000 40 H 4.982742 6.188882 6.023456 4.948185 0.000000 41 H 4.513165 6.280410 4.739076 2.495003 4.297512 42 H 6.247164 7.042443 4.523538 5.259584 4.309754 43 H 6.831115 5.625386 6.642801 8.316919 9.352780 44 H 7.182426 8.308151 3.712039 4.569612 6.816137 45 H 7.950385 6.657808 7.495618 9.291910 11.200518 46 H 5.623800 5.094771 4.210696 5.939495 9.435431 47 H 9.705771 8.494686 8.828903 10.721141 13.289275 48 H 7.925043 7.345169 6.299337 8.004442 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047905 0.000000 43 H 10.461525 7.598375 0.000000 44 H 5.549833 4.165655 9.358833 0.000000 45 H 11.635810 9.355272 2.296793 10.330655 0.000000 46 H 8.422871 7.817711 4.765063 7.319325 4.294304 47 H 13.173602 11.225827 4.717125 11.489954 2.455646 48 H 10.456946 10.003114 6.316392 8.897113 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193859352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772529534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2034. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3532 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000432 -0.000003000 -0.000001979 2 9 0.000000310 -0.000002002 -0.000000383 3 9 -0.000000228 0.000001671 0.000000251 4 8 -0.000000200 0.000001422 0.000000508 5 7 0.000000185 -0.000000854 0.000002815 6 7 0.000000005 -0.000000372 -0.000001382 7 7 0.000000045 0.000000582 0.000003482 8 7 0.000000222 -0.000000760 0.000004779 9 7 -0.000000229 0.000001759 -0.000000295 10 6 0.000000015 0.000000158 0.000000102 11 6 0.000000057 -0.000000356 -0.000001545 12 6 0.000000221 -0.000001191 0.000001269 13 6 -0.000000046 0.000000564 0.000000157 14 6 -0.000000183 0.000001008 -0.000002683 15 6 0.000000162 -0.000001033 -0.000001602 16 6 0.000000029 -0.000000544 -0.000000078 17 6 -0.000000354 0.000002056 0.000000363 18 6 0.000000130 -0.000001308 -0.000001508 19 6 0.000000012 -0.000000197 -0.000000118 20 6 -0.000000386 0.000002439 0.000000482 21 6 0.000000154 -0.000001378 0.000003548 22 6 0.000000400 -0.000002780 -0.000001775 23 6 -0.000000191 0.000001306 0.000000212 24 6 0.000000102 -0.000000655 -0.000001243 25 6 -0.000000098 0.000000511 0.000004819 26 6 0.000000256 -0.000001524 -0.000001641 27 6 -0.000000115 0.000000878 -0.000000639 28 6 0.000000141 -0.000000873 -0.000001524 29 6 -0.000000131 0.000001482 -0.000000282 30 6 -0.000000043 0.000000607 -0.000000759 31 6 -0.000000400 0.000001170 -0.000000384 32 1 0.000000163 -0.000001224 -0.000001910 33 1 0.000000222 -0.000001279 0.000001391 34 1 0.000000344 -0.000002238 0.000000905 35 1 -0.000000323 0.000001878 -0.000002351 36 1 -0.000000271 0.000001499 -0.000002682 37 1 -0.000000146 0.000000611 -0.000003850 38 1 -0.000000231 0.000001552 0.000001643 39 1 -0.000000427 0.000002925 0.000000614 40 1 0.000000169 -0.000001077 -0.000000290 41 1 -0.000000542 0.000003610 0.000000696 42 1 0.000000423 -0.000002524 0.000003155 43 1 0.000000562 -0.000003749 -0.000001933 44 1 -0.000000123 0.000001370 0.000005640 45 1 0.000000373 -0.000002678 -0.000002154 46 1 -0.000000251 0.000001502 -0.000000303 47 1 0.000000197 -0.000001579 -0.000001707 48 1 -0.000000411 0.000002614 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001550 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 0.000000079 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -9.09D-12 DEPred=-1.49D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.66836972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10312 0.89688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 0.00000 2.14130 A56 2.21391 0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 0.00000 2.13046 A63 2.12143 0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 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3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.992251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707134 2.595518 2 9 0 -3.549904 -0.986241 1.770204 3 9 0 -6.992734 -0.953905 -1.394678 4 8 0 -0.814902 0.232476 -1.269220 5 7 0 -2.113599 2.018082 0.699669 6 7 0 1.554230 -1.055085 0.250581 7 7 0 -1.845296 2.724886 -0.422801 8 7 0 -3.653244 3.571439 0.626065 9 7 0 8.627942 0.999028 -1.668082 10 6 0 -1.513029 -0.224061 -0.137168 11 6 0 -0.879503 -1.583709 0.285860 12 6 0 -1.361783 0.816088 1.000586 13 6 0 -2.998514 -0.432734 -0.467576 14 6 0 -0.817891 -2.562559 -0.891194 15 6 0 0.487906 -1.412400 0.896636 16 6 0 -3.943215 -0.798709 0.489566 17 6 0 -3.470735 -0.253387 -1.767725 18 6 0 2.656780 -0.986629 1.076199 19 6 0 -5.286718 -0.979861 0.211889 20 6 0 -4.810253 -0.424944 -2.099531 21 6 0 -3.197494 2.528925 1.301364 22 6 0 2.414571 -1.304204 2.384054 23 6 0 -5.696306 -0.785231 -1.097854 24 6 0 3.951397 -0.574438 0.500172 25 6 0 -2.795514 3.643938 -0.420684 26 6 0 5.149795 -0.724833 1.208847 27 6 0 3.986529 -0.017636 -0.784010 28 6 0 6.354428 -0.319841 0.656980 29 6 0 5.185954 0.388840 -1.347087 30 6 0 6.375607 0.240349 -0.625631 31 6 0 7.621250 0.659716 -1.202532 32 1 0 -1.532490 -2.000848 1.057463 33 1 0 -0.306856 1.078878 1.099837 34 1 0 -1.726893 0.428190 1.950447 35 1 0 -0.157118 -2.177664 -1.668626 36 1 0 -1.813189 -2.713650 -1.315793 37 1 0 -0.436482 -3.528711 -0.552621 38 1 0 -1.008378 1.180246 -1.368696 39 1 0 -2.756866 0.021745 -2.534261 40 1 0 -5.984100 -1.260578 0.990671 41 1 0 -5.164519 -0.283313 -3.113211 42 1 0 -3.605920 2.119123 2.213716 43 1 0 3.099178 -1.311065 3.219131 44 1 0 -2.864384 4.390468 -1.198585 45 1 0 5.151000 -1.172911 2.196282 46 1 0 3.059622 0.093954 -1.333906 47 1 0 7.278043 -0.440971 1.211320 48 1 0 5.205153 0.821693 -2.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602037 4.266568 6.291966 0.000000 5 N 5.072406 3.497853 6.084813 2.958297 0.000000 6 N 2.560201 5.325991 8.704465 3.095222 4.806142 7 N 5.961615 4.635453 6.401107 2.826702 1.353329 8 N 7.156758 4.700232 5.976147 4.774616 2.188342 9 N 9.349086 12.808709 15.744656 9.482299 11.046512 10 C 3.851486 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662323 2.937444 6.370068 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126949 6.400777 2.820485 5.019161 15 C 1.745602 4.153148 7.837111 3.015603 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365404 17 C 6.249061 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245364 9.960895 4.363460 5.650362 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939793 3.563762 5.814000 4.190265 1.340830 22 C 1.715963 6.004405 10.143910 5.112465 5.863367 23 C 7.495022 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619191 11.113435 5.147763 6.598874 25 C 7.097425 5.177611 6.301228 4.034961 2.088925 26 C 4.707195 8.721710 12.420621 6.529538 7.780729 27 C 4.968482 8.016235 11.036019 4.832362 6.599774 28 C 6.081089 9.988951 13.518804 7.444098 8.784941 29 C 6.286965 9.376757 12.252578 6.003398 7.754168 30 C 6.760402 10.283983 13.443594 7.219258 8.774017 31 C 8.191661 11.676515 14.704054 8.447227 10.011534 32 H 2.776255 2.367992 6.076459 3.303956 4.076458 33 H 3.337244 3.902752 7.419958 2.566503 2.075225 34 H 3.340745 2.314405 6.389767 3.352057 2.059550 35 H 4.386970 4.975543 6.949696 2.530016 5.200089 36 H 4.788836 3.939987 5.470888 3.111014 5.151856 37 H 3.828915 4.642527 7.093879 3.847498 5.928563 38 H 5.213374 4.583198 6.353564 0.972417 2.490304 39 H 6.455409 4.491476 4.493675 2.327221 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398387 42 H 5.817874 3.137376 5.825334 4.845622 2.128279 43 H 2.453021 6.812869 11.102318 6.152060 6.678619 44 H 8.044405 6.180020 6.756038 4.636191 3.129739 45 H 4.441315 8.713330 12.665435 7.041080 8.074447 46 H 4.896157 7.381609 10.107005 3.877539 5.882169 47 H 6.782587 10.856063 14.515833 8.491312 9.721712 48 H 7.107835 9.839720 12.362700 6.143008 8.014986 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687283 12.755702 0.000000 10 C 3.201411 2.981321 4.423670 10.328550 0.000000 11 C 2.490733 4.472018 5.863866 10.043901 1.558509 12 C 3.544987 2.429676 3.603195 10.341657 1.548958 13 C 4.650865 3.361916 4.202157 11.775637 1.536026 14 C 3.033660 5.406666 6.925838 10.124832 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508606 4.201119 4.381884 12.881044 2.574649 17 C 5.474172 3.649792 4.515842 12.163735 2.547977 18 C 1.379111 6.024204 7.797115 6.865034 4.409205 19 C 6.841471 5.096212 4.853258 14.179847 3.864428 20 C 6.813718 4.639378 4.973793 13.520315 3.842252 21 C 6.043852 2.199906 1.323092 12.288170 3.533515 22 C 2.313861 6.500652 7.980025 7.767282 4.790545 23 C 7.379795 5.254227 5.111416 14.446205 4.328699 24 C 2.457585 6.733429 8.662257 5.389545 5.512615 25 C 6.438299 1.321959 1.355227 11.791815 4.084919 26 C 3.735696 7.968320 9.812802 4.831762 6.815846 27 C 2.839499 6.454617 8.557797 4.833002 5.541314 28 C 4.873155 8.813158 10.737621 3.509159 7.908017 29 C 4.222189 7.466585 9.599671 3.510363 6.834906 30 C 5.068685 8.590536 10.641464 2.595248 7.917377 31 C 6.469993 9.720514 11.787116 1.159870 9.238567 32 H 3.327667 4.962016 5.977799 10.939023 2.141144 33 H 2.956125 2.719296 4.199480 9.354056 2.163952 34 H 3.981886 3.304716 3.917248 10.983725 2.197568 35 H 2.805754 5.332637 7.109197 9.341770 2.828502 36 H 4.067417 5.511456 6.830737 11.087168 2.770796 37 H 3.275194 6.411637 7.883462 10.193550 3.500324 38 H 3.766394 1.995260 4.085608 9.642673 1.934789 39 H 5.244088 3.549112 4.836474 11.459459 2.711752 40 H 7.577360 5.917054 5.377193 15.022867 4.726188 41 H 7.553299 5.225401 5.579001 13.927124 4.711021 42 H 6.368410 3.227688 2.152230 12.883724 3.923947 43 H 3.356289 7.348496 8.726857 7.732310 5.806787 44 H 7.160886 2.101082 2.149991 11.991491 4.924088 45 H 4.091013 8.426184 10.123692 5.633805 7.124226 46 H 2.469230 5.640047 7.810054 5.651285 4.737347 47 H 5.836282 9.794300 11.659116 3.490957 8.896540 48 H 4.854570 7.550479 9.738309 3.492778 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845168 4.491898 17 C 3.563909 3.640742 1.394828 3.624661 4.910496 18 C 3.672389 4.405038 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831145 20 C 4.741689 4.800295 2.438388 4.687049 6.166245 21 C 4.828881 2.528658 3.455455 6.032664 5.411101 22 C 3.915542 4.546479 6.180028 4.770694 2.436423 23 C 5.074822 5.075014 2.792774 5.196204 6.528079 24 C 4.939854 5.514876 7.018395 5.351134 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159709 6.694659 8.324101 6.587920 4.722651 27 C 5.222593 5.699502 7.004517 5.437884 4.124355 28 C 7.352881 7.806940 9.420981 7.672600 5.972202 29 C 6.583862 6.969001 8.272487 6.705577 5.509122 30 C 7.536221 7.927374 9.399583 7.724846 6.301897 31 C 8.916898 9.250571 10.701074 9.038755 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622862 34 H 2.745297 1.089039 2.864445 4.224428 3.066532 35 H 2.166711 4.187895 3.544126 1.090488 2.753589 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777947 3.753985 39 H 3.749006 3.882316 2.129819 3.624627 4.935217 40 H 5.163146 5.067391 3.424257 5.650335 6.474469 41 H 5.621928 5.709011 3.422469 5.387532 7.021654 42 H 4.986075 2.864565 3.751032 6.271501 5.564689 43 H 4.950588 5.417278 7.179493 5.814159 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021473 45 H 6.339199 6.913910 8.605730 6.862310 4.846740 46 H 4.577653 5.051748 6.142388 4.721035 3.722653 47 H 8.289022 8.733339 10.412799 8.629360 6.866488 48 H 7.050419 7.368149 8.507805 7.059151 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151534 6.832448 4.226511 4.784603 22 C 6.653273 7.278620 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140422 25 C 4.677915 4.178467 7.308237 5.290158 4.840816 26 C 9.121713 9.132129 2.510230 10.487124 10.499421 27 C 8.069257 7.525560 2.483456 9.376076 8.903924 28 C 10.310130 10.120150 3.780601 11.668334 11.500413 29 C 9.387507 8.690665 3.763104 10.676170 10.057464 30 C 10.430790 9.924647 4.269821 11.755857 11.302144 31 C 11.778244 11.143847 5.705175 13.088332 12.510930 32 H 2.753042 3.846051 4.310334 3.981412 4.815996 33 H 4.137737 4.473028 3.612481 5.461308 5.725209 34 H 2.924301 4.162972 4.688562 4.204468 5.161131 35 H 4.570978 3.833108 4.107390 5.593198 4.990929 36 H 3.385755 3.000766 5.355824 4.171959 3.851599 37 H 4.564673 4.627193 4.322442 5.532260 5.581771 38 H 3.997832 2.877104 4.909811 5.046632 4.191062 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405907 4.636696 7.082447 4.054146 5.150417 43 H 7.570226 8.315719 2.212043 8.914957 9.572485 44 H 5.562489 4.717730 8.035613 6.057852 5.271272 45 H 9.260543 9.533792 2.740515 10.626432 10.873823 46 H 7.291201 6.553961 2.671806 8.555931 7.924037 47 H 11.250135 11.155543 4.655327 12.615962 12.533511 48 H 9.712331 8.761008 4.630357 10.947202 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794157 8.841909 0.000000 24 C 7.834501 2.538386 9.781426 0.000000 25 C 2.090525 7.713343 5.337668 8.010211 0.000000 26 C 8.959505 3.032859 11.088843 1.400356 9.212463 27 C 7.902148 3.763368 9.718282 1.400137 7.715908 28 C 9.988488 4.412961 12.186723 2.421563 10.029673 29 C 9.048561 4.946552 10.948249 2.421653 8.669355 30 C 10.029713 5.208998 12.124599 2.794299 9.784471 31 C 11.260935 6.620430 13.396124 4.229676 10.863970 32 H 4.832243 4.221901 4.843602 5.693701 5.970240 33 H 3.240222 3.838549 6.111541 4.607143 3.883933 34 H 2.645197 4.510092 5.149833 5.945716 4.135850 35 H 6.341664 4.878599 5.739970 4.914663 6.512261 36 H 6.020831 5.792181 4.341071 6.411271 6.495007 37 H 6.910528 4.658432 5.957324 5.393476 7.551777 38 H 3.706802 5.654397 5.090493 5.583095 3.187846 39 H 4.603490 7.258906 3.369686 7.386745 4.193922 40 H 4.714025 8.513583 2.161183 9.971232 6.017747 41 H 5.591632 9.418320 2.143918 9.810260 5.318382 42 H 1.080340 6.927806 4.875601 8.203935 3.149902 43 H 7.620461 1.079855 9.811901 2.943066 8.517494 44 H 3.134654 8.551723 5.900661 8.601799 1.080361 45 H 9.176155 2.746005 11.343090 2.161946 9.653892 46 H 7.212851 4.024198 8.803122 2.146125 6.907892 47 H 10.888768 5.076794 13.182736 3.404427 10.992110 48 H 9.315823 5.884824 11.089137 3.404744 8.698427 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748069 4.815015 6.820941 6.052649 6.952387 34 H 7.012009 6.349740 8.218293 7.659160 8.504232 35 H 6.209178 4.755847 7.159622 5.936224 7.043517 36 H 7.668921 6.417789 8.736825 7.656006 8.732629 37 H 6.493919 5.651921 7.607656 6.898563 7.785609 38 H 6.942345 5.169708 7.782322 6.244722 7.480561 39 H 8.779722 6.966943 9.660040 8.039436 9.332348 40 H 11.148912 10.203324 12.378837 11.530646 12.554982 41 H 11.191970 9.446557 12.120306 10.521563 11.816801 42 H 9.260691 8.437854 10.372102 9.642108 10.546211 43 H 2.930861 4.299475 4.259553 5.300440 5.284323 44 H 9.807605 8.157099 10.517444 8.991275 10.145403 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266285 3.314919 0.000000 34 H 9.868265 2.595272 1.778606 0.000000 35 H 8.292827 3.058508 4.276900 4.727828 0.000000 36 H 10.020033 2.493837 4.742107 4.532872 1.776047 37 H 9.104524 2.475473 4.896662 4.856704 1.774496 38 H 8.646910 4.034885 2.568281 3.478299 3.477091 39 H 10.482643 4.300053 4.508519 4.619377 3.513604 40 H 13.914137 4.513235 6.141341 4.679414 6.470442 41 H 12.962095 5.791035 6.572841 6.161505 5.545219 42 H 11.825818 4.755018 3.634097 2.541517 6.740118 43 H 6.624517 5.157611 4.669507 5.284460 5.936719 44 H 11.129558 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830185 6.005076 7.066072 6.642527 46 H 4.598456 5.585189 4.269233 5.814586 3.952177 47 H 2.675067 8.948876 7.736476 9.076928 8.160381 48 H 2.675715 8.056727 6.502804 8.162292 6.180771 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139678 4.681539 2.399557 0.000000 40 H 4.982740 6.188880 6.023457 4.948185 0.000000 41 H 4.513166 6.280411 4.739076 2.495003 4.297512 42 H 6.247161 7.042442 4.523537 5.259579 4.309751 43 H 6.831115 5.625385 6.642801 8.316919 9.352781 44 H 7.182427 8.308151 3.712038 4.569610 6.816142 45 H 7.950376 6.657794 7.495623 9.291910 11.200519 46 H 5.623811 5.094787 4.210685 5.939494 9.435429 47 H 9.705765 8.494676 8.828907 10.721141 13.289277 48 H 7.925051 7.345181 6.299328 8.004441 11.858921 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461526 7.598381 0.000000 44 H 5.549833 4.165655 9.358834 0.000000 45 H 11.635809 9.355290 2.296798 10.330668 0.000000 46 H 8.422871 7.817696 4.765060 7.319303 4.294303 47 H 13.173602 11.225842 4.717127 11.489965 2.455646 48 H 10.456946 10.003102 6.316389 8.897093 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193799229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772469377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 47. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000430 -0.000003000 -0.000001969 2 9 0.000000306 -0.000001999 -0.000000382 3 9 -0.000000236 0.000001672 0.000000249 4 8 -0.000000201 0.000001433 0.000000519 5 7 0.000000175 -0.000000819 0.000002778 6 7 0.000000017 -0.000000362 -0.000001367 7 7 -0.000000033 0.000000496 0.000003504 8 7 0.000000211 -0.000000698 0.000004819 9 7 -0.000000294 0.000001741 -0.000000261 10 6 -0.000000005 0.000000154 0.000000110 11 6 0.000000040 -0.000000344 -0.000001553 12 6 0.000000203 -0.000001174 0.000001271 13 6 -0.000000063 0.000000559 0.000000140 14 6 -0.000000185 0.000001004 -0.000002685 15 6 0.000000170 -0.000001045 -0.000001612 16 6 0.000000050 -0.000000536 -0.000000101 17 6 -0.000000327 0.000002048 0.000000397 18 6 0.000000151 -0.000001286 -0.000001506 19 6 0.000000020 -0.000000192 -0.000000102 20 6 -0.000000381 0.000002437 0.000000475 21 6 0.000000232 -0.000001428 0.000003568 22 6 0.000000405 -0.000002794 -0.000001800 23 6 -0.000000199 0.000001312 0.000000205 24 6 0.000000090 -0.000000655 -0.000001248 25 6 -0.000000048 0.000000503 0.000004781 26 6 0.000000218 -0.000001448 -0.000001624 27 6 -0.000000123 0.000000783 -0.000000638 28 6 0.000000102 -0.000000837 -0.000001365 29 6 -0.000000221 0.000001392 -0.000000372 30 6 -0.000000129 0.000000583 -0.000000727 31 6 -0.000000152 0.000001250 -0.000000502 32 1 0.000000164 -0.000001220 -0.000001910 33 1 0.000000222 -0.000001281 0.000001390 34 1 0.000000352 -0.000002236 0.000000901 35 1 -0.000000321 0.000001881 -0.000002354 36 1 -0.000000269 0.000001499 -0.000002682 37 1 -0.000000144 0.000000611 -0.000003854 38 1 -0.000000228 0.000001547 0.000001640 39 1 -0.000000436 0.000002913 0.000000612 40 1 0.000000165 -0.000001072 -0.000000288 41 1 -0.000000543 0.000003607 0.000000692 42 1 0.000000427 -0.000002507 0.000003162 43 1 0.000000557 -0.000003751 -0.000001934 44 1 -0.000000137 0.000001376 0.000005634 45 1 0.000000368 -0.000002587 -0.000002119 46 1 -0.000000225 0.000001418 -0.000000339 47 1 0.000000210 -0.000001485 -0.000001667 48 1 -0.000000385 0.000002538 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000051 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= -1.59D-11 DEPred=-1.99D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.04309830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62271 0.37729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 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-3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 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 0.000004 0.000004 NO Predicted change in Energy=-5.900657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707132 2.595518 2 9 0 -3.549904 -0.986246 1.770202 3 9 0 -6.992734 -0.953903 -1.394680 4 8 0 -0.814902 0.232478 -1.269219 5 7 0 -2.113600 2.018081 0.699671 6 7 0 1.554231 -1.055085 0.250581 7 7 0 -1.845296 2.724887 -0.422798 8 7 0 -3.653245 3.571438 0.626068 9 7 0 8.627943 0.999025 -1.668084 10 6 0 -1.513030 -0.224061 -0.137168 11 6 0 -0.879503 -1.583709 0.285859 12 6 0 -1.361784 0.816087 1.000587 13 6 0 -2.998514 -0.432734 -0.467577 14 6 0 -0.817891 -2.562559 -0.891196 15 6 0 0.487906 -1.412400 0.896636 16 6 0 -3.943215 -0.798711 0.489565 17 6 0 -3.470735 -0.253384 -1.767725 18 6 0 2.656780 -0.986628 1.076199 19 6 0 -5.286718 -0.979863 0.211887 20 6 0 -4.810253 -0.424941 -2.099531 21 6 0 -3.197495 2.528924 1.301366 22 6 0 2.414571 -1.304202 2.384054 23 6 0 -5.696306 -0.785230 -1.097855 24 6 0 3.951397 -0.574438 0.500171 25 6 0 -2.795514 3.643939 -0.420681 26 6 0 5.149794 -0.724826 1.208849 27 6 0 3.986530 -0.017644 -0.784013 28 6 0 6.354427 -0.319835 0.656983 29 6 0 5.185956 0.388832 -1.347091 30 6 0 6.375608 0.240348 -0.625632 31 6 0 7.621251 0.659713 -1.202533 32 1 0 -1.532489 -2.000849 1.057462 33 1 0 -0.306857 1.078877 1.099839 34 1 0 -1.726894 0.428188 1.950448 35 1 0 -0.157118 -2.177663 -1.668627 36 1 0 -1.813188 -2.713650 -1.315794 37 1 0 -0.436481 -3.528710 -0.552623 38 1 0 -1.008378 1.180247 -1.368693 39 1 0 -2.756866 0.021749 -2.534260 40 1 0 -5.984100 -1.260581 0.990669 41 1 0 -5.164519 -0.283307 -3.113211 42 1 0 -3.605922 2.119121 2.213717 43 1 0 3.099177 -1.311062 3.219132 44 1 0 -2.864384 4.390470 -1.198581 45 1 0 5.150999 -1.172897 2.196288 46 1 0 3.059624 0.093942 -1.333912 47 1 0 7.278042 -0.440960 1.211325 48 1 0 5.205155 0.821679 -2.340820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602035 4.266568 6.291966 0.000000 5 N 5.072404 3.497855 6.084812 2.958297 0.000000 6 N 2.560201 5.325991 8.704465 3.095222 4.806144 7 N 5.961612 4.635455 6.401107 2.826702 1.353329 8 N 7.156755 4.700234 5.976146 4.774616 2.188342 9 N 9.349087 12.808711 15.744657 9.482300 11.046515 10 C 3.851485 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113082 6.371221 2.391856 3.829769 12 C 3.662321 2.937444 6.370068 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921581 4.126948 6.400778 2.820486 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745545 3.617929 18 C 2.534771 6.245364 9.960895 4.363460 5.650362 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590841 21 C 5.939790 3.563764 5.813998 4.190265 1.340830 22 C 1.715963 6.004404 10.143910 5.112463 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619192 11.113435 5.147763 6.598875 25 C 7.097422 5.177614 6.301228 4.034961 2.088925 26 C 4.707195 8.721709 12.420621 6.529537 7.780727 27 C 4.968482 8.016237 11.036020 4.832364 6.599780 28 C 6.081089 9.988951 13.518804 7.444097 8.784940 29 C 6.286965 9.376759 12.252579 6.003400 7.754174 30 C 6.760402 10.283985 13.443594 7.219259 8.774020 31 C 8.191661 11.676517 14.704055 8.447228 10.011537 32 H 2.776255 2.367991 6.076460 3.303956 4.076458 33 H 3.337241 3.902752 7.419957 2.566503 2.075225 34 H 3.340743 2.314406 6.389767 3.352057 2.059550 35 H 4.386971 4.975542 6.949696 2.530017 5.200089 36 H 4.788837 3.939985 5.470889 3.111014 5.151856 37 H 3.828917 4.642526 7.093880 3.847499 5.928563 38 H 5.213371 4.583199 6.353565 0.972417 2.490304 39 H 6.455409 4.491476 4.493675 2.327221 3.854535 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349689 5.191227 2.597194 4.752422 5.398385 42 H 5.817873 3.137379 5.825332 4.845622 2.128279 43 H 2.453021 6.812869 11.102319 6.152058 6.678617 44 H 8.044402 6.180023 6.756038 4.636191 3.129739 45 H 4.441315 8.713329 12.665435 7.041079 8.074442 46 H 4.896157 7.381612 10.107006 3.877542 5.882179 47 H 6.782587 10.856063 14.515833 8.491311 9.721709 48 H 7.107835 9.839723 12.362700 6.143010 8.014995 6 7 8 9 10 6 N 0.000000 7 N 5.128197 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611704 10.687285 12.755705 0.000000 10 C 3.201412 2.981321 4.423671 10.328551 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544988 2.429676 3.603195 10.341659 1.548958 13 C 4.650866 3.361917 4.202157 11.775638 1.536027 14 C 3.033660 5.406666 6.925839 10.124831 2.553497 15 C 1.296962 4.929694 6.485443 8.868650 2.546496 16 C 5.508607 4.201120 4.381885 12.881044 2.574649 17 C 5.474173 3.649792 4.515841 12.163736 2.547977 18 C 1.379111 6.024204 7.797115 6.865034 4.409205 19 C 6.841472 5.096213 4.853259 14.179848 3.864428 20 C 6.813719 4.639377 4.973792 13.520316 3.842252 21 C 6.043854 2.199906 1.323091 12.288174 3.533515 22 C 2.313861 6.500650 7.980023 7.767282 4.790544 23 C 7.379796 5.254228 5.111416 14.446205 4.328699 24 C 2.457585 6.733429 8.662258 5.389545 5.512615 25 C 6.438300 1.321959 1.355227 11.791818 4.084920 26 C 3.735696 7.968317 9.812799 4.831762 6.815846 27 C 2.839499 6.454622 8.557804 4.833002 5.541316 28 C 4.873155 8.813156 10.737619 3.509159 7.908017 29 C 4.222189 7.466591 9.599678 3.510362 6.834908 30 C 5.068685 8.590537 10.641466 2.595248 7.917378 31 C 6.469993 9.720516 11.787119 1.159870 9.238568 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956126 2.719295 4.199480 9.354059 2.163952 34 H 3.981887 3.304716 3.917248 10.983728 2.197568 35 H 2.805753 5.332638 7.109197 9.341768 2.828502 36 H 4.067417 5.511456 6.830737 11.087167 2.770796 37 H 3.275193 6.411637 7.883463 10.193548 3.500324 38 H 3.766394 1.995260 4.085607 9.642674 1.934789 39 H 5.244089 3.549110 4.836472 11.459459 2.711752 40 H 7.577360 5.917055 5.377195 15.022868 4.726189 41 H 7.553300 5.225399 5.578999 13.927124 4.711021 42 H 6.368412 3.227688 2.152230 12.883728 3.923947 43 H 3.356289 7.348493 8.726854 7.732311 5.806787 44 H 7.160887 2.101082 2.149991 11.991493 4.924089 45 H 4.091014 8.426178 10.123686 5.633805 7.124225 46 H 2.469229 5.640057 7.810065 5.651285 4.737350 47 H 5.836282 9.794296 11.659112 3.490957 8.896540 48 H 4.854570 7.550488 9.738319 3.492778 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845167 4.491898 17 C 3.563910 3.640741 1.394828 3.624662 4.910497 18 C 3.672389 4.405038 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831145 20 C 4.741690 4.800294 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455454 6.032664 5.411101 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074823 5.075013 2.792774 5.196205 6.528079 24 C 4.939854 5.514877 7.018396 5.351133 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171121 26 C 6.159709 6.694658 8.324100 6.587922 4.722652 27 C 5.222592 5.699507 7.004518 5.437880 4.124354 28 C 7.352881 7.806939 9.420981 7.672601 5.972203 29 C 6.583862 6.969006 8.272488 6.705574 5.509122 30 C 7.536221 7.927377 9.399584 7.724845 6.301897 31 C 8.916898 9.250574 10.701075 9.038754 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842508 1.091687 3.462193 4.181559 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544126 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423014 2.715577 3.777947 3.753985 39 H 3.749008 3.882315 2.129819 3.624629 4.935218 40 H 5.163146 5.067391 3.424257 5.650334 6.474469 41 H 5.621929 5.709011 3.422469 5.387534 7.021655 42 H 4.986075 2.864566 3.751032 6.271501 5.564690 43 H 4.950588 5.417276 7.179492 5.814160 3.496140 44 H 6.467931 4.457618 4.880128 7.254463 7.021473 45 H 6.339200 6.913907 8.605729 6.862314 4.846740 46 H 4.577651 5.051756 6.142390 4.721029 3.722653 47 H 8.289023 8.733337 10.412799 8.629362 6.866489 48 H 7.050418 7.368156 8.507807 7.059147 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151532 6.832448 4.226511 4.784601 22 C 6.653273 7.278620 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897804 7.767527 1.475717 9.251500 9.140422 25 C 4.677916 4.178466 7.308237 5.290159 4.840816 26 C 9.121713 9.132129 2.510230 10.487124 10.499422 27 C 8.069258 7.525561 2.483456 9.376077 8.903925 28 C 10.310130 10.120150 3.780601 11.668334 11.500413 29 C 9.387509 8.690666 3.763104 10.676172 10.057464 30 C 10.430791 9.924647 4.269821 11.755858 11.302145 31 C 11.778245 11.143848 5.705175 13.088333 12.510930 32 H 2.753042 3.846052 4.310334 3.981412 4.815997 33 H 4.137737 4.473027 3.612481 5.461308 5.725209 34 H 2.924301 4.162972 4.688563 4.204467 5.161130 35 H 4.570977 3.833109 4.107390 5.593197 4.990930 36 H 3.385754 3.000768 5.355824 4.171959 3.851601 37 H 4.564672 4.627195 4.322442 5.532259 5.581773 38 H 3.997833 2.877104 4.909810 5.046633 4.191063 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405907 4.636695 7.082448 4.054146 5.150414 43 H 7.570226 8.315718 2.212043 8.914957 9.572485 44 H 5.562491 4.717729 8.035612 6.057854 5.271271 45 H 9.260542 9.533793 2.740515 10.626431 10.873824 46 H 7.291204 6.553962 2.671806 8.555932 7.924038 47 H 11.250134 11.155543 4.655327 12.615961 12.533511 48 H 9.712333 8.761009 4.630357 10.947204 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794156 8.841909 0.000000 24 C 7.834503 2.538387 9.781426 0.000000 25 C 2.090525 7.713341 5.337668 8.010212 0.000000 26 C 8.959503 3.032859 11.088843 1.400356 9.212459 27 C 7.902154 3.763368 9.718282 1.400137 7.715914 28 C 9.988487 4.412961 12.186723 2.421563 10.029671 29 C 9.048568 4.946553 10.948250 2.421653 8.669362 30 C 10.029716 5.208998 12.124600 2.794299 9.784473 31 C 11.260938 6.620430 13.396124 4.229676 10.863972 32 H 4.832243 4.221901 4.843603 5.693701 5.970241 33 H 3.240222 3.838547 6.111540 4.607145 3.883933 34 H 2.645197 4.510091 5.149832 5.945717 4.135850 35 H 6.341664 4.878600 5.739970 4.914662 6.512262 36 H 6.020831 5.792181 4.341072 6.411271 6.495008 37 H 6.910528 4.658434 5.957325 5.393475 7.551777 38 H 3.706802 5.654395 5.090494 5.583094 3.187846 39 H 4.603488 7.258906 3.369686 7.386745 4.193921 40 H 4.714026 8.513583 2.161183 9.971232 6.017749 41 H 5.591630 9.418320 2.143918 9.810261 5.318381 42 H 1.080340 6.927806 4.875599 8.203937 3.149902 43 H 7.620459 1.079855 9.811901 2.943066 8.517491 44 H 3.134654 8.551721 5.900661 8.601799 1.080361 45 H 9.176150 2.746004 11.343090 2.161946 9.653886 46 H 7.212862 4.024199 8.803123 2.146125 6.907903 47 H 10.888765 5.076794 13.182737 3.404427 10.992105 48 H 9.315833 5.884825 11.089138 3.404744 8.698437 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748067 4.815022 6.820940 6.052655 6.952389 34 H 7.012008 6.349745 8.218294 7.659165 8.504235 35 H 6.209180 4.755843 7.159623 5.936221 7.043516 36 H 7.668922 6.417786 8.736827 7.656003 8.732629 37 H 6.493922 5.651917 7.607658 6.898559 7.785608 38 H 6.942342 5.169710 7.782320 6.244724 7.480561 39 H 8.779722 6.966944 9.660040 8.039436 9.332348 40 H 11.148912 10.203326 12.378837 11.530647 12.554982 41 H 11.191971 9.446558 12.120306 10.521563 11.816802 42 H 9.260690 8.437860 10.372102 9.642115 10.546214 43 H 2.930860 4.299476 4.259553 5.300441 5.284324 44 H 9.807601 8.157105 10.517441 8.991281 10.145405 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266288 3.314919 0.000000 34 H 9.868268 2.595272 1.778606 0.000000 35 H 8.292826 3.058508 4.276901 4.727828 0.000000 36 H 10.020032 2.493837 4.742107 4.532872 1.776047 37 H 9.104522 2.475473 4.896662 4.856703 1.774496 38 H 8.646910 4.034885 2.568280 3.478298 3.477091 39 H 10.482643 4.300055 4.508519 4.619377 3.513606 40 H 13.914138 4.513235 6.141341 4.679414 6.470441 41 H 12.962095 5.791037 6.572840 6.161504 5.545221 42 H 11.825821 4.755019 3.634097 2.541518 6.740118 43 H 6.624517 5.157611 4.669505 5.284460 5.936719 44 H 11.129560 6.907433 4.773921 5.187480 7.119733 45 H 4.583949 6.830186 6.005071 7.066069 6.642531 46 H 4.598456 5.585188 4.269244 5.814594 3.952170 47 H 2.675067 8.948876 7.736474 9.076927 8.160383 48 H 2.675714 8.056726 6.502812 8.162299 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139680 4.681542 2.399557 0.000000 40 H 4.982739 6.188879 6.023457 4.948185 0.000000 41 H 4.513168 6.280413 4.739077 2.495003 4.297512 42 H 6.247161 7.042442 4.523537 5.259577 4.309752 43 H 6.831116 5.625387 6.642798 8.316919 9.352781 44 H 7.182428 8.308152 3.712038 4.569608 6.816144 45 H 7.950380 6.657800 7.495619 9.291910 11.200519 46 H 5.623806 5.094779 4.210690 5.939495 9.435430 47 H 9.705767 8.494679 8.828905 10.721142 13.289276 48 H 7.925047 7.345175 6.299333 8.004442 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047896 0.000000 43 H 10.461526 7.598380 0.000000 44 H 5.549831 4.165655 9.358831 0.000000 45 H 11.635810 9.355285 2.296796 10.330661 0.000000 46 H 8.422871 7.817706 4.765061 7.319313 4.294303 47 H 13.173602 11.225840 4.717126 11.489959 2.455646 48 H 10.456947 10.003112 6.316390 8.897103 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193308447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771978620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1451 420. 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 = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003023 -0.000001972 2 9 0.000000304 -0.000001979 -0.000000394 3 9 -0.000000237 0.000001662 0.000000250 4 8 -0.000000210 0.000001432 0.000000538 5 7 0.000000177 -0.000000810 0.000002765 6 7 0.000000029 -0.000000312 -0.000001365 7 7 -0.000000059 0.000000461 0.000003594 8 7 0.000000145 -0.000000678 0.000004835 9 7 -0.000000364 0.000001730 -0.000000225 10 6 -0.000000038 0.000000162 0.000000122 11 6 0.000000019 -0.000000335 -0.000001561 12 6 0.000000191 -0.000001139 0.000001304 13 6 -0.000000073 0.000000559 0.000000134 14 6 -0.000000186 0.000001012 -0.000002679 15 6 0.000000158 -0.000001053 -0.000001605 16 6 0.000000059 -0.000000522 -0.000000136 17 6 -0.000000283 0.000002025 0.000000450 18 6 0.000000166 -0.000001323 -0.000001525 19 6 0.000000063 -0.000000180 -0.000000060 20 6 -0.000000371 0.000002429 0.000000461 21 6 0.000000314 -0.000001472 0.000003568 22 6 0.000000411 -0.000002787 -0.000001806 23 6 -0.000000233 0.000001316 0.000000192 24 6 0.000000114 -0.000000648 -0.000001235 25 6 -0.000000009 0.000000488 0.000004711 26 6 0.000000172 -0.000001556 -0.000001655 27 6 -0.000000154 0.000000852 -0.000000561 28 6 0.000000112 -0.000000977 -0.000001267 29 6 -0.000000374 0.000001502 -0.000000418 30 6 -0.000000229 0.000000555 -0.000000677 31 6 0.000000139 0.000001336 -0.000000638 32 1 0.000000159 -0.000001212 -0.000001917 33 1 0.000000209 -0.000001284 0.000001391 34 1 0.000000358 -0.000002221 0.000000888 35 1 -0.000000319 0.000001879 -0.000002361 36 1 -0.000000262 0.000001501 -0.000002679 37 1 -0.000000142 0.000000608 -0.000003853 38 1 -0.000000229 0.000001544 0.000001608 39 1 -0.000000444 0.000002897 0.000000605 40 1 0.000000153 -0.000001064 -0.000000287 41 1 -0.000000542 0.000003596 0.000000680 42 1 0.000000436 -0.000002506 0.000003158 43 1 0.000000553 -0.000003754 -0.000001940 44 1 -0.000000148 0.000001389 0.000005616 45 1 0.000000384 -0.000002653 -0.000002171 46 1 -0.000000227 0.000001490 -0.000000312 47 1 0.000000247 -0.000001557 -0.000001696 48 1 -0.000000382 0.000002625 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000079 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= 3.82D-11 DEPred=-5.90D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.58802538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42578 0.57422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 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A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 -0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 -0.00000 -0.00000 -0.00000 -2.84004 D6 -0.75446 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0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 -0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 -0.00000 0.00000 0.00000 0.00000 1.25402 D32 -2.98332 0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 -0.00000 0.00000 0.00000 0.00000 -0.81661 D35 1.22922 0.00000 0.00000 0.00000 0.00000 1.22922 D36 1.17953 0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 -0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 -0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 -0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00000 0.00000 0.06873 D50 1.15333 0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 0.00000 0.00000 0.00000 0.00000 -1.99377 D52 -0.96530 -0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 -0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 0.00000 -0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 -0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 -0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 -0.00000 0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93039 0.00000 0.00000 0.00000 0.00000 1.93039 D64 -1.22046 0.00000 0.00000 0.00000 0.00000 -1.22046 D65 -2.17189 0.00000 0.00000 0.00000 0.00000 -2.17189 D66 0.96045 0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10448 0.00000 0.00000 0.00000 0.00000 -0.10448 D68 3.02786 0.00000 0.00000 0.00000 0.00000 3.02786 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 -0.00000 -0.00000 -0.00000 0.01548 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 0.00000 0.00000 3.13836 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92758 0.00000 0.00000 0.00000 0.00000 -2.92758 D90 0.21570 0.00000 0.00000 0.00000 0.00000 0.21570 D91 0.22894 0.00000 0.00000 0.00000 0.00000 0.22895 D92 -2.91097 0.00000 0.00000 0.00000 0.00000 -2.91096 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 -0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.533071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707135 2.595517 2 9 0 -3.549904 -0.986234 1.770205 3 9 0 -6.992733 -0.953906 -1.394678 4 8 0 -0.814902 0.232477 -1.269221 5 7 0 -2.113599 2.018082 0.699669 6 7 0 1.554230 -1.055084 0.250581 7 7 0 -1.845300 2.724886 -0.422802 8 7 0 -3.653245 3.571438 0.626070 9 7 0 8.627943 0.999028 -1.668080 10 6 0 -1.513029 -0.224060 -0.137169 11 6 0 -0.879503 -1.583708 0.285858 12 6 0 -1.361782 0.816089 1.000585 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817891 -2.562558 -0.891196 15 6 0 0.487906 -1.412400 0.896635 16 6 0 -3.943215 -0.798705 0.489567 17 6 0 -3.470735 -0.253389 -1.767726 18 6 0 2.656780 -0.986630 1.076199 19 6 0 -5.286718 -0.979858 0.211889 20 6 0 -4.810253 -0.424947 -2.099531 21 6 0 -3.197492 2.528925 1.301368 22 6 0 2.414571 -1.304206 2.384053 23 6 0 -5.696306 -0.785232 -1.097854 24 6 0 3.951397 -0.574439 0.500172 25 6 0 -2.795519 3.643938 -0.420682 26 6 0 5.149795 -0.724832 1.208848 27 6 0 3.986530 -0.017638 -0.784010 28 6 0 6.354428 -0.319840 0.656982 29 6 0 5.185955 0.388838 -1.347087 30 6 0 6.375608 0.240349 -0.625630 31 6 0 7.621251 0.659716 -1.202530 32 1 0 -1.532490 -2.000848 1.057461 33 1 0 -0.306854 1.078880 1.099834 34 1 0 -1.726889 0.428190 1.950447 35 1 0 -0.157118 -2.177663 -1.668627 36 1 0 -1.813188 -2.713649 -1.315796 37 1 0 -0.436482 -3.528710 -0.552623 38 1 0 -1.008381 1.180246 -1.368698 39 1 0 -2.756865 0.021740 -2.534262 40 1 0 -5.984100 -1.260572 0.990672 41 1 0 -5.164518 -0.283319 -3.113213 42 1 0 -3.605915 2.119123 2.213721 43 1 0 3.099177 -1.311067 3.219131 44 1 0 -2.864392 4.390467 -1.198584 45 1 0 5.150999 -1.172908 2.196284 46 1 0 3.059623 0.093951 -1.333908 47 1 0 7.278043 -0.440969 1.211323 48 1 0 5.205154 0.821690 -2.340814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602037 4.266568 6.291966 0.000000 5 N 5.072406 3.497847 6.084813 2.958298 0.000000 6 N 2.560201 5.325992 8.704464 3.095222 4.806143 7 N 5.961617 4.635447 6.401103 2.826702 1.353329 8 N 7.156757 4.700223 5.976147 4.774618 2.188342 9 N 9.349086 12.808709 15.744657 9.482300 11.046513 10 C 3.851486 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113085 6.371219 2.391856 3.829769 12 C 3.662323 2.937442 6.370069 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126954 6.400776 2.820485 5.019161 15 C 1.745602 4.153149 7.837110 3.015603 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365401 17 C 6.249060 3.613902 3.610313 2.745545 3.617933 18 C 2.534771 6.245364 9.960894 4.363461 5.650362 19 C 6.540179 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133334 4.590845 21 C 5.939791 3.563755 5.814003 4.190267 1.340830 22 C 1.715963 6.004405 10.143909 5.112466 5.863367 23 C 7.495021 3.587925 1.340626 4.989309 4.891364 24 C 3.982237 7.619191 11.113435 5.147764 6.598874 25 C 7.097426 5.177603 6.301225 4.034962 2.088925 26 C 4.707195 8.721709 12.420620 6.529539 7.780728 27 C 4.968482 8.016235 11.036020 4.832364 6.599775 28 C 6.081088 9.988951 13.518804 7.444099 8.784941 29 C 6.286965 9.376757 12.252579 6.003399 7.754170 30 C 6.760402 10.283983 13.443594 7.219259 8.774018 31 C 8.191661 11.676515 14.704055 8.447228 10.011535 32 H 2.776255 2.367995 6.076457 3.303956 4.076457 33 H 3.337246 3.902751 7.419959 2.566502 2.075226 34 H 3.340743 2.314404 6.389770 3.352057 2.059550 35 H 4.386970 4.975547 6.949696 2.530016 5.200089 36 H 4.788836 3.939992 5.470887 3.111013 5.151856 37 H 3.828915 4.642532 7.093878 3.847498 5.928563 38 H 5.213376 4.583196 6.353562 0.972417 2.490305 39 H 6.455408 4.491476 4.493675 2.327221 3.854541 40 H 6.946828 2.570650 2.607926 5.835830 5.080850 41 H 8.349687 5.191227 2.597194 4.752422 5.398391 42 H 5.817871 3.137370 5.825340 4.845624 2.128278 43 H 2.453021 6.812869 11.102317 6.152061 6.678620 44 H 8.044407 6.180012 6.756032 4.636192 3.129739 45 H 4.441315 8.713330 12.665434 7.041081 8.074445 46 H 4.896157 7.381610 10.107006 3.877540 5.882172 47 H 6.782587 10.856063 14.515832 8.491312 9.721711 48 H 7.107835 9.839721 12.362701 6.143009 8.014989 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611705 10.687288 12.755705 0.000000 10 C 3.201411 2.981320 4.423670 10.328550 0.000000 11 C 2.490732 4.472018 5.863866 10.043901 1.558509 12 C 3.544986 2.429676 3.603195 10.341656 1.548958 13 C 4.650865 3.361914 4.202156 11.775638 1.536026 14 C 3.033660 5.406665 6.925838 10.124832 2.553497 15 C 1.296962 4.929695 6.485443 8.868650 2.546496 16 C 5.508607 4.201114 4.381879 12.881044 2.574649 17 C 5.474171 3.649792 4.515847 12.163736 2.547977 18 C 1.379111 6.024207 7.797116 6.865034 4.409205 19 C 6.841471 5.096207 4.853254 14.179847 3.864428 20 C 6.813717 4.639377 4.973798 13.520316 3.842252 21 C 6.043852 2.199906 1.323092 12.288170 3.533515 22 C 2.313861 6.500655 7.980025 7.767282 4.790545 23 C 7.379795 5.254224 5.111417 14.446205 4.328699 24 C 2.457585 6.733433 8.662258 5.389545 5.512615 25 C 6.438301 1.321959 1.355227 11.791820 4.084919 26 C 3.735696 7.968324 9.812801 4.831762 6.815846 27 C 2.839499 6.454622 8.557801 4.833002 5.541314 28 C 4.873155 8.813162 10.737621 3.509159 7.908017 29 C 4.222189 7.466590 9.599675 3.510363 6.834906 30 C 5.068685 8.590540 10.641466 2.595248 7.917377 31 C 6.469993 9.720519 11.787119 1.159870 9.238567 32 H 3.327667 4.962015 5.977798 10.939023 2.141144 33 H 2.956124 2.719297 4.199480 9.354054 2.163952 34 H 3.981883 3.304716 3.917248 10.983722 2.197569 35 H 2.805754 5.332638 7.109198 9.341769 2.828502 36 H 4.067417 5.511454 6.830737 11.087168 2.770796 37 H 3.275194 6.411636 7.883462 10.193550 3.500324 38 H 3.766396 1.995261 4.085610 9.642676 1.934789 39 H 5.244087 3.549114 4.836481 11.459460 2.711752 40 H 7.577360 5.917048 5.377187 15.022868 4.726189 41 H 7.553298 5.225401 5.579008 13.927125 4.711021 42 H 6.368408 3.227688 2.152230 12.883722 3.923948 43 H 3.356289 7.348499 8.726856 7.732310 5.806788 44 H 7.160889 2.101082 2.149991 11.991499 4.924088 45 H 4.091014 8.426186 10.123691 5.633805 7.124226 46 H 2.469229 5.640053 7.810059 5.651285 4.737347 47 H 5.836282 9.794303 11.659116 3.490957 8.896540 48 H 4.854570 7.550485 9.738314 3.492779 7.147281 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845170 4.491899 17 C 3.563907 3.640744 1.394828 3.624658 4.910495 18 C 3.672389 4.405037 5.888327 4.292730 2.217553 19 C 4.449005 4.387778 2.448857 4.867459 5.831145 20 C 4.741687 4.800296 2.438388 4.687047 6.166243 21 C 4.828880 2.528658 3.455456 6.032665 5.411100 22 C 3.915542 4.546479 6.180027 4.770694 2.436423 23 C 5.074821 5.075015 2.792775 5.196203 6.528078 24 C 4.939854 5.514875 7.018395 5.351134 3.585406 25 C 5.612361 3.474526 4.081990 6.530925 6.171122 26 C 6.159709 6.694657 8.324100 6.587920 4.722651 27 C 5.222593 5.699501 7.004517 5.437883 4.124355 28 C 7.352881 7.806938 9.420981 7.672600 5.972202 29 C 6.583862 6.969001 8.272487 6.705576 5.509122 30 C 7.536221 7.927373 9.399583 7.724846 6.301897 31 C 8.916898 9.250570 10.701075 9.038755 7.719117 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622862 34 H 2.745297 1.089039 2.864447 4.224428 3.066530 35 H 2.166711 4.187894 3.544127 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777946 3.753987 39 H 3.749004 3.882318 2.129819 3.624622 4.935216 40 H 5.163147 5.067391 3.424257 5.650337 6.474469 41 H 5.621926 5.709014 3.422469 5.387528 7.021652 42 H 4.986075 2.864565 3.751035 6.271502 5.564687 43 H 4.950588 5.417277 7.179493 5.814159 3.496140 44 H 6.467930 4.457618 4.880124 7.254462 7.021475 45 H 6.339199 6.913908 8.605729 6.862311 4.846740 46 H 4.577652 5.051748 6.142389 4.721033 3.722653 47 H 8.289023 8.733337 10.412799 8.629361 6.866489 48 H 7.050419 7.368149 8.507806 7.059150 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794997 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505459 4.151539 6.832447 4.226510 4.784608 22 C 6.653273 7.278620 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897803 7.767527 1.475717 9.251499 9.140421 25 C 4.677909 4.178469 7.308240 5.290152 4.840817 26 C 9.121713 9.132129 2.510230 10.487124 10.499421 27 C 8.069257 7.525561 2.483456 9.376076 8.903925 28 C 10.310130 10.120150 3.780601 11.668333 11.500413 29 C 9.387508 8.690666 3.763104 10.676171 10.057464 30 C 10.430790 9.924647 4.269821 11.755857 11.302145 31 C 11.778245 11.143848 5.705176 13.088333 12.510931 32 H 2.753043 3.846048 4.310334 3.981412 4.815993 33 H 4.137737 4.473028 3.612481 5.461308 5.725210 34 H 2.924302 4.162975 4.688559 4.204469 5.161133 35 H 4.570980 3.833107 4.107390 5.593199 4.990927 36 H 3.385758 3.000763 5.355824 4.171961 3.851596 37 H 4.564675 4.627190 4.322442 5.532261 5.581768 38 H 3.997830 2.877103 4.909814 5.046630 4.191061 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405907 4.636703 7.082444 4.054148 5.150424 43 H 7.570226 8.315718 2.212043 8.914956 9.572484 44 H 5.562483 4.717730 8.035617 6.057845 5.271271 45 H 9.260542 9.533792 2.740515 10.626431 10.873823 46 H 7.291202 6.553962 2.671806 8.555931 7.924038 47 H 11.250134 11.155543 4.655327 12.615961 12.533511 48 H 9.712332 8.761009 4.630357 10.947203 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834500 2.538386 9.781426 0.000000 25 C 2.090525 7.713345 5.337665 8.010215 0.000000 26 C 8.959503 3.032859 11.088842 1.400356 9.212465 27 C 7.902149 3.763368 9.718282 1.400137 7.715914 28 C 9.988487 4.412961 12.186723 2.421563 10.029676 29 C 9.048562 4.946553 10.948250 2.421653 8.669361 30 C 10.029713 5.208998 12.124599 2.794299 9.784476 31 C 11.260935 6.620430 13.396125 4.229676 10.863975 32 H 4.832242 4.221901 4.843601 5.693701 5.970239 33 H 3.240222 3.838550 6.111541 4.607142 3.883934 34 H 2.645196 4.510089 5.149835 5.945712 4.135850 35 H 6.341665 4.878599 5.739970 4.914663 6.512262 36 H 6.020832 5.792181 4.341071 6.411271 6.495006 37 H 6.910528 4.658432 5.957323 5.393475 7.551777 38 H 3.706804 5.654400 5.090491 5.583098 3.187847 39 H 4.603497 7.258906 3.369686 7.386745 4.193927 40 H 4.714022 8.513582 2.161183 9.971232 6.017739 41 H 5.591639 9.418319 2.143918 9.810260 5.318385 42 H 1.080340 6.927802 4.875607 8.203932 3.149902 43 H 7.620459 1.079855 9.811900 2.943066 8.517497 44 H 3.134654 8.551727 5.900656 8.601804 1.080361 45 H 9.176151 2.746004 11.343089 2.161946 9.653894 46 H 7.212854 4.024198 8.803123 2.146125 6.907899 47 H 10.888765 5.076794 13.182736 3.404427 10.992113 48 H 9.315826 5.884824 11.089138 3.404744 8.698434 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748067 4.815015 6.820939 6.052647 6.952385 34 H 7.012005 6.349738 8.218289 7.659158 8.504229 35 H 6.209179 4.755846 7.159622 5.936223 7.043516 36 H 7.668921 6.417788 8.736826 7.656005 8.732629 37 H 6.493920 5.651920 7.607657 6.898562 7.785609 38 H 6.942348 5.169712 7.782325 6.244725 7.480564 39 H 8.779722 6.966944 9.660040 8.039437 9.332348 40 H 11.148912 10.203325 12.378836 11.530647 12.554982 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260686 8.437853 10.372098 9.642107 10.546208 43 H 2.930860 4.299476 4.259553 5.300441 5.284323 44 H 9.807609 8.157107 10.517450 8.991283 10.145410 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266283 3.314921 0.000000 34 H 9.868262 2.595273 1.778606 0.000000 35 H 8.292827 3.058508 4.276899 4.727827 0.000000 36 H 10.020033 2.493837 4.742107 4.532873 1.776047 37 H 9.104524 2.475473 4.896662 4.856703 1.774496 38 H 8.646913 4.034885 2.568281 3.478299 3.477090 39 H 10.482644 4.300051 4.508520 4.619380 3.513600 40 H 13.914137 4.513236 6.141341 4.679416 6.470444 41 H 12.962096 5.791032 6.572842 6.161509 5.545217 42 H 11.825815 4.755018 3.634096 2.541517 6.740119 43 H 6.624517 5.157611 4.669509 5.284457 5.936718 44 H 11.129566 6.907431 4.773923 5.187480 7.119733 45 H 4.583949 6.830186 6.005074 7.066067 6.642528 46 H 4.598456 5.585188 4.269233 5.814585 3.952175 47 H 2.675067 8.948876 7.736474 9.076923 8.160381 48 H 2.675715 8.056727 6.502803 8.162291 6.180769 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139672 4.681535 2.399557 0.000000 40 H 4.982743 6.188883 6.023454 4.948185 0.000000 41 H 4.513161 6.280406 4.739075 2.495003 4.297512 42 H 6.247163 7.042442 4.523539 5.259586 4.309751 43 H 6.831115 5.625385 6.642804 8.316919 9.352781 44 H 7.182425 8.308151 3.712039 4.569614 6.816133 45 H 7.950377 6.657796 7.495625 9.291909 11.200519 46 H 5.623810 5.094784 4.210689 5.939495 9.435429 47 H 9.705765 8.494677 8.828910 10.721142 13.289276 48 H 7.925050 7.345180 6.299333 8.004442 11.858922 41 42 43 44 45 41 H 0.000000 42 H 6.047908 0.000000 43 H 10.461525 7.598376 0.000000 44 H 5.549834 4.165655 9.358838 0.000000 45 H 11.635808 9.355283 2.296797 10.330671 0.000000 46 H 8.422871 7.817697 4.765060 7.319311 4.294303 47 H 13.173602 11.225837 4.717126 11.489970 2.455646 48 H 10.456948 10.003103 6.316389 8.897103 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193962682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772632797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002980 -0.000001988 2 9 0.000000302 -0.000002024 -0.000000399 3 9 -0.000000281 0.000001677 0.000000233 4 8 -0.000000211 0.000001442 0.000000493 5 7 0.000000115 -0.000000790 0.000002805 6 7 0.000000024 -0.000000383 -0.000001364 7 7 0.000000036 0.000000533 0.000003519 8 7 0.000000184 -0.000000721 0.000004808 9 7 -0.000000228 0.000001756 -0.000000300 10 6 -0.000000019 0.000000143 0.000000128 11 6 0.000000043 -0.000000343 -0.000001544 12 6 0.000000206 -0.000001177 0.000001234 13 6 -0.000000093 0.000000536 0.000000155 14 6 -0.000000192 0.000000999 -0.000002683 15 6 0.000000144 -0.000001063 -0.000001607 16 6 0.000000116 -0.000000534 -0.000000107 17 6 -0.000000343 0.000002072 0.000000395 18 6 0.000000189 -0.000001278 -0.000001478 19 6 -0.000000024 -0.000000216 -0.000000132 20 6 -0.000000369 0.000002465 0.000000469 21 6 0.000000229 -0.000001484 0.000003531 22 6 0.000000407 -0.000002779 -0.000001803 23 6 -0.000000149 0.000001299 0.000000244 24 6 0.000000081 -0.000000667 -0.000001252 25 6 -0.000000018 0.000000505 0.000004809 26 6 0.000000232 -0.000001453 -0.000001628 27 6 -0.000000118 0.000000803 -0.000000638 28 6 0.000000118 -0.000000822 -0.000001482 29 6 -0.000000114 0.000001412 -0.000000309 30 6 -0.000000032 0.000000608 -0.000000773 31 6 -0.000000398 0.000001177 -0.000000383 32 1 0.000000171 -0.000001226 -0.000001907 33 1 0.000000219 -0.000001279 0.000001391 34 1 0.000000346 -0.000002238 0.000000906 35 1 -0.000000322 0.000001879 -0.000002352 36 1 -0.000000267 0.000001500 -0.000002677 37 1 -0.000000142 0.000000609 -0.000003853 38 1 -0.000000203 0.000001561 0.000001644 39 1 -0.000000434 0.000002934 0.000000627 40 1 0.000000175 -0.000001088 -0.000000281 41 1 -0.000000549 0.000003626 0.000000699 42 1 0.000000407 -0.000002510 0.000003151 43 1 0.000000554 -0.000003743 -0.000001939 44 1 -0.000000130 0.000001389 0.000005633 45 1 0.000000369 -0.000002612 -0.000002127 46 1 -0.000000237 0.000001447 -0.000000328 47 1 0.000000192 -0.000001517 -0.000001678 48 1 -0.000000403 0.000002555 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.41D-11 DEPred=-8.53D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.04608558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 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0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.116487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707125 2.595520 2 9 0 -3.549904 -0.986272 1.770197 3 9 0 -6.992735 -0.953896 -1.394684 4 8 0 -0.814901 0.232478 -1.269214 5 7 0 -2.113602 2.018078 0.699674 6 7 0 1.554231 -1.055088 0.250581 7 7 0 -1.845287 2.724888 -0.422790 8 7 0 -3.653242 3.571439 0.626066 9 7 0 8.627942 0.999020 -1.668092 10 6 0 -1.513031 -0.224063 -0.137165 11 6 0 -0.879503 -1.583712 0.285860 12 6 0 -1.361790 0.816082 1.000593 13 6 0 -2.998514 -0.432736 -0.467576 14 6 0 -0.817890 -2.562560 -0.891196 15 6 0 0.487907 -1.412400 0.896636 16 6 0 -3.943215 -0.798724 0.489562 17 6 0 -3.470736 -0.253372 -1.767723 18 6 0 2.656781 -0.986626 1.076199 19 6 0 -5.286718 -0.979874 0.211882 20 6 0 -4.810254 -0.424925 -2.099530 21 6 0 -3.197501 2.528921 1.301363 22 6 0 2.414570 -1.304195 2.384055 23 6 0 -5.696307 -0.785226 -1.097858 24 6 0 3.951397 -0.574438 0.500170 25 6 0 -2.795503 3.643943 -0.420675 26 6 0 5.149793 -0.724807 1.208855 27 6 0 3.986532 -0.017662 -0.784023 28 6 0 6.354425 -0.319818 0.656986 29 6 0 5.185958 0.388812 -1.347102 30 6 0 6.375608 0.240345 -0.625636 31 6 0 7.621250 0.659710 -1.202539 32 1 0 -1.532487 -2.000854 1.057463 33 1 0 -0.306863 1.078871 1.099851 34 1 0 -1.726906 0.428181 1.950450 35 1 0 -0.157119 -2.177662 -1.668627 36 1 0 -1.813188 -2.713651 -1.315794 37 1 0 -0.436479 -3.528711 -0.552625 38 1 0 -1.008371 1.180250 -1.368682 39 1 0 -2.756867 0.021771 -2.534255 40 1 0 -5.984099 -1.260601 0.990661 41 1 0 -5.164521 -0.283280 -3.113208 42 1 0 -3.605936 2.119116 2.213709 43 1 0 3.099176 -1.311051 3.219134 44 1 0 -2.864365 4.390477 -1.198573 45 1 0 5.150996 -1.172863 2.196301 46 1 0 3.059628 0.093910 -1.333927 47 1 0 7.278039 -0.440929 1.211334 48 1 0 5.205158 0.821644 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602030 4.266569 6.291967 0.000000 5 N 5.072397 3.497871 6.084809 2.958295 0.000000 6 N 2.560200 5.325990 8.704468 3.095221 4.806146 7 N 5.961600 4.635474 6.401113 2.826700 1.353329 8 N 7.156751 4.700260 5.976144 4.774612 2.188342 9 N 9.349087 12.808714 15.744655 9.482298 11.046518 10 C 3.851481 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113075 6.371224 2.391856 3.829769 12 C 3.662314 2.937450 6.370064 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855177 14 C 3.921585 4.126935 6.400782 2.820487 5.019161 15 C 1.745602 4.153144 7.837115 3.015600 4.309852 16 C 5.232675 1.352736 3.588040 3.734035 3.365413 17 C 6.249063 3.613902 3.610313 2.745546 3.617920 18 C 2.534771 6.245364 9.960897 4.363457 5.650360 19 C 6.540180 2.333433 2.343548 4.864215 4.392530 20 C 7.397009 4.108330 2.353686 4.133334 4.590832 21 C 5.939788 3.563786 5.813990 4.190262 1.340830 22 C 1.715963 6.004403 10.143913 5.112458 5.863360 23 C 7.495025 3.587924 1.340627 4.989309 4.891361 24 C 3.982237 7.619193 11.113437 5.147760 6.598876 25 C 7.097413 5.177637 6.301235 4.034958 2.088925 26 C 4.707195 8.721708 12.420623 6.529533 7.780720 27 C 4.968483 8.016241 11.036020 4.832365 6.599791 28 C 6.081089 9.988951 13.518805 7.444093 8.784935 29 C 6.286966 9.376763 12.252578 6.003401 7.754185 30 C 6.760403 10.283987 13.443594 7.219257 8.774023 31 C 8.191662 11.676520 14.704054 8.447226 10.011540 32 H 2.776255 2.367981 6.076467 3.303956 4.076459 33 H 3.337228 3.902755 7.419955 2.566506 2.075225 34 H 3.340743 2.314409 6.389758 3.352057 2.059551 35 H 4.386974 4.975532 6.949697 2.530017 5.200088 36 H 4.788840 3.939970 5.470893 3.111017 5.151856 37 H 3.828923 4.642512 7.093887 3.847499 5.928564 38 H 5.213360 4.583205 6.353571 0.972417 2.490300 39 H 6.455411 4.491476 4.493675 2.327221 3.854520 40 H 6.946828 2.570650 2.607927 5.835831 5.080862 41 H 8.349693 5.191227 2.597194 4.752422 5.398373 42 H 5.817876 3.137400 5.825316 4.845620 2.128279 43 H 2.453021 6.812868 11.102321 6.152052 6.678610 44 H 8.044391 6.180048 6.756050 4.636188 3.129739 45 H 4.441315 8.713326 12.665438 7.041073 8.074428 46 H 4.896158 7.381618 10.107006 3.877546 5.882199 47 H 6.782587 10.856061 14.515834 8.491306 9.721699 48 H 7.107836 9.839729 12.362699 6.143013 8.015012 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687278 12.755704 0.000000 10 C 3.201413 2.981323 4.423671 10.328552 0.000000 11 C 2.490733 4.472019 5.863868 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341667 1.548957 13 C 4.650867 3.361923 4.202159 11.775638 1.536027 14 C 3.033659 5.406667 6.925839 10.124829 2.553497 15 C 1.296961 4.929689 6.485444 8.868650 2.546496 16 C 5.508607 4.201134 4.381900 12.881046 2.574649 17 C 5.474176 3.649789 4.515829 12.163734 2.547977 18 C 1.379111 6.024194 7.797113 6.865034 4.409204 19 C 6.841473 5.096226 4.853271 14.179848 3.864428 20 C 6.813722 4.639376 4.973779 13.520314 3.842253 21 C 6.043858 2.199907 1.323091 12.288179 3.533515 22 C 2.313861 6.500636 7.980018 7.767283 4.790541 23 C 7.379798 5.254234 5.111415 14.446204 4.328699 24 C 2.457585 6.733420 8.662256 5.389545 5.512616 25 C 6.438296 1.321959 1.355227 11.791809 4.084921 26 C 3.735698 7.968300 9.812788 4.831762 6.815844 27 C 2.839497 6.454625 8.557812 4.833001 5.541319 28 C 4.873156 8.813140 10.737609 3.509160 7.908016 29 C 4.222188 7.466593 9.599686 3.510362 6.834911 30 C 5.068686 8.590530 10.641465 2.595248 7.917379 31 C 6.469993 9.720509 11.787118 1.159870 9.238570 32 H 3.327667 4.962018 5.977805 10.939023 2.141145 33 H 2.956131 2.719293 4.199479 9.354070 2.163952 34 H 3.981897 3.304716 3.917249 10.983742 2.197568 35 H 2.805753 5.332637 7.109195 9.341766 2.828502 36 H 4.067416 5.511460 6.830738 11.087165 2.770796 37 H 3.275191 6.411638 7.883464 10.193544 3.500324 38 H 3.766388 1.995256 4.085603 9.642667 1.934790 39 H 5.244093 3.549099 4.836451 11.459456 2.711753 40 H 7.577360 5.917071 5.377215 15.022869 4.726188 41 H 7.553304 5.225394 5.578978 13.927121 4.711021 42 H 6.368420 3.227689 2.152229 12.883741 3.923946 43 H 3.356289 7.348478 8.726847 7.732312 5.806784 44 H 7.160881 2.101082 2.149990 11.991478 4.924091 45 H 4.091016 8.426154 10.123668 5.633805 7.124222 46 H 2.469226 5.640071 7.810083 5.651284 4.737357 47 H 5.836284 9.794275 11.659097 3.490958 8.896537 48 H 4.854568 7.550498 9.738333 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845161 4.491898 17 C 3.563916 3.640736 1.394828 3.624672 4.910500 18 C 3.672390 4.405041 5.888327 4.292732 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741696 4.800288 2.438388 4.687060 6.166249 21 C 4.828883 2.528658 3.455453 6.032664 5.411104 22 C 3.915542 4.546476 6.180027 4.770697 2.436423 23 C 5.074826 5.075010 2.792774 5.196208 6.528082 24 C 4.939854 5.514882 7.018396 5.351133 3.585406 25 C 5.612363 3.474526 4.082000 6.530927 6.171118 26 C 6.159711 6.694656 8.324100 6.587927 4.722653 27 C 5.222591 5.699520 7.004520 5.437873 4.124354 28 C 7.352882 7.806940 9.420981 7.672605 5.972203 29 C 6.583861 6.969019 8.272490 6.705567 5.509121 30 C 7.536222 7.927384 9.399585 7.724844 6.301897 31 C 8.916898 9.250581 10.701075 9.038753 7.719117 32 H 1.093512 2.822676 2.633244 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181559 2.622859 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245989 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726466 38 H 3.223911 2.423012 2.715582 3.777949 3.753978 39 H 3.749016 3.882308 2.129819 3.624644 4.935222 40 H 5.163143 5.067391 3.424257 5.650327 6.474468 41 H 5.621937 5.709003 3.422469 5.387547 7.021660 42 H 4.986078 2.864567 3.751027 6.271501 5.564696 43 H 4.950588 5.417272 7.179491 5.814162 3.496140 44 H 6.467932 4.457618 4.880137 7.254465 7.021468 45 H 6.339203 6.913900 8.605728 6.862324 4.846742 46 H 4.577649 5.051776 6.142394 4.721015 3.722651 47 H 8.289025 8.733334 10.412797 8.629369 6.866490 48 H 7.050416 7.368174 8.507809 7.059136 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.795000 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505472 4.151518 6.832451 4.226516 4.784585 22 C 6.653273 7.278621 1.367481 8.008331 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251501 9.140423 25 C 4.677933 4.178461 7.308228 5.290176 4.840812 26 C 9.121712 9.132130 2.510230 10.487124 10.499423 27 C 8.069261 7.525562 2.483457 9.376079 8.903925 28 C 10.310130 10.120150 3.780602 11.668334 11.500413 29 C 9.387511 8.690666 3.763104 10.676173 10.057464 30 C 10.430792 9.924647 4.269822 11.755859 11.302144 31 C 11.778247 11.143847 5.705176 13.088334 12.510929 32 H 2.753041 3.846060 4.310334 3.981414 4.816006 33 H 4.137738 4.473025 3.612481 5.461308 5.725206 34 H 2.924298 4.162964 4.688571 4.204462 5.161121 35 H 4.570971 3.833116 4.107392 5.593193 4.990935 36 H 3.385745 3.000781 5.355825 4.171953 3.851613 37 H 4.564666 4.627205 4.322443 5.532257 5.581784 38 H 3.997839 2.877107 4.909800 5.046640 4.191067 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405911 4.636677 7.082456 4.054143 5.150394 43 H 7.570225 8.315718 2.212043 8.914957 9.572486 44 H 5.562511 4.717727 8.035600 6.057875 5.271272 45 H 9.260541 9.533794 2.740515 10.626432 10.873826 46 H 7.291207 6.553963 2.671807 8.555935 7.924038 47 H 11.250133 11.155542 4.655327 12.615961 12.533511 48 H 9.712336 8.761008 4.630357 10.947206 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834506 2.538387 9.781427 0.000000 25 C 2.090525 7.713329 5.337675 8.010203 0.000000 26 C 8.959499 3.032858 11.088844 1.400356 9.212441 27 C 7.902168 3.763370 9.718283 1.400137 7.715917 28 C 9.988485 4.412961 12.186724 2.421563 10.029653 29 C 9.048581 4.946554 10.948250 2.421653 8.669363 30 C 10.029721 5.208999 12.124600 2.794299 9.784465 31 C 11.260944 6.620431 13.396124 4.229676 10.863964 32 H 4.832247 4.221900 4.843609 5.693701 5.970245 33 H 3.240222 3.838539 6.111538 4.607150 3.883931 34 H 2.645198 4.510096 5.149824 5.945728 4.135851 35 H 6.341663 4.878603 5.739971 4.914663 6.512260 36 H 6.020830 5.792183 4.341075 6.411271 6.495012 37 H 6.910529 4.658438 5.957330 5.393474 7.551779 38 H 3.706797 5.654382 5.090500 5.583085 3.187842 39 H 4.603468 7.258907 3.369686 7.386746 4.193905 40 H 4.714037 8.513583 2.161184 9.971233 6.017771 41 H 5.591608 9.418323 2.143918 9.810262 5.318370 42 H 1.080340 6.927812 4.875585 8.203947 3.149902 43 H 7.620457 1.079855 9.811902 2.943067 8.517477 44 H 3.134654 8.551706 5.900673 8.601785 1.080361 45 H 9.176139 2.746002 11.343092 2.161946 9.653861 46 H 7.212883 4.024200 8.803124 2.146125 6.907917 47 H 10.888758 5.076793 13.182737 3.404427 10.992082 48 H 9.315852 5.884826 11.089138 3.404744 8.698446 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748063 4.815040 6.820940 6.052672 6.952399 34 H 7.012013 6.349764 8.218301 7.659183 8.504248 35 H 6.209187 4.755835 7.159628 5.936214 7.043515 36 H 7.668927 6.417780 8.736830 7.655998 8.732628 37 H 6.493929 5.651906 7.607663 6.898549 7.785605 38 H 6.942328 5.169708 7.782308 6.244722 7.480554 39 H 8.779722 6.966944 9.660039 8.039436 9.332347 40 H 11.148912 10.203328 12.378837 11.530649 12.554984 41 H 11.191973 9.446557 12.120307 10.521562 11.816801 42 H 9.260693 8.437879 10.372107 9.642133 10.546226 43 H 2.930859 4.299479 4.259553 5.300444 5.284325 44 H 9.807577 8.157103 10.517418 8.991278 10.145390 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266298 3.314914 0.000000 34 H 9.868281 2.595271 1.778606 0.000000 35 H 8.292825 3.058508 4.276904 4.727830 0.000000 36 H 10.020031 2.493837 4.742107 4.532869 1.776047 37 H 9.104519 2.475473 4.896661 4.856705 1.774496 38 H 8.646903 4.034885 2.568278 3.478296 3.477092 39 H 10.482641 4.300065 4.508515 4.619369 3.513618 40 H 13.914139 4.513234 6.141341 4.679410 6.470434 41 H 12.962093 5.791048 6.572836 6.161495 5.545231 42 H 11.825834 4.755023 3.634099 2.541520 6.740117 43 H 6.624519 5.157611 4.669495 5.284463 5.936723 44 H 11.129544 6.907438 4.773919 5.187480 7.119732 45 H 4.583949 6.830188 6.005059 7.066069 6.642543 46 H 4.598456 5.585186 4.269272 5.814617 3.952154 47 H 2.675067 8.948877 7.736469 9.076931 8.160391 48 H 2.675714 8.056724 6.502836 8.162320 6.180753 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976556 4.813244 0.000000 39 H 3.139700 4.681558 2.399556 0.000000 40 H 4.982729 6.188873 6.023464 4.948185 0.000000 41 H 4.513186 6.280430 4.739079 2.495003 4.297512 42 H 6.247158 7.042444 4.523532 5.259556 4.309756 43 H 6.831118 5.625391 6.642784 8.316919 9.352782 44 H 7.182434 8.308153 3.712035 4.569594 6.816170 45 H 7.950390 6.657814 7.495602 9.291911 11.200519 46 H 5.623794 5.094760 4.210695 5.939495 9.435433 47 H 9.705773 8.494688 8.828890 10.721141 13.289276 48 H 7.925037 7.345159 6.299335 8.004440 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047871 0.000000 43 H 10.461528 7.598385 0.000000 44 H 5.549824 4.165655 9.358813 0.000000 45 H 11.635813 9.355282 2.296791 10.330631 0.000000 46 H 8.422870 7.817731 4.765065 7.319323 4.294304 47 H 13.173603 11.225841 4.717125 11.489930 2.455645 48 H 10.456944 10.003135 6.316393 8.897108 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192100542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770770871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000536 -0.000003033 -0.000001927 2 9 0.000000313 -0.000001978 -0.000000413 3 9 -0.000000095 0.000001650 0.000000295 4 8 -0.000000197 0.000001397 0.000000610 5 7 0.000000247 -0.000000967 0.000002821 6 7 0.000000247 -0.000000230 -0.000001525 7 7 -0.000000018 0.000000551 0.000003549 8 7 0.000000220 -0.000000812 0.000004900 9 7 -0.000000263 0.000001758 -0.000000262 10 6 -0.000000022 0.000000178 -0.000000083 11 6 -0.000000023 -0.000000416 -0.000001640 12 6 0.000000192 -0.000001106 0.000001457 13 6 -0.000000012 0.000000602 0.000000101 14 6 -0.000000187 0.000001032 -0.000002674 15 6 -0.000000026 -0.000001076 -0.000001436 16 6 -0.000000107 -0.000000538 -0.000000082 17 6 -0.000000220 0.000001993 0.000000499 18 6 0.000000193 -0.000001410 -0.000001441 19 6 0.000000290 -0.000000171 0.000000101 20 6 -0.000000365 0.000002424 0.000000469 21 6 0.000000139 -0.000001233 0.000003568 22 6 0.000000361 -0.000002733 -0.000001889 23 6 -0.000000471 0.000001343 0.000000026 24 6 0.000000087 -0.000000609 -0.000001207 25 6 -0.000000119 0.000000529 0.000004662 26 6 0.000000131 -0.000001591 -0.000001634 27 6 -0.000000120 0.000000856 -0.000000549 28 6 0.000000158 -0.000000952 -0.000001218 29 6 -0.000000439 0.000001491 -0.000000487 30 6 -0.000000160 0.000000590 -0.000000722 31 6 -0.000000049 0.000001258 -0.000000554 32 1 0.000000121 -0.000001176 -0.000001927 33 1 0.000000246 -0.000001275 0.000001399 34 1 0.000000349 -0.000002228 0.000000905 35 1 -0.000000306 0.000001895 -0.000002383 36 1 -0.000000254 0.000001511 -0.000002680 37 1 -0.000000146 0.000000618 -0.000003843 38 1 -0.000000290 0.000001500 0.000001591 39 1 -0.000000454 0.000002876 0.000000570 40 1 0.000000108 -0.000001054 -0.000000310 41 1 -0.000000532 0.000003580 0.000000662 42 1 0.000000514 -0.000002539 0.000003124 43 1 0.000000525 -0.000003763 -0.000001963 44 1 -0.000000130 0.000001366 0.000005617 45 1 0.000000386 -0.000002638 -0.000002187 46 1 -0.000000218 0.000001478 -0.000000325 47 1 0.000000241 -0.000001550 -0.000001693 48 1 -0.000000380 0.000002606 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000079 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.36D-12 DEPred=-1.12D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.43219900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.706961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707122 2.595526 2 9 0 -3.549904 -0.986218 1.770211 3 9 0 -6.992728 -0.953930 -1.394677 4 8 0 -0.814902 0.232477 -1.269221 5 7 0 -2.113605 2.018091 0.699659 6 7 0 1.554231 -1.055075 0.250587 7 7 0 -1.845303 2.724891 -0.422814 8 7 0 -3.653264 3.571432 0.626040 9 7 0 8.627948 0.999014 -1.668082 10 6 0 -1.513029 -0.224054 -0.137167 11 6 0 -0.879502 -1.583700 0.285869 12 6 0 -1.361784 0.816101 1.000582 13 6 0 -2.998512 -0.432732 -0.467574 14 6 0 -0.817889 -2.562557 -0.891179 15 6 0 0.487907 -1.412388 0.896645 16 6 0 -3.943214 -0.798700 0.489571 17 6 0 -3.470732 -0.253402 -1.767726 18 6 0 2.656783 -0.986623 1.076203 19 6 0 -5.286716 -0.979860 0.211893 20 6 0 -4.810249 -0.424968 -2.099532 21 6 0 -3.197507 2.528927 1.301347 22 6 0 2.414576 -1.304196 2.384059 23 6 0 -5.696303 -0.785247 -1.097853 24 6 0 3.951399 -0.574435 0.500174 25 6 0 -2.795530 3.643934 -0.420706 26 6 0 5.149806 -0.724902 1.208819 27 6 0 3.986523 -0.017565 -0.783978 28 6 0 6.354440 -0.319914 0.656953 29 6 0 5.185949 0.388908 -1.347056 30 6 0 6.375610 0.240345 -0.625629 31 6 0 7.621255 0.659706 -1.202531 32 1 0 -1.532489 -2.000834 1.057474 33 1 0 -0.306857 1.078895 1.099830 34 1 0 -1.726891 0.428207 1.950446 35 1 0 -0.157115 -2.177666 -1.668612 36 1 0 -1.813186 -2.713651 -1.315778 37 1 0 -0.436480 -3.528706 -0.552600 38 1 0 -1.008384 1.180245 -1.368705 39 1 0 -2.756862 0.021723 -2.534263 40 1 0 -5.984098 -1.260571 0.990676 41 1 0 -5.164513 -0.283350 -3.113215 42 1 0 -3.605933 2.119126 2.213698 43 1 0 3.099185 -1.311054 3.219134 44 1 0 -2.864404 4.390459 -1.198612 45 1 0 5.151016 -1.173037 2.196229 46 1 0 3.059608 0.094079 -1.333852 47 1 0 7.278063 -0.441101 1.211267 48 1 0 5.205141 0.821813 -2.340759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447082 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602041 4.266567 6.291966 0.000000 5 N 5.072416 3.497843 6.084817 2.958298 0.000000 6 N 2.560201 5.325992 8.704461 3.095222 4.806145 7 N 5.961625 4.635446 6.401112 2.826704 1.353329 8 N 7.156768 4.700211 5.976138 4.774613 2.188342 9 N 9.349084 12.808712 15.744659 9.482304 11.046523 10 C 3.851490 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113086 6.371215 2.391856 3.829768 12 C 3.662332 2.937440 6.370072 2.406596 1.449333 13 C 5.013325 2.370245 4.133392 2.419358 2.855175 14 C 3.921577 4.126954 6.400768 2.820486 5.019161 15 C 1.745602 4.153150 7.837107 3.015604 4.309855 16 C 5.232681 1.352736 3.588039 3.734034 3.365400 17 C 6.249061 3.613901 3.610313 2.745545 3.617936 18 C 2.534771 6.245367 9.960893 4.363464 5.650370 19 C 6.540181 2.333433 2.343548 4.864214 4.392523 20 C 7.397006 4.108330 2.353686 4.133333 4.590849 21 C 5.939802 3.563743 5.813995 4.190263 1.340830 22 C 1.715963 6.004410 10.143909 5.112469 5.863379 23 C 7.495023 3.587925 1.340626 4.989308 4.891367 24 C 3.982235 7.619194 11.113434 5.147766 6.598883 25 C 7.097436 5.177597 6.301225 4.034960 2.088925 26 C 4.707195 8.721720 12.420620 6.529549 7.780771 27 C 4.968479 8.016227 11.036018 4.832356 6.599744 28 C 6.081088 9.988961 13.518804 7.444108 8.784980 29 C 6.286962 9.376750 12.252577 6.003394 7.754144 30 C 6.760400 10.283985 13.443594 7.219262 8.774027 31 C 8.191659 11.676517 14.704056 8.447232 10.011545 32 H 2.776256 2.367996 6.076452 3.303956 4.076455 33 H 3.337257 3.902750 7.419961 2.566503 2.075226 34 H 3.340752 2.314403 6.389773 3.352057 2.059550 35 H 4.386967 4.975547 6.949689 2.530017 5.200090 36 H 4.788834 3.939992 5.470878 3.111014 5.151855 37 H 3.828909 4.642532 7.093868 3.847499 5.928562 38 H 5.213383 4.583195 6.353562 0.972417 2.490306 39 H 6.455409 4.491476 4.493675 2.327221 3.854545 40 H 6.946831 2.570651 2.607925 5.835830 5.080850 41 H 8.349687 5.191227 2.597195 4.752421 5.398396 42 H 5.817882 3.137352 5.825326 4.845619 2.128278 43 H 2.453022 6.812876 11.102320 6.152064 6.678633 44 H 8.044416 6.180006 6.756034 4.636190 3.129739 45 H 4.441316 8.713346 12.665431 7.041093 8.074511 46 H 4.896152 7.381592 10.107002 3.877520 5.882101 47 H 6.782587 10.856078 14.515833 8.491326 9.721768 48 H 7.107832 9.839709 12.362700 6.142999 8.014940 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687298 12.755724 0.000000 10 C 3.201411 2.981322 4.423665 10.328553 0.000000 11 C 2.490732 4.472020 5.863860 10.043901 1.558509 12 C 3.544988 2.429676 3.603194 10.341662 1.548958 13 C 4.650864 3.361917 4.202145 11.775640 1.536026 14 C 3.033659 5.406668 6.925831 10.124831 2.553497 15 C 1.296962 4.929698 6.485444 8.868650 2.546497 16 C 5.508606 4.201116 4.381866 12.881047 2.574649 17 C 5.474169 3.649800 4.515838 12.163739 2.547977 18 C 1.379111 6.024215 7.797128 6.865032 4.409207 19 C 6.841470 5.096210 4.853241 14.179849 3.864427 20 C 6.813714 4.639386 4.973788 13.520319 3.842252 21 C 6.043854 2.199907 1.323091 12.288187 3.533510 22 C 2.313861 6.500665 7.980041 7.767279 4.790549 23 C 7.379793 5.254231 5.111406 14.446208 4.328699 24 C 2.457585 6.733440 8.662272 5.389544 5.512617 25 C 6.438303 1.321959 1.355227 11.791837 4.084916 26 C 3.735690 7.968366 9.812857 4.831762 6.815856 27 C 2.839505 6.454587 8.557768 4.833002 5.541306 28 C 4.873151 8.813201 10.737675 3.509159 7.908026 29 C 4.222194 7.466561 9.599648 3.510363 6.834900 30 C 5.068685 8.590548 10.641482 2.595248 7.917379 31 C 6.469993 9.720528 11.787137 1.159870 9.238570 32 H 3.327668 4.962015 5.977790 10.939024 2.141143 33 H 2.956128 2.719295 4.199483 9.354062 2.163952 34 H 3.981885 3.304716 3.917248 10.983727 2.197569 35 H 2.805752 5.332641 7.109192 9.341769 2.828503 36 H 4.067416 5.511456 6.830725 11.087167 2.770796 37 H 3.275194 6.411638 7.883454 10.193548 3.500324 38 H 3.766398 1.995263 4.085606 9.642685 1.934789 39 H 5.244084 3.549123 4.836475 11.459462 2.711752 40 H 7.577359 5.917051 5.377175 15.022870 4.726189 41 H 7.553294 5.225412 5.579001 13.927127 4.711021 42 H 6.368410 3.227688 2.152230 12.883739 3.923940 43 H 3.356289 7.348510 8.726876 7.732304 5.806792 44 H 7.160890 2.101082 2.149991 11.991516 4.924085 45 H 4.091002 8.426251 10.123775 5.633805 7.124240 46 H 2.469242 5.639975 7.809982 5.651286 4.737327 47 H 5.836276 9.794362 11.659194 3.490956 8.896554 48 H 4.854578 7.550429 9.738256 3.492779 7.147270 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528626 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169235 3.087474 1.393743 3.845168 4.491899 17 C 3.563904 3.640746 1.394828 3.624653 4.910493 18 C 3.672389 4.405044 5.888328 4.292727 2.217552 19 C 4.449003 4.387778 2.448857 4.867454 5.831143 20 C 4.741684 4.800299 2.438388 4.687039 6.166241 21 C 4.828875 2.528657 3.455446 6.032658 5.411102 22 C 3.915542 4.546489 6.180031 4.770690 2.436423 23 C 5.074818 5.075017 2.792775 5.196197 6.528076 24 C 4.939853 5.514882 7.018396 5.351131 3.585405 25 C 5.612358 3.474525 4.081986 6.530922 6.171123 26 C 6.159702 6.694689 8.324107 6.587894 4.722647 27 C 5.222600 5.699477 7.004512 5.437908 4.124358 28 C 7.352875 7.806966 9.420987 7.672579 5.972199 29 C 6.583868 6.968981 8.272484 6.705597 5.509125 30 C 7.536221 7.927379 9.399585 7.724844 6.301896 31 C 8.916899 9.250576 10.701077 9.038754 7.719117 32 H 1.093512 2.822677 2.633238 2.150218 2.110483 33 H 2.842511 1.091687 3.462193 4.181560 2.622866 34 H 2.745297 1.089039 2.864447 4.224428 3.066532 35 H 2.166711 4.187896 3.544125 1.090488 2.753588 36 H 2.171135 4.245991 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019489 1.092498 2.726464 38 H 3.223913 2.423017 2.715574 3.777947 3.753990 39 H 3.749001 3.882321 2.129819 3.624617 4.935213 40 H 5.163145 5.067391 3.424257 5.650333 6.474469 41 H 5.621921 5.709017 3.422468 5.387520 7.021649 42 H 4.986067 2.864564 3.751021 6.271492 5.564687 43 H 4.950589 5.417288 7.179497 5.814155 3.496140 44 H 6.467928 4.457618 4.880121 7.254459 7.021476 45 H 6.339185 6.913958 8.605737 6.862265 4.846730 46 H 4.577666 5.051693 6.142377 4.721086 3.722660 47 H 8.289014 8.733378 10.412808 8.629327 6.866484 48 H 7.050429 7.368114 8.507798 7.059188 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133714 2.424379 0.000000 21 C 3.505447 4.151531 6.832458 4.226499 4.784601 22 C 6.653277 7.278621 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633719 1.386027 1.385010 24 C 7.897805 7.767526 1.475717 9.251500 9.140421 25 C 4.677904 4.178467 7.308250 5.290148 4.840817 26 C 9.121720 9.132131 2.510229 10.487128 10.499421 27 C 8.069251 7.525558 2.483456 9.376072 8.903923 28 C 10.310137 10.120153 3.780601 11.668338 11.500414 29 C 9.387503 8.690664 3.763104 10.676167 10.057464 30 C 10.430792 9.924648 4.269820 11.755858 11.302145 31 C 11.778247 11.143850 5.705174 13.088334 12.510932 32 H 2.753041 3.846045 4.310334 3.981408 4.815989 33 H 4.137737 4.473030 3.612490 5.461309 5.725212 34 H 2.924302 4.162977 4.688565 4.204471 5.161136 35 H 4.570978 3.833102 4.107386 5.593196 4.990921 36 H 3.385755 3.000756 5.355821 4.171956 3.851587 37 H 4.564672 4.627184 4.322437 5.532255 5.581760 38 H 3.997829 2.877102 4.909820 5.046629 4.191061 39 H 3.350239 1.082998 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405889 4.636691 7.082455 4.054130 5.150412 43 H 7.570231 8.315720 2.212042 8.914960 9.572486 44 H 5.562479 4.717730 8.035627 6.057842 5.271272 45 H 9.260552 9.533793 2.740513 10.626437 10.873820 46 H 7.291189 6.553955 2.671806 8.555922 7.924035 47 H 11.250145 11.155546 4.655326 12.615969 12.533512 48 H 9.712323 8.761006 4.630356 10.947197 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 4.794151 8.841909 0.000000 24 C 7.834513 2.538385 9.781425 0.000000 25 C 2.090525 7.713359 5.337664 8.010226 0.000000 26 C 8.959554 3.032862 11.088844 1.400356 9.212516 27 C 7.902119 3.763362 9.718280 1.400137 7.715879 28 C 9.988535 4.412962 12.186725 2.421562 10.029725 29 C 9.048538 4.946547 10.948248 2.421653 8.669332 30 C 10.029727 5.208995 12.124600 2.794298 9.784489 31 C 11.260950 6.620427 13.396126 4.229675 10.863990 32 H 4.832235 4.221901 4.843597 5.693701 5.970235 33 H 3.240225 3.838563 6.111543 4.607151 3.883935 34 H 2.645197 4.510098 5.149837 5.945718 4.135850 35 H 6.341660 4.878595 5.739964 4.914659 6.512260 36 H 6.020823 5.792178 4.341063 6.411269 6.495001 37 H 6.910521 4.658425 5.957315 5.393472 7.551773 38 H 3.706802 5.654408 5.090491 5.583105 3.187846 39 H 4.603493 7.258906 3.369686 7.386744 4.193928 40 H 4.714011 8.513586 2.161183 9.971233 6.017735 41 H 5.591634 9.418319 2.143918 9.810259 5.318387 42 H 1.080340 6.927819 4.875592 8.203945 3.149902 43 H 7.620478 1.079855 9.811903 2.943063 8.517512 44 H 3.134654 8.551740 5.900656 8.601815 1.080361 45 H 9.176229 2.746013 11.343090 2.161945 9.653971 46 H 7.212783 4.024189 8.803118 2.146125 6.907818 47 H 10.888835 5.076798 13.182740 3.404427 10.992185 48 H 9.315775 5.884817 11.089136 3.404744 8.698374 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425665 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804703 6.146852 8.074005 7.525293 8.390099 33 H 5.748107 4.814984 6.820974 6.052623 6.952392 34 H 7.012035 6.349715 8.218316 7.659139 8.504233 35 H 6.209151 4.755875 7.159598 5.936248 7.043515 36 H 7.668896 6.417812 8.736805 7.656026 8.732628 37 H 6.493882 5.651955 7.607625 6.898592 7.785606 38 H 6.942372 5.169695 7.782348 6.244713 7.480571 39 H 8.779722 6.966942 9.660041 8.039436 9.332349 40 H 11.148917 10.203320 12.378842 11.530643 12.554983 41 H 11.191967 9.446557 12.120304 10.521564 11.816802 42 H 9.260737 8.437825 10.372145 9.642085 10.546222 43 H 2.930868 4.299463 4.259556 5.300429 5.284317 44 H 9.807661 8.157070 10.517500 8.991253 10.145424 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266290 3.314921 0.000000 34 H 9.868267 2.595271 1.778606 0.000000 35 H 8.292826 3.058508 4.276902 4.727828 0.000000 36 H 10.020032 2.493837 4.742108 4.532873 1.776047 37 H 9.104521 2.475473 4.896664 4.856702 1.774497 38 H 8.646921 4.034885 2.568283 3.478301 3.477092 39 H 10.482645 4.300047 4.508522 4.619382 3.513595 40 H 13.914139 4.513233 6.141342 4.679417 6.470441 41 H 12.962096 5.791028 6.572844 6.161511 5.545209 42 H 11.825831 4.755007 3.634100 2.541516 6.740111 43 H 6.624510 5.157613 4.669521 5.284468 5.936714 44 H 11.129581 6.907428 4.773923 5.187480 7.119732 45 H 4.583950 6.830172 6.005137 7.066116 6.642480 46 H 4.598457 5.585200 4.269164 5.814536 3.952240 47 H 2.675066 8.948868 7.736525 9.076964 8.160345 48 H 2.675715 8.056736 6.502759 8.162257 6.180813 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813244 0.000000 39 H 3.139665 4.681529 2.399557 0.000000 40 H 4.982738 6.188877 6.023454 4.948185 0.000000 41 H 4.513151 6.280397 4.739075 2.495003 4.297511 42 H 6.247149 7.042431 4.523535 5.259578 4.309734 43 H 6.831112 5.625378 6.642812 8.316920 9.352786 44 H 7.182420 8.308148 3.712037 4.569616 6.816130 45 H 7.950333 6.657729 7.495659 9.291908 11.200526 46 H 5.623859 5.094856 4.210645 5.939491 9.435419 47 H 9.705733 8.494628 8.828942 10.721144 13.289285 48 H 7.925087 7.345231 6.299306 8.004441 11.858915 41 42 43 44 45 41 H 0.000000 42 H 6.047898 0.000000 43 H 10.461526 7.598397 0.000000 44 H 5.549838 4.165655 9.358853 0.000000 45 H 11.635802 9.355362 2.296823 10.330750 0.000000 46 H 8.422871 7.817632 4.765044 7.319228 4.294303 47 H 13.173600 11.225907 4.717136 11.490044 2.455648 48 H 10.456950 10.003056 6.316374 8.897038 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193673389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772343179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3611. 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 927. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3029 1921. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000335 -0.000002951 -0.000002033 2 9 0.000000277 -0.000001984 -0.000000352 3 9 -0.000000419 0.000001694 0.000000190 4 8 -0.000000175 0.000001483 0.000000483 5 7 0.000000084 -0.000000693 0.000002833 6 7 -0.000000124 -0.000000431 -0.000001241 7 7 -0.000000103 0.000000386 0.000003408 8 7 0.000000221 -0.000000634 0.000004745 9 7 -0.000000297 0.000001749 -0.000000260 10 6 -0.000000033 0.000000118 0.000000265 11 6 0.000000063 -0.000000215 -0.000001522 12 6 0.000000266 -0.000001272 0.000001081 13 6 -0.000000191 0.000000517 0.000000173 14 6 -0.000000188 0.000000970 -0.000002693 15 6 0.000000284 -0.000001096 -0.000001711 16 6 0.000000279 -0.000000522 -0.000000139 17 6 -0.000000391 0.000002090 0.000000336 18 6 0.000000207 -0.000001139 -0.000001466 19 6 -0.000000273 -0.000000189 -0.000000305 20 6 -0.000000383 0.000002435 0.000000467 21 6 0.000000360 -0.000001546 0.000003501 22 6 0.000000446 -0.000002915 -0.000001813 23 6 0.000000092 0.000001272 0.000000380 24 6 0.000000048 -0.000000718 -0.000001320 25 6 0.000000013 0.000000515 0.000004937 26 6 0.000000257 -0.000001401 -0.000001673 27 6 -0.000000135 0.000000776 -0.000000642 28 6 0.000000048 -0.000000808 -0.000001588 29 6 -0.000000003 0.000001379 -0.000000189 30 6 -0.000000013 0.000000614 -0.000000761 31 6 -0.000000345 0.000001197 -0.000000412 32 1 0.000000218 -0.000001264 -0.000001872 33 1 0.000000215 -0.000001288 0.000001376 34 1 0.000000354 -0.000002245 0.000000903 35 1 -0.000000331 0.000001872 -0.000002332 36 1 -0.000000273 0.000001490 -0.000002678 37 1 -0.000000129 0.000000600 -0.000003876 38 1 -0.000000158 0.000001599 0.000001687 39 1 -0.000000435 0.000002925 0.000000659 40 1 0.000000219 -0.000001074 -0.000000255 41 1 -0.000000552 0.000003620 0.000000717 42 1 0.000000353 -0.000002467 0.000003198 43 1 0.000000568 -0.000003740 -0.000001918 44 1 -0.000000167 0.000001389 0.000005638 45 1 0.000000370 -0.000002609 -0.000002082 46 1 -0.000000240 0.000001447 -0.000000326 47 1 0.000000190 -0.000001503 -0.000001662 48 1 -0.000000410 0.000002565 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001548 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 0.000000059 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= 3.18D-11 DEPred=-5.71D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.19128665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.74315. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 -0.00000 -0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09894 0.00000 -0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A76 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 A85 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14019 0.00000 0.00001 -0.00000 0.00000 3.14019 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84004 0.00000 0.00001 -0.00001 0.00000 -2.84004 D6 -0.75447 0.00000 0.00001 -0.00001 0.00000 -0.75446 D7 1.35949 -0.00000 0.00001 -0.00001 0.00000 1.35949 D8 3.03700 0.00000 0.00001 0.00000 0.00001 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 -0.00000 0.00001 0.00001 -1.02912 D11 1.05638 0.00000 -0.00000 0.00001 0.00001 1.05639 D12 3.12031 0.00000 -0.00000 0.00001 0.00001 3.12031 D13 1.97100 0.00000 0.00001 0.00001 0.00002 1.97102 D14 -2.22667 0.00000 0.00001 0.00001 0.00002 -2.22665 D15 -0.16275 0.00000 0.00001 0.00001 0.00002 -0.16273 D16 -0.01651 -0.00000 -0.00000 0.00000 0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 -0.00000 0.00000 3.13111 D18 -3.02844 -0.00000 -0.00001 -0.00000 -0.00001 -3.02845 D19 0.11917 -0.00000 -0.00001 -0.00000 -0.00001 0.11916 D20 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00001 0.00000 -0.00000 -3.13914 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 0.00000 -0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 0.00000 -0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 -0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 -0.00000 -0.00000 0.00000 0.00000 -0.91639 D31 1.25402 -0.00000 -0.00000 0.00000 0.00000 1.25403 D32 -2.98332 -0.00000 -0.00000 0.00000 0.00000 -2.98332 D33 -2.98703 0.00000 -0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 0.00000 -0.00000 0.00000 0.00000 -0.81661 D35 1.22922 0.00000 -0.00000 0.00000 0.00000 1.22922 D36 1.17953 0.00000 -0.00000 0.00000 0.00000 1.17953 D37 -2.93324 0.00000 -0.00000 0.00000 0.00000 -2.93324 D38 -0.88740 0.00000 -0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 -0.00001 0.00000 -0.00000 1.23226 D40 -0.85180 0.00000 -0.00001 0.00000 -0.00000 -0.85180 D41 -2.95877 0.00000 -0.00001 0.00000 -0.00000 -2.95877 D42 -2.99638 -0.00000 -0.00001 0.00000 -0.00000 -2.99638 D43 1.20275 -0.00000 -0.00001 0.00000 -0.00000 1.20274 D44 -0.90422 -0.00000 -0.00001 0.00000 -0.00000 -0.90423 D45 -0.88652 0.00000 -0.00000 0.00000 -0.00000 -0.88652 D46 -2.97058 0.00000 -0.00000 0.00000 -0.00000 -2.97058 D47 1.20564 0.00000 -0.00000 0.00000 -0.00000 1.20563 D48 -3.06736 0.00000 -0.00001 0.00001 -0.00000 -3.06736 D49 0.06873 0.00000 -0.00001 0.00001 -0.00000 0.06872 D50 1.15333 -0.00000 -0.00001 0.00001 -0.00000 1.15333 D51 -1.99376 -0.00000 -0.00001 0.00001 -0.00000 -1.99377 D52 -0.96529 -0.00000 -0.00001 0.00001 -0.00000 -0.96529 D53 2.17080 -0.00000 -0.00001 0.00001 -0.00001 2.17079 D54 1.11844 -0.00000 -0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 -0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 -0.00000 -0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 -0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 0.00000 -0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 0.00000 -0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93039 -0.00000 -0.00001 0.00001 -0.00000 1.93039 D64 -1.22045 -0.00000 -0.00000 0.00000 -0.00000 -1.22046 D65 -2.17188 -0.00000 -0.00001 0.00001 -0.00001 -2.17189 D66 0.96045 0.00000 -0.00001 0.00000 -0.00000 0.96045 D67 -0.10447 -0.00000 -0.00001 0.00001 -0.00001 -0.10448 D68 3.02786 0.00000 -0.00001 0.00000 -0.00000 3.02786 D69 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D70 3.13171 -0.00000 -0.00000 0.00000 -0.00000 3.13170 D71 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 -0.00000 0.00000 -0.00460 D73 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D74 0.01548 0.00000 0.00000 -0.00000 0.00000 0.01549 D75 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 0.00000 -0.00000 -3.13127 D77 3.13836 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D78 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D80 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 -0.00000 0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 -0.00000 -0.00000 -0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92751 -0.00000 -0.00006 -0.00002 -0.00008 -2.92759 D90 0.21576 -0.00000 -0.00006 -0.00002 -0.00008 0.21568 D91 0.22901 -0.00000 -0.00006 -0.00002 -0.00008 0.22893 D92 -2.91090 -0.00000 -0.00006 -0.00002 -0.00008 -2.91098 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 -0.00000 -0.00000 -0.00000 0.02467 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00001 -3.11859 D105 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 0.00000 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.437378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707137 2.595515 2 9 0 -3.549904 -0.986240 1.770204 3 9 0 -6.992733 -0.953911 -1.394678 4 8 0 -0.814904 0.232483 -1.269219 5 7 0 -2.113604 2.018084 0.699672 6 7 0 1.554231 -1.055080 0.250581 7 7 0 -1.845304 2.724889 -0.422799 8 7 0 -3.653249 3.571440 0.626074 9 7 0 8.627947 0.999018 -1.668082 10 6 0 -1.513030 -0.224056 -0.137168 11 6 0 -0.879502 -1.583705 0.285856 12 6 0 -1.361785 0.816091 1.000587 13 6 0 -2.998514 -0.432732 -0.467576 14 6 0 -0.817888 -2.562552 -0.891200 15 6 0 0.487906 -1.412396 0.896634 16 6 0 -3.943215 -0.798709 0.489566 17 6 0 -3.470736 -0.253386 -1.767725 18 6 0 2.656782 -0.986629 1.076198 19 6 0 -5.286718 -0.979863 0.211889 20 6 0 -4.810254 -0.424946 -2.099531 21 6 0 -3.197496 2.528927 1.301371 22 6 0 2.414572 -1.304210 2.384052 23 6 0 -5.696306 -0.785235 -1.097854 24 6 0 3.951399 -0.574440 0.500171 25 6 0 -2.795524 3.643940 -0.420679 26 6 0 5.149795 -0.724821 1.208854 27 6 0 3.986534 -0.017652 -0.784016 28 6 0 6.354428 -0.319831 0.656987 29 6 0 5.185960 0.388822 -1.347094 30 6 0 6.375611 0.240344 -0.625631 31 6 0 7.621255 0.659708 -1.202531 32 1 0 -1.532489 -2.000847 1.057458 33 1 0 -0.306858 1.078882 1.099839 34 1 0 -1.726894 0.428191 1.950448 35 1 0 -0.157116 -2.177653 -1.668631 36 1 0 -1.813185 -2.713643 -1.315800 37 1 0 -0.436477 -3.528703 -0.552630 38 1 0 -1.008384 1.180252 -1.368695 39 1 0 -2.756867 0.021747 -2.534261 40 1 0 -5.984099 -1.260581 0.990670 41 1 0 -5.164520 -0.283316 -3.113211 42 1 0 -3.605919 2.119124 2.213724 43 1 0 3.099179 -1.311077 3.219129 44 1 0 -2.864397 4.390470 -1.198580 45 1 0 5.150998 -1.172885 2.196295 46 1 0 3.059629 0.093928 -1.333918 47 1 0 7.278042 -0.440951 1.211332 48 1 0 5.205161 0.821663 -2.340824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602039 4.266568 6.291966 0.000000 5 N 5.072411 3.497851 6.084814 2.958297 0.000000 6 N 2.560201 5.325992 8.704465 3.095224 4.806145 7 N 5.961620 4.635450 6.401104 2.826700 1.353329 8 N 7.156762 4.700230 5.976152 4.774617 2.188342 9 N 9.349087 12.808712 15.744660 9.482305 11.046523 10 C 3.851487 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371218 2.391856 3.829769 12 C 3.662327 2.937443 6.370069 2.406595 1.449334 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921580 4.126953 6.400775 2.820484 5.019161 15 C 1.745602 4.153148 7.837110 3.015604 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249061 3.613902 3.610313 2.745545 3.617932 18 C 2.534771 6.245365 9.960895 4.363465 5.650367 19 C 6.540178 2.333433 2.343548 4.864214 4.392525 20 C 7.397005 4.108330 2.353686 4.133334 4.590844 21 C 5.939796 3.563761 5.814006 4.190266 1.340830 22 C 1.715963 6.004405 10.143909 5.112469 5.863374 23 C 7.495021 3.587925 1.340626 4.989309 4.891365 24 C 3.982237 7.619193 11.113437 5.147768 6.598881 25 C 7.097430 5.177608 6.301228 4.034961 2.088925 26 C 4.707194 8.721709 12.420621 6.529541 7.780729 27 C 4.968483 8.016239 11.036023 4.832370 6.599790 28 C 6.081088 9.988951 13.518805 7.444102 8.784943 29 C 6.286965 9.376761 12.252582 6.003406 7.754184 30 C 6.760402 10.283986 13.443597 7.219264 8.774027 31 C 8.191661 11.676518 14.704058 8.447233 10.011545 32 H 2.776255 2.367994 6.076456 3.303956 4.076458 33 H 3.337249 3.902751 7.419959 2.566503 2.075226 34 H 3.340749 2.314404 6.389768 3.352057 2.059550 35 H 4.386970 4.975546 6.949695 2.530014 5.200087 36 H 4.788836 3.939991 5.470886 3.111012 5.151856 37 H 3.828914 4.642531 7.093877 3.847497 5.928563 38 H 5.213378 4.583197 6.353563 0.972417 2.490304 39 H 6.455409 4.491477 4.493675 2.327222 3.854538 40 H 6.946827 2.570650 2.607926 5.835831 5.080852 41 H 8.349688 5.191227 2.597194 4.752422 5.398389 42 H 5.817876 3.137377 5.825343 4.845624 2.128278 43 H 2.453020 6.812870 11.102318 6.152064 6.678628 44 H 8.044411 6.180017 6.756036 4.636190 3.129739 45 H 4.441314 8.713327 12.665434 7.041082 8.074441 46 H 4.896158 7.381616 10.107009 3.877550 5.882193 47 H 6.782586 10.856062 14.515834 8.491315 9.721710 48 H 7.107836 9.839727 12.362705 6.143017 8.015008 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687299 12.755716 0.000000 10 C 3.201413 2.981320 4.423671 10.328554 0.000000 11 C 2.490733 4.472018 5.863867 10.043900 1.558509 12 C 3.544988 2.429677 3.603195 10.341664 1.548958 13 C 4.650866 3.361914 4.202159 11.775641 1.536026 14 C 3.033659 5.406663 6.925839 10.124827 2.553497 15 C 1.296962 4.929696 6.485445 8.868650 2.546497 16 C 5.508607 4.201116 4.381884 12.881047 2.574649 17 C 5.474173 3.649791 4.515847 12.163740 2.547977 18 C 1.379111 6.024213 7.797121 6.865034 4.409207 19 C 6.841472 5.096209 4.853260 14.179850 3.864428 20 C 6.813718 4.639376 4.973799 13.520320 3.842252 21 C 6.043854 2.199906 1.323091 12.288180 3.533516 22 C 2.313861 6.500661 7.980032 7.767282 4.790547 23 C 7.379796 5.254225 5.111421 14.446209 4.328699 24 C 2.457585 6.733440 8.662265 5.389545 5.512618 25 C 6.438303 1.321959 1.355227 11.791832 4.084919 26 C 3.735697 7.968324 9.812801 4.831762 6.815847 27 C 2.839497 6.454638 8.557817 4.833002 5.541320 28 C 4.873156 8.813164 10.737623 3.509159 7.908019 29 C 4.222188 7.466606 9.599691 3.510363 6.834911 30 C 5.068685 8.590550 10.641475 2.595248 7.917381 31 C 6.469993 9.720529 11.787129 1.159870 9.238571 32 H 3.327667 4.962015 5.977801 10.939023 2.141144 33 H 2.956127 2.719298 4.199480 9.354064 2.163952 34 H 3.981887 3.304716 3.917247 10.983731 2.197569 35 H 2.805753 5.332634 7.109197 9.341765 2.828501 36 H 4.067416 5.511453 6.830738 11.087164 2.770796 37 H 3.275191 6.411635 7.883463 10.193541 3.500323 38 H 3.766398 1.995258 4.085608 9.642684 1.934789 39 H 5.244089 3.549111 4.836480 11.459464 2.711752 40 H 7.577360 5.917051 5.377194 15.022871 4.726189 41 H 7.553299 5.225400 5.579008 13.927129 4.711021 42 H 6.368410 3.227688 2.152230 12.883731 3.923949 43 H 3.356289 7.348508 8.726866 7.732312 5.806791 44 H 7.160890 2.101082 2.149991 11.991512 4.924088 45 H 4.091016 8.426182 10.123684 5.633805 7.124226 46 H 2.469226 5.640076 7.810083 5.651285 4.737355 47 H 5.836283 9.794303 11.659113 3.490957 8.896541 48 H 4.854568 7.550506 9.738336 3.492779 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845169 4.491898 17 C 3.563908 3.640743 1.394828 3.624658 4.910496 18 C 3.672389 4.405042 5.888329 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867458 5.831144 20 C 4.741687 4.800296 2.438388 4.687046 6.166244 21 C 4.828882 2.528658 3.455458 6.032666 5.411103 22 C 3.915542 4.546485 6.180029 4.770692 2.436423 23 C 5.074821 5.075015 2.792775 5.196203 6.528078 24 C 4.939854 5.514881 7.018398 5.351131 3.585406 25 C 5.612361 3.474526 4.081992 6.530924 6.171123 26 C 6.159710 6.694659 8.324102 6.587922 4.722652 27 C 5.222591 5.699514 7.004522 5.437874 4.124354 28 C 7.352881 7.806941 9.420983 7.672601 5.972203 29 C 6.583861 6.969013 8.272492 6.705568 5.509121 30 C 7.536221 7.927381 9.399587 7.724841 6.301897 31 C 8.916898 9.250578 10.701078 9.038751 7.719117 32 H 1.093512 2.822679 2.633239 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622863 34 H 2.745298 1.089039 2.864445 4.224429 3.066533 35 H 2.166711 4.187894 3.544126 1.090488 2.753589 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715575 3.777945 3.753988 39 H 3.749005 3.882317 2.129819 3.624623 4.935217 40 H 5.163146 5.067391 3.424257 5.650336 6.474469 41 H 5.621926 5.709013 3.422468 5.387528 7.021653 42 H 4.986077 2.864565 3.751037 6.271504 5.564689 43 H 4.950588 5.417285 7.179495 5.814156 3.496140 44 H 6.467930 4.457618 4.880126 7.254460 7.021475 45 H 6.339202 6.913905 8.605730 6.862317 4.846742 46 H 4.577650 5.051766 6.142395 4.721019 3.722651 47 H 8.289024 8.733337 10.412800 8.629363 6.866489 48 H 7.050417 7.368164 8.507811 7.059139 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.795000 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505464 4.151539 6.832452 4.226515 4.784609 22 C 6.653274 7.278622 1.367481 8.008330 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767529 1.475717 9.251501 9.140424 25 C 4.677913 4.178468 7.308245 5.290156 4.840817 26 C 9.121713 9.132131 2.510230 10.487124 10.499423 27 C 8.069261 7.525565 2.483456 9.376080 8.903928 28 C 10.310131 10.120153 3.780601 11.668334 11.500415 29 C 9.387512 8.690670 3.763104 10.676175 10.057468 30 C 10.430793 9.924651 4.269821 11.755860 11.302148 31 C 11.778248 11.143852 5.705175 13.088335 12.510934 32 H 2.753042 3.846048 4.310334 3.981411 4.815993 33 H 4.137737 4.473029 3.612486 5.461308 5.725210 34 H 2.924300 4.162973 4.688565 4.204467 5.161131 35 H 4.570979 3.833106 4.107388 5.593198 4.990927 36 H 3.385757 3.000763 5.355823 4.171960 3.851596 37 H 4.564674 4.627190 4.322438 5.532260 5.581768 38 H 3.997831 2.877103 4.909818 5.046631 4.191061 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405912 4.636703 7.082449 4.054153 5.150425 43 H 7.570227 8.315721 2.212043 8.914957 9.572486 44 H 5.562487 4.717729 8.035622 6.057849 5.271271 45 H 9.260541 9.533794 2.740515 10.626430 10.873824 46 H 7.291208 6.553967 2.671806 8.555936 7.924042 47 H 11.250134 11.155545 4.655327 12.615962 12.533513 48 H 9.712337 8.761014 4.630357 10.947208 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881893 0.000000 23 C 4.794163 8.841909 0.000000 24 C 7.834507 2.538387 9.781428 0.000000 25 C 2.090525 7.713352 5.337668 8.010222 0.000000 26 C 8.959503 3.032857 11.088844 1.400356 9.212466 27 C 7.902164 3.763370 9.718286 1.400137 7.715930 28 C 9.988489 4.412960 12.186725 2.421563 10.029679 29 C 9.048578 4.946554 10.948253 2.421653 8.669378 30 C 10.029722 5.208998 12.124602 2.794299 9.784486 31 C 11.260945 6.620430 13.396128 4.229676 10.863986 32 H 4.832245 4.221900 4.843600 5.693701 5.970240 33 H 3.240221 3.838556 6.111541 4.607149 3.883935 34 H 2.645196 4.510097 5.149833 5.945720 4.135850 35 H 6.341665 4.878598 5.739969 4.914660 6.512259 36 H 6.020834 5.792179 4.341070 6.411269 6.495006 37 H 6.910530 4.658428 5.957322 5.393470 7.551776 38 H 3.706803 5.654404 5.090492 5.583104 3.187846 39 H 4.603496 7.258908 3.369686 7.386748 4.193925 40 H 4.714028 8.513583 2.161183 9.971233 6.017744 41 H 5.591639 9.418321 2.143918 9.810263 5.318384 42 H 1.080340 6.927809 4.875610 8.203938 3.149902 43 H 7.620468 1.079855 9.811902 2.943067 8.517506 44 H 3.134654 8.551734 5.900659 8.601811 1.080361 45 H 9.176146 2.746001 11.343090 2.161946 9.653888 46 H 7.212876 4.024200 8.803127 2.146125 6.907923 47 H 10.888763 5.076792 13.182738 3.404427 10.992111 48 H 9.315846 5.884826 11.089143 3.404744 8.698457 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748068 4.815030 6.820942 6.052662 6.952394 34 H 7.012007 6.349751 8.218294 7.659171 8.504238 35 H 6.209181 4.755836 7.159623 5.936214 7.043513 36 H 7.668923 6.417780 8.736826 7.655998 8.732626 37 H 6.493921 5.651906 7.607656 6.898549 7.785601 38 H 6.942350 5.169723 7.782329 6.244736 7.480571 39 H 8.779725 6.966949 9.660044 8.039441 9.332353 40 H 11.148912 10.203328 12.378837 11.530650 12.554984 41 H 11.191973 9.446561 12.120309 10.521567 11.816805 42 H 9.260686 8.437867 10.372099 9.642121 10.546216 43 H 2.930858 4.299478 4.259552 5.300443 5.284324 44 H 9.807609 8.157123 10.517452 8.991301 10.145420 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266292 3.314921 0.000000 34 H 9.868271 2.595275 1.778606 0.000000 35 H 8.292823 3.058508 4.276899 4.727828 0.000000 36 H 10.020029 2.493837 4.742107 4.532874 1.776047 37 H 9.104515 2.475473 4.896662 4.856705 1.774496 38 H 8.646921 4.034885 2.568282 3.478299 3.477088 39 H 10.482648 4.300051 4.508521 4.619378 3.513600 40 H 13.914140 4.513235 6.141341 4.679414 6.470443 41 H 12.962099 5.791032 6.572842 6.161506 5.545216 42 H 11.825824 4.755021 3.634095 2.541516 6.740120 43 H 6.624518 5.157611 4.669516 5.284467 5.936716 44 H 11.129577 6.907432 4.773924 5.187480 7.119730 45 H 4.583949 6.830187 6.005070 7.066066 6.642535 46 H 4.598456 5.585186 4.269255 5.814602 3.952159 47 H 2.675067 8.948877 7.736474 9.076925 8.160385 48 H 2.675715 8.056725 6.502821 8.162306 6.180757 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813242 0.000000 39 H 3.139673 4.681535 2.399557 0.000000 40 H 4.982742 6.188882 6.023455 4.948185 0.000000 41 H 4.513161 6.280407 4.739075 2.495002 4.297512 42 H 6.247166 7.042445 4.523538 5.259585 4.309758 43 H 6.831112 5.625379 6.642810 8.316922 9.352781 44 H 7.182424 8.308149 3.712037 4.569611 6.816138 45 H 7.950383 6.657803 7.495625 9.291912 11.200518 46 H 5.623798 5.094764 4.210705 5.939500 9.435434 47 H 9.705768 8.494679 8.828912 10.721145 13.289276 48 H 7.925039 7.345162 6.299346 8.004447 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047909 0.000000 43 H 10.461527 7.598385 0.000000 44 H 5.549833 4.165655 9.358847 0.000000 45 H 11.635811 9.355277 2.296790 10.330665 0.000000 46 H 8.422875 7.817718 4.765064 7.319335 4.294304 47 H 13.173605 11.225835 4.717124 11.489968 2.455646 48 H 10.456952 10.003122 6.316393 8.897127 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189343945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768014257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.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 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2803 2462. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000374 -0.000002986 -0.000002033 2 9 0.000000288 -0.000002026 -0.000000405 3 9 -0.000000337 0.000001666 0.000000211 4 8 -0.000000181 0.000001469 0.000000508 5 7 0.000000195 -0.000000640 0.000002811 6 7 -0.000000059 -0.000000552 -0.000001306 7 7 0.000000013 0.000000508 0.000003595 8 7 0.000000062 -0.000000694 0.000004737 9 7 -0.000000272 0.000001706 -0.000000283 10 6 -0.000000018 0.000000091 0.000000192 11 6 0.000000047 -0.000000307 -0.000001472 12 6 0.000000187 -0.000001195 0.000001188 13 6 -0.000000169 0.000000625 0.000000144 14 6 -0.000000176 0.000000951 -0.000002693 15 6 0.000000224 -0.000001043 -0.000001685 16 6 0.000000153 -0.000000470 -0.000000140 17 6 -0.000000324 0.000002003 0.000000411 18 6 0.000000169 -0.000001296 -0.000001564 19 6 -0.000000063 -0.000000217 -0.000000162 20 6 -0.000000395 0.000002447 0.000000467 21 6 0.000000306 -0.000001634 0.000003513 22 6 0.000000374 -0.000002655 -0.000001697 23 6 -0.000000062 0.000001290 0.000000284 24 6 0.000000070 -0.000000627 -0.000001260 25 6 0.000000059 0.000000466 0.000004834 26 6 0.000000281 -0.000001532 -0.000001658 27 6 -0.000000164 0.000000904 -0.000000621 28 6 0.000000108 -0.000000836 -0.000001409 29 6 -0.000000150 0.000001384 -0.000000319 30 6 -0.000000090 0.000000566 -0.000000744 31 6 -0.000000222 0.000001269 -0.000000470 32 1 0.000000183 -0.000001211 -0.000001923 33 1 0.000000178 -0.000001263 0.000001373 34 1 0.000000396 -0.000002259 0.000000885 35 1 -0.000000327 0.000001870 -0.000002335 36 1 -0.000000268 0.000001503 -0.000002672 37 1 -0.000000149 0.000000605 -0.000003857 38 1 -0.000000201 0.000001599 0.000001598 39 1 -0.000000424 0.000002933 0.000000645 40 1 0.000000182 -0.000001085 -0.000000273 41 1 -0.000000556 0.000003617 0.000000696 42 1 0.000000365 -0.000002499 0.000003193 43 1 0.000000554 -0.000003714 -0.000001910 44 1 -0.000000136 0.000001397 0.000005633 45 1 0.000000384 -0.000002595 -0.000002147 46 1 -0.000000216 0.000001434 -0.000000315 47 1 0.000000204 -0.000001513 -0.000001685 48 1 -0.000000393 0.000002545 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000069 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= -6.82D-12 DEPred=-5.44D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.55861190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 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-0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.728553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707104 2.595525 2 9 0 -3.549909 -0.986264 1.770196 3 9 0 -6.992727 -0.953914 -1.394699 4 8 0 -0.814901 0.232491 -1.269208 5 7 0 -2.113616 2.018082 0.699682 6 7 0 1.554235 -1.055079 0.250583 7 7 0 -1.845302 2.724897 -0.422779 8 7 0 -3.653270 3.571428 0.626071 9 7 0 8.627954 0.998985 -1.668104 10 6 0 -1.513031 -0.224054 -0.137161 11 6 0 -0.879500 -1.583701 0.285864 12 6 0 -1.361796 0.816090 1.000599 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817886 -2.562550 -0.891191 15 6 0 0.487909 -1.412387 0.896640 16 6 0 -3.943216 -0.798721 0.489559 17 6 0 -3.470731 -0.253375 -1.767726 18 6 0 2.656784 -0.986616 1.076200 19 6 0 -5.286718 -0.979878 0.211874 20 6 0 -4.810246 -0.424936 -2.099538 21 6 0 -3.197522 2.528913 1.301367 22 6 0 2.414573 -1.304178 2.384058 23 6 0 -5.696302 -0.785237 -1.097868 24 6 0 3.951402 -0.574436 0.500169 25 6 0 -2.795527 3.643942 -0.420667 26 6 0 5.149799 -0.724822 1.208848 27 6 0 3.986537 -0.017652 -0.784020 28 6 0 6.354434 -0.319842 0.656977 29 6 0 5.185964 0.388814 -1.347102 30 6 0 6.375616 0.240330 -0.625642 31 6 0 7.621261 0.659684 -1.202549 32 1 0 -1.532484 -2.000843 1.057468 33 1 0 -0.306871 1.078885 1.099858 34 1 0 -1.726910 0.428185 1.950456 35 1 0 -0.157116 -2.177651 -1.668623 36 1 0 -1.813184 -2.713644 -1.315788 37 1 0 -0.436473 -3.528700 -0.552619 38 1 0 -1.008373 1.180262 -1.368675 39 1 0 -2.756860 0.021767 -2.534256 40 1 0 -5.984100 -1.260605 0.990651 41 1 0 -5.164510 -0.283296 -3.113219 42 1 0 -3.605958 2.119101 2.213711 43 1 0 3.099179 -1.311032 3.219137 44 1 0 -2.864392 4.390478 -1.198563 45 1 0 5.151003 -1.172885 2.196290 46 1 0 3.059631 0.093934 -1.333919 47 1 0 7.278048 -0.440968 1.211319 48 1 0 5.205165 0.821653 -2.340834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602026 4.266569 6.291967 0.000000 5 N 5.072392 3.497861 6.084811 2.958297 0.000000 6 N 2.560200 5.325997 8.704467 3.095223 4.806156 7 N 5.961596 4.635465 6.401114 2.826703 1.353329 8 N 7.156746 4.700240 5.976136 4.774612 2.188342 9 N 9.349087 12.808727 15.744658 9.482307 11.046551 10 C 3.851479 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113079 6.371222 2.391856 3.829769 12 C 3.662310 2.937448 6.370066 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126937 6.400773 2.820490 5.019162 15 C 1.745602 4.153151 7.837114 3.015599 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365408 17 C 6.249060 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245372 9.960898 4.363457 5.650371 19 C 6.540183 2.333433 2.343549 4.864215 4.392527 20 C 7.397008 4.108330 2.353686 4.133334 4.590838 21 C 5.939783 3.563768 5.813986 4.190261 1.340830 22 C 1.715963 6.004411 10.143914 5.112456 5.863363 23 C 7.495026 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619202 11.113437 5.147763 6.598893 25 C 7.097408 5.177623 6.301231 4.034959 2.088925 26 C 4.707195 8.721720 12.420623 6.529537 7.780743 27 C 4.968483 8.016250 11.036021 4.832369 6.599807 28 C 6.081089 9.988963 13.518806 7.444099 8.784963 29 C 6.286966 9.376773 12.252580 6.003406 7.754206 30 C 6.760403 10.283999 13.443596 7.219264 8.774049 31 C 8.191662 11.676532 14.704056 8.447234 10.011571 32 H 2.776255 2.367986 6.076466 3.303957 4.076455 33 H 3.337224 3.902754 7.419957 2.566505 2.075225 34 H 3.340737 2.314408 6.389764 3.352057 2.059551 35 H 4.386976 4.975533 6.949687 2.530020 5.200091 36 H 4.788841 3.939969 5.470882 3.111021 5.151855 37 H 3.828926 4.642515 7.093877 3.847502 5.928563 38 H 5.213355 4.583204 6.353572 0.972417 2.490303 39 H 6.455406 4.491476 4.493675 2.327221 3.854529 40 H 6.946833 2.570650 2.607927 5.835831 5.080857 41 H 8.349691 5.191227 2.597194 4.752422 5.398380 42 H 5.817871 3.137378 5.825311 4.845618 2.128279 43 H 2.453021 6.812876 11.102323 6.152050 6.678613 44 H 8.044387 6.180033 6.756045 4.636190 3.129738 45 H 4.441315 8.713338 12.665438 7.041077 8.074453 46 H 4.896158 7.381625 10.107007 3.877549 5.882207 47 H 6.782587 10.856075 14.515835 8.491312 9.721731 48 H 7.107836 9.839738 12.362701 6.143019 8.015031 6 7 8 9 10 6 N 0.000000 7 N 5.128205 0.000000 8 N 6.975935 2.255094 0.000000 9 N 7.611705 10.687315 12.755751 0.000000 10 C 3.201416 2.981324 4.423667 10.328562 0.000000 11 C 2.490733 4.472020 5.863864 10.043901 1.558509 12 C 3.545001 2.429676 3.603195 10.341689 1.548958 13 C 4.650869 3.361923 4.202151 11.775645 1.536027 14 C 3.033656 5.406671 6.925834 10.124822 2.553498 15 C 1.296961 4.929692 6.485445 8.868651 2.546496 16 C 5.508611 4.201129 4.381884 12.881055 2.574649 17 C 5.474173 3.649795 4.515828 12.163737 2.547977 18 C 1.379111 6.024205 7.797126 6.865034 4.409207 19 C 6.841475 5.096222 4.853256 14.179856 3.864428 20 C 6.813719 4.639382 4.973777 13.520315 3.842253 21 C 6.043868 2.199907 1.323091 12.288219 3.533511 22 C 2.313861 6.500640 7.980024 7.767283 4.790542 23 C 7.379797 5.254235 5.111406 14.446208 4.328699 24 C 2.457585 6.733439 8.662279 5.389545 5.512621 25 C 6.438307 1.321959 1.355227 11.791854 4.084919 26 C 3.735696 7.968325 9.812820 4.831762 6.815850 27 C 2.839499 6.454643 8.557833 4.833002 5.541325 28 C 4.873155 8.813170 10.737648 3.509159 7.908023 29 C 4.222190 7.466617 9.599714 3.510363 6.834918 30 C 5.068686 8.590560 10.641502 2.595248 7.917387 31 C 6.469993 9.720543 11.787161 1.159870 9.238579 32 H 3.327667 4.962017 5.977796 10.939023 2.141144 33 H 2.956143 2.719292 4.199480 9.354095 2.163952 34 H 3.981903 3.304716 3.917249 10.983761 2.197568 35 H 2.805751 5.332643 7.109193 9.341760 2.828502 36 H 4.067415 5.511463 6.830730 11.087160 2.770796 37 H 3.275187 6.411640 7.883458 10.193531 3.500324 38 H 3.766391 1.995261 4.085605 9.642682 1.934790 39 H 5.244088 3.549110 4.836456 11.459457 2.711752 40 H 7.577363 5.917065 5.377196 15.022878 4.726189 41 H 7.553299 5.225402 5.578981 13.927120 4.711021 42 H 6.368428 3.227689 2.152230 12.883779 3.923942 43 H 3.356289 7.348480 8.726854 7.732312 5.806784 44 H 7.160892 2.101082 2.149990 11.991527 4.924089 45 H 4.091014 8.426180 10.123701 5.633805 7.124228 46 H 2.469230 5.640081 7.810094 5.651285 4.737361 47 H 5.836282 9.794309 11.659141 3.490958 8.896546 48 H 4.854570 7.550520 9.738360 3.492778 7.147295 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077451 0.000000 15 C 1.507383 2.897987 3.869878 2.494857 0.000000 16 C 3.169233 3.087476 1.393743 3.845159 4.491901 17 C 3.563913 3.640739 1.394828 3.624664 4.910497 18 C 3.672390 4.405049 5.888329 4.292730 2.217553 19 C 4.449005 4.387778 2.448857 4.867449 5.831148 20 C 4.741693 4.800292 2.438388 4.687050 6.166247 21 C 4.828878 2.528658 3.455447 6.032659 5.411105 22 C 3.915542 4.546478 6.180028 4.770697 2.436423 23 C 5.074824 5.075012 2.792774 5.196200 6.528081 24 C 4.939854 5.514895 7.018400 5.351130 3.585406 25 C 5.612361 3.474525 4.081995 6.530927 6.171120 26 C 6.159709 6.694674 8.324104 6.587919 4.722652 27 C 5.222593 5.699532 7.004524 5.437874 4.124355 28 C 7.352881 7.806960 9.420986 7.672596 5.972203 29 C 6.583863 6.969034 8.272495 6.705567 5.509122 30 C 7.536222 7.927402 9.399590 7.724838 6.301897 31 C 8.916899 9.250602 10.701082 9.038746 7.719118 32 H 1.093512 2.822673 2.633245 2.150217 2.110482 33 H 2.842508 1.091687 3.462193 4.181562 2.622863 34 H 2.745296 1.089040 2.864443 4.224426 3.066538 35 H 2.166711 4.187898 3.544121 1.090488 2.753590 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163874 4.705944 4.019490 1.092498 2.726465 38 H 3.223911 2.423012 2.715583 3.777952 3.753977 39 H 3.749011 3.882312 2.129819 3.624635 4.935217 40 H 5.163144 5.067392 3.424257 5.650324 6.474472 41 H 5.621933 5.709008 3.422469 5.387536 7.021656 42 H 4.986072 2.864566 3.751020 6.271492 5.564695 43 H 4.950588 5.417274 7.179493 5.814163 3.496140 44 H 6.467931 4.457617 4.880132 7.254465 7.021470 45 H 6.339200 6.913917 8.605732 6.862313 4.846740 46 H 4.577653 5.051782 6.142397 4.721023 3.722654 47 H 8.289023 8.733356 10.412803 8.629357 6.866489 48 H 7.050419 7.368187 8.507814 7.059138 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794998 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505459 4.151518 6.832463 4.226505 4.784586 22 C 6.653277 7.278620 1.367481 8.008335 8.548317 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897810 7.767527 1.475717 9.251505 9.140422 25 C 4.677922 4.178463 7.308240 5.290165 4.840813 26 C 9.121719 9.132130 2.510230 10.487130 10.499422 27 C 8.069266 7.525562 2.483457 9.376083 8.903925 28 C 10.310138 10.120151 3.780602 11.668340 11.500413 29 C 9.387518 8.690667 3.763105 10.676179 10.057464 30 C 10.430800 9.924648 4.269822 11.755865 11.302144 31 C 11.778255 11.143849 5.705176 13.088341 12.510930 32 H 2.753043 3.846059 4.310333 3.981416 4.816005 33 H 4.137738 4.473026 3.612493 5.461309 5.725208 34 H 2.924300 4.162969 4.688577 4.204466 5.161127 35 H 4.570968 3.833106 4.107390 5.593187 4.990924 36 H 3.385741 3.000772 5.355824 4.171946 3.851602 37 H 4.564665 4.627198 4.322439 5.532253 5.581775 38 H 3.997839 2.877110 4.909802 5.046640 4.191070 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405897 4.636677 7.082468 4.054131 5.150393 43 H 7.570230 8.315717 2.212043 8.914962 9.572485 44 H 5.562500 4.717729 8.035613 6.057863 5.271272 45 H 9.260548 9.533793 2.740515 10.626437 10.873824 46 H 7.291212 6.553963 2.671807 8.555938 7.924038 47 H 11.250142 11.155543 4.655327 12.615968 12.533511 48 H 9.712343 8.761010 4.630357 10.947211 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794144 8.841912 0.000000 24 C 7.834526 2.538387 9.781429 0.000000 25 C 2.090525 7.713334 5.337670 8.010225 0.000000 26 C 8.959527 3.032859 11.088845 1.400356 9.212471 27 C 7.902186 3.763369 9.718285 1.400137 7.715937 28 C 9.988519 4.412962 12.186726 2.421563 10.029690 29 C 9.048605 4.946553 10.948252 2.421653 8.669391 30 C 10.029753 5.208999 12.124602 2.794299 9.784501 31 C 11.260980 6.620431 13.396127 4.229676 10.864005 32 H 4.832239 4.221900 4.843609 5.693701 5.970240 33 H 3.240224 3.838544 6.111540 4.607166 3.883931 34 H 2.645198 4.510097 5.149829 5.945738 4.135851 35 H 6.341661 4.878603 5.739961 4.914660 6.512262 36 H 6.020822 5.792183 4.341065 6.411268 6.495009 37 H 6.910523 4.658437 5.957322 5.393467 7.551778 38 H 3.706799 5.654380 5.090501 5.583091 3.187845 39 H 4.603473 7.258902 3.369686 7.386743 4.193913 40 H 4.714023 8.513589 2.161184 9.971239 6.017757 41 H 5.591612 9.418320 2.143918 9.810259 5.318375 42 H 1.080340 6.927817 4.875579 8.203966 3.149902 43 H 7.620463 1.079855 9.811904 2.943067 8.517482 44 H 3.134654 8.551711 5.900667 8.601808 1.080361 45 H 9.176168 2.746005 11.343093 2.161946 9.653891 46 H 7.212893 4.024199 8.803126 2.146125 6.907928 47 H 10.888796 5.076794 13.182739 3.404427 10.992124 48 H 9.315874 5.884825 11.089140 3.404744 8.698473 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525288 8.390099 33 H 5.748085 4.815054 6.820965 6.052689 6.952421 34 H 7.012028 6.349772 8.218318 7.659195 8.504263 35 H 6.209179 4.755837 7.159619 5.936213 7.043510 36 H 7.668920 6.417781 8.736822 7.655998 8.732623 37 H 6.493915 5.651905 7.607647 6.898544 7.785594 38 H 6.942338 5.169714 7.782320 6.244731 7.480566 39 H 8.779720 6.966942 9.660038 8.039435 9.332346 40 H 11.148919 10.203333 12.378845 11.530656 12.554991 41 H 11.191969 9.446555 12.120304 10.521560 11.816798 42 H 9.260720 8.437896 10.372139 9.642156 10.546256 43 H 2.930861 4.299477 4.259554 5.300442 5.284325 44 H 9.807609 8.157125 10.517457 8.991308 10.145429 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266322 3.314913 0.000000 34 H 9.868299 2.595266 1.778606 0.000000 35 H 8.292819 3.058508 4.276908 4.727829 0.000000 36 H 10.020026 2.493836 4.742109 4.532867 1.776047 37 H 9.104506 2.475473 4.896664 4.856702 1.774496 38 H 8.646917 4.034885 2.568275 3.478297 3.477095 39 H 10.482641 4.300062 4.508517 4.619373 3.513607 40 H 13.914147 4.513237 6.141342 4.679413 6.470430 41 H 12.962091 5.791045 6.572838 6.161501 5.545217 42 H 11.825868 4.755012 3.634101 2.541520 6.740112 43 H 6.624518 5.157611 4.669499 5.284464 5.936723 44 H 11.129589 6.907434 4.773919 5.187480 7.119735 45 H 4.583949 6.830185 6.005082 7.066084 6.642532 46 H 4.598456 5.585190 4.269278 5.814621 3.952162 47 H 2.675067 8.948875 7.736496 9.076950 8.160380 48 H 2.675714 8.056727 6.502850 8.162330 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976560 4.813247 0.000000 39 H 3.139692 4.681549 2.399561 0.000000 40 H 4.982723 6.188870 6.023464 4.948185 0.000000 41 H 4.513173 6.280418 4.739083 2.495003 4.297512 42 H 6.247146 7.042434 4.523533 5.259559 4.309740 43 H 6.831118 5.625391 6.642781 8.316915 9.352789 44 H 7.182432 8.308153 3.712038 4.569603 6.816155 45 H 7.950379 6.657796 7.495611 9.291907 11.200526 46 H 5.623802 5.094767 4.210698 5.939493 9.435438 47 H 9.705762 8.494669 8.828903 10.721139 13.289285 48 H 7.925040 7.345159 6.299345 8.004440 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461525 7.598392 0.000000 44 H 5.549830 4.165655 9.358817 0.000000 45 H 11.635809 9.355310 2.296798 10.330663 0.000000 46 H 8.422868 7.817740 4.765061 7.319335 4.294304 47 H 13.173600 11.225878 4.717127 11.489974 2.455645 48 H 10.456942 10.003156 6.316390 8.897137 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188521250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767191361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1404 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000572 -0.000003113 -0.000001915 2 9 0.000000310 -0.000001938 -0.000000410 3 9 -0.000000139 0.000001669 0.000000300 4 8 -0.000000100 0.000001419 0.000000638 5 7 0.000000291 -0.000000998 0.000002634 6 7 0.000000113 -0.000000169 -0.000001532 7 7 -0.000000253 0.000000366 0.000003733 8 7 0.000000188 -0.000000496 0.000004932 9 7 -0.000000170 0.000001856 -0.000000296 10 6 -0.000000124 0.000000256 0.000000056 11 6 -0.000000039 -0.000000416 -0.000001711 12 6 0.000000149 -0.000001072 0.000001412 13 6 -0.000000005 0.000000575 0.000000115 14 6 -0.000000176 0.000001056 -0.000002648 15 6 0.000000111 -0.000000999 -0.000001510 16 6 -0.000000030 -0.000000547 -0.000000132 17 6 -0.000000192 0.000001987 0.000000526 18 6 0.000000092 -0.000001446 -0.000001471 19 6 0.000000227 -0.000000169 0.000000069 20 6 -0.000000356 0.000002433 0.000000457 21 6 0.000000388 -0.000001406 0.000003608 22 6 0.000000401 -0.000002794 -0.000001809 23 6 -0.000000425 0.000001326 0.000000074 24 6 0.000000105 -0.000000604 -0.000001201 25 6 -0.000000056 0.000000459 0.000004516 26 6 0.000000246 -0.000001614 -0.000001622 27 6 -0.000000105 0.000000887 -0.000000609 28 6 0.000000161 -0.000000735 -0.000001542 29 6 -0.000000075 0.000001438 -0.000000340 30 6 0.000000021 0.000000681 -0.000000801 31 6 -0.000000612 0.000001000 -0.000000301 32 1 0.000000114 -0.000001212 -0.000001919 33 1 0.000000239 -0.000001320 0.000001394 34 1 0.000000353 -0.000002194 0.000000882 35 1 -0.000000300 0.000001896 -0.000002389 36 1 -0.000000238 0.000001504 -0.000002676 37 1 -0.000000133 0.000000620 -0.000003844 38 1 -0.000000366 0.000001441 0.000001594 39 1 -0.000000472 0.000002892 0.000000579 40 1 0.000000114 -0.000001046 -0.000000307 41 1 -0.000000533 0.000003584 0.000000663 42 1 0.000000503 -0.000002508 0.000003154 43 1 0.000000548 -0.000003773 -0.000001973 44 1 -0.000000163 0.000001402 0.000005607 45 1 0.000000339 -0.000002636 -0.000002117 46 1 -0.000000274 0.000001407 -0.000000364 47 1 0.000000166 -0.000001497 -0.000001663 48 1 -0.000000417 0.000002546 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000001548 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 0.000000095 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= 4.55D-13 DEPred=-1.73D-11 R=-2.63D-02 Trust test=-2.63D-02 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.98826831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.882127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707150 2.595507 2 9 0 -3.549903 -0.986202 1.770209 3 9 0 -6.992733 -0.953909 -1.394672 4 8 0 -0.814904 0.232484 -1.269228 5 7 0 -2.113598 2.018083 0.699673 6 7 0 1.554230 -1.055082 0.250577 7 7 0 -1.845323 2.724883 -0.422806 8 7 0 -3.653248 3.571437 0.626100 9 7 0 8.627947 0.999026 -1.668069 10 6 0 -1.513028 -0.224054 -0.137175 11 6 0 -0.879504 -1.583705 0.285847 12 6 0 -1.361773 0.816093 1.000580 13 6 0 -2.998513 -0.432726 -0.467579 14 6 0 -0.817888 -2.562549 -0.891212 15 6 0 0.487905 -1.412401 0.896628 16 6 0 -3.943214 -0.798687 0.489569 17 6 0 -3.470734 -0.253399 -1.767730 18 6 0 2.656780 -0.986635 1.076196 19 6 0 -5.286718 -0.979842 0.211895 20 6 0 -4.810252 -0.424961 -2.099533 21 6 0 -3.197479 2.528928 1.301393 22 6 0 2.414568 -1.304220 2.384048 23 6 0 -5.696306 -0.785232 -1.097851 24 6 0 3.951397 -0.574442 0.500173 25 6 0 -2.795544 3.643933 -0.420671 26 6 0 5.149791 -0.724813 1.208861 27 6 0 3.986536 -0.017663 -0.784018 28 6 0 6.354425 -0.319819 0.656998 29 6 0 5.185962 0.388813 -1.347094 30 6 0 6.375610 0.240347 -0.625624 31 6 0 7.621254 0.659714 -1.202521 32 1 0 -1.532493 -2.000848 1.057446 33 1 0 -0.306845 1.078885 1.099819 34 1 0 -1.726870 0.428192 1.950445 35 1 0 -0.157112 -2.177650 -1.668639 36 1 0 -1.813184 -2.713637 -1.315815 37 1 0 -0.436481 -3.528702 -0.552642 38 1 0 -1.008398 1.180248 -1.368713 39 1 0 -2.756865 0.021720 -2.534270 40 1 0 -5.984100 -1.260546 0.990680 41 1 0 -5.164518 -0.283345 -3.113217 42 1 0 -3.605882 2.119128 2.213756 43 1 0 3.099174 -1.311090 3.219126 44 1 0 -2.864435 4.390458 -1.198575 45 1 0 5.150992 -1.172871 2.196305 46 1 0 3.059632 0.093909 -1.333925 47 1 0 7.278036 -0.440930 1.211348 48 1 0 5.205165 0.821647 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751823 4.676601 0.000000 4 O 4.602044 4.266567 6.291966 0.000000 5 N 5.072411 3.497821 6.084816 2.958301 0.000000 6 N 2.560201 5.325993 8.704462 3.095227 4.806142 7 N 5.961632 4.635414 6.401083 2.826703 1.353328 8 N 7.156756 4.700185 5.976155 4.774628 2.188342 9 N 9.349086 12.808705 15.744661 9.482305 11.046514 10 C 3.851489 2.892722 5.669317 1.406182 2.467424 11 C 2.835115 3.113097 6.371214 2.391855 3.829768 12 C 3.662327 2.937432 6.370075 2.406594 1.449333 13 C 5.013320 2.370245 4.133392 2.419358 2.855174 14 C 3.921578 4.126977 6.400774 2.820481 5.019161 15 C 1.745602 4.153153 7.837105 3.015608 4.309853 16 C 5.232675 1.352736 3.588039 3.734033 3.365388 17 C 6.249055 3.613901 3.610314 2.745545 3.617946 18 C 2.534771 6.245363 9.960891 4.363468 5.650363 19 C 6.540174 2.333433 2.343548 4.864213 4.392513 20 C 7.396998 4.108330 2.353686 4.133334 4.590857 21 C 5.939785 3.563724 5.814024 4.190276 1.340830 22 C 1.715963 6.004403 10.143903 5.112473 5.863370 23 C 7.495015 3.587925 1.340626 4.989308 4.891367 24 C 3.982237 7.619189 11.113434 5.147770 6.598875 25 C 7.097436 5.177563 6.301208 4.034968 2.088925 26 C 4.707194 8.721703 12.420618 6.529543 7.780718 27 C 4.968483 8.016237 11.036023 4.832373 6.599790 28 C 6.081088 9.988944 13.518803 7.444102 8.784931 29 C 6.286966 9.376758 12.252583 6.003407 7.754183 30 C 6.760402 10.283980 13.443596 7.219265 8.774019 31 C 8.191661 11.676511 14.704058 8.447233 10.011536 32 H 2.776256 2.368012 6.076446 3.303955 4.076456 33 H 3.337263 3.902747 7.419962 2.566496 2.075227 34 H 3.340736 2.314400 6.389783 3.352056 2.059550 35 H 4.386967 4.975566 6.949699 2.530013 5.200089 36 H 4.788835 3.940021 5.470886 3.111007 5.151856 37 H 3.828911 4.642558 7.093872 3.847495 5.928562 38 H 5.213395 4.583185 6.353548 0.972417 2.490312 39 H 6.455403 4.491476 4.493675 2.327222 3.854562 40 H 6.946824 2.570651 2.607925 5.835830 5.080835 41 H 8.349679 5.191227 2.597195 4.752421 5.398409 42 H 5.817853 3.137347 5.825382 4.845633 2.128278 43 H 2.453020 6.812865 11.102311 6.152069 6.678625 44 H 8.044421 6.179969 6.756002 4.636197 3.129739 45 H 4.441314 8.713322 12.665430 7.041084 8.074426 46 H 4.896159 7.381615 10.107011 3.877554 5.882200 47 H 6.782586 10.856054 14.515831 8.491315 9.721695 48 H 7.107837 9.839724 12.362708 6.143018 8.015011 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611703 10.687312 12.755714 0.000000 10 C 3.201411 2.981315 4.423673 10.328550 0.000000 11 C 2.490732 4.472016 5.863865 10.043899 1.558509 12 C 3.544979 2.429677 3.603195 10.341647 1.548958 13 C 4.650865 3.361897 4.202158 11.775639 1.536026 14 C 3.033658 5.406660 6.925842 10.124827 2.553498 15 C 1.296962 4.929704 6.485443 8.868649 2.546497 16 C 5.508607 4.201086 4.381860 12.881043 2.574649 17 C 5.474169 3.649787 4.515872 12.163741 2.547976 18 C 1.379111 6.024226 7.797118 6.865033 4.409206 19 C 6.841471 5.096178 4.853238 14.179847 3.864427 20 C 6.813715 4.639368 4.973824 13.520322 3.842252 21 C 6.043847 2.199906 1.323091 12.288165 3.533520 22 C 2.313861 6.500675 7.980025 7.767282 4.790547 23 C 7.379794 5.254204 5.111424 14.446209 4.328699 24 C 2.457585 6.733454 8.662263 5.389544 5.512615 25 C 6.438311 1.321959 1.355227 11.791848 4.084916 26 C 3.735698 7.968335 9.812791 4.831761 6.815844 27 C 2.839496 6.454658 8.557824 4.833001 5.541318 28 C 4.873156 8.813175 10.737613 3.509158 7.908014 29 C 4.222187 7.466626 9.599699 3.510362 6.834909 30 C 5.068685 8.590564 10.641474 2.595247 7.917377 31 C 6.469992 9.720543 11.787128 1.159870 9.238567 32 H 3.327667 4.962010 5.977793 10.939022 2.141143 33 H 2.956118 2.719303 4.199480 9.354041 2.163951 34 H 3.981868 3.304716 3.917245 10.983703 2.197570 35 H 2.805751 5.332634 7.109205 9.341763 2.828503 36 H 4.067415 5.511443 6.830741 11.087163 2.770796 37 H 3.275193 6.411632 7.883463 10.193545 3.500324 38 H 3.766413 1.995264 4.085620 9.642697 1.934787 39 H 5.244084 3.549124 4.836521 11.459467 2.711752 40 H 7.577361 5.917015 5.377159 15.022867 4.726189 41 H 7.553294 5.225399 5.579047 13.927132 4.711021 42 H 6.368394 3.227687 2.152230 12.883701 3.923954 43 H 3.356289 7.348524 8.726858 7.732312 5.806790 44 H 7.160905 2.101082 2.149991 11.991542 4.924083 45 H 4.091018 8.426189 10.123667 5.633803 7.124222 46 H 2.469223 5.640102 7.810100 5.651285 4.737355 47 H 5.836284 9.794310 11.659098 3.490956 8.896536 48 H 4.854566 7.550530 9.738351 3.492779 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526382 2.528628 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897982 3.869875 2.494856 0.000000 16 C 3.169240 3.087472 1.393743 3.845183 4.491899 17 C 3.563898 3.640752 1.394828 3.624645 4.910490 18 C 3.672389 4.405032 5.888327 4.292728 2.217553 19 C 4.449006 4.387778 2.448857 4.867468 5.831143 20 C 4.741678 4.800305 2.438388 4.687035 6.166238 21 C 4.828881 2.528657 3.455465 6.032670 5.411096 22 C 3.915542 4.546478 6.180026 4.770691 2.436423 23 C 5.074817 5.075020 2.792775 5.196202 6.528074 24 C 4.939853 5.514868 7.018396 5.351131 3.585406 25 C 5.612359 3.474526 4.081978 6.530922 6.171128 26 C 6.159711 6.694642 8.324099 6.587926 4.722653 27 C 5.222589 5.699504 7.004521 5.437870 4.124353 28 C 7.352882 7.806923 9.420980 7.672604 5.972203 29 C 6.583859 6.969001 8.272491 6.705564 5.509120 30 C 7.536220 7.927365 9.399584 7.724842 6.301896 31 C 8.916897 9.250561 10.701075 9.038750 7.719116 32 H 1.093512 2.822682 2.633234 2.150218 2.110483 33 H 2.842512 1.091687 3.462193 4.181556 2.622865 34 H 2.745295 1.089039 2.864454 4.224428 3.066519 35 H 2.166711 4.187892 3.544131 1.090489 2.753588 36 H 2.171135 4.245993 2.706855 1.092579 3.447191 37 H 2.163873 4.705944 4.019492 1.092498 2.726463 38 H 3.223914 2.423021 2.715564 3.777941 3.754001 39 H 3.748991 3.882329 2.129819 3.624599 4.935210 40 H 5.163151 5.067390 3.424257 5.650352 6.474470 41 H 5.621914 5.709024 3.422468 5.387510 7.021645 42 H 4.986075 2.864563 3.751055 6.271510 5.564675 43 H 4.950588 5.417278 7.179492 5.814156 3.496139 44 H 6.467928 4.457619 4.880107 7.254457 7.021484 45 H 6.339204 6.913888 8.605726 6.862325 4.846743 46 H 4.577646 5.051761 6.142396 4.721009 3.722650 47 H 8.289025 8.733317 10.412796 8.629369 6.866490 48 H 7.050414 7.368156 8.507811 7.059132 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628678 6.794996 0.000000 19 C 1.383807 2.782881 7.990382 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505452 4.151569 6.832440 4.226510 4.784641 22 C 6.653271 7.278617 1.367481 8.008325 8.548312 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897803 7.767528 1.475717 9.251498 9.140422 25 C 4.677879 4.178474 7.308256 5.290120 4.840818 26 C 9.121709 9.132129 2.510230 10.487120 10.499421 27 C 8.069260 7.525565 2.483457 9.376079 8.903929 28 C 10.310127 10.120151 3.780602 11.668330 11.500414 29 C 9.387511 8.690671 3.763104 10.676174 10.057470 30 C 10.430790 9.924650 4.269821 11.755857 11.302148 31 C 11.778244 11.143852 5.705175 13.088332 12.510935 32 H 2.753045 3.846034 4.310334 3.981409 4.815978 33 H 4.137736 4.473032 3.612479 5.461309 5.725215 34 H 2.924307 4.162987 4.688542 4.204478 5.161148 35 H 4.570993 3.833099 4.107386 5.593211 4.990922 36 H 3.385776 3.000745 5.355822 4.171976 3.851581 37 H 4.564687 4.627174 4.322439 5.532269 5.581753 38 H 3.997817 2.877092 4.909836 5.046615 4.191049 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645643 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405915 4.636743 7.082424 4.054167 5.150472 43 H 7.570223 8.315716 2.212043 8.914950 9.572481 44 H 5.562447 4.717727 8.035641 6.057805 5.271261 45 H 9.260537 9.533791 2.740515 10.626426 10.873821 46 H 7.291208 6.553968 2.671806 8.555937 7.924043 47 H 11.250130 11.155543 4.655327 12.615957 12.533511 48 H 9.712336 8.761016 4.630357 10.947208 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881877 0.000000 23 C 4.794180 8.841903 0.000000 24 C 7.834493 2.538387 9.781426 0.000000 25 C 2.090524 7.713361 5.337648 8.010234 0.000000 26 C 8.959481 3.032857 11.088841 1.400356 9.212473 27 C 7.902159 3.763371 9.718286 1.400137 7.715951 28 C 9.988466 4.412960 12.186723 2.421563 10.029687 29 C 9.048572 4.946555 10.948254 2.421653 8.669400 30 C 10.029707 5.208998 12.124602 2.794299 9.784501 31 C 11.260929 6.620430 13.396127 4.229675 10.864002 32 H 4.832241 4.221901 4.843591 5.693702 5.970232 33 H 3.240219 3.838558 6.111545 4.607135 3.883939 34 H 2.645194 4.510074 5.149848 5.945694 4.135849 35 H 6.341671 4.878595 5.739974 4.914659 6.512263 36 H 6.020842 5.792179 4.341071 6.411269 6.494999 37 H 6.910531 4.658428 5.957319 5.393473 7.551774 38 H 3.706815 5.654423 5.090477 5.583121 3.187854 39 H 4.603536 7.258905 3.369686 7.386747 4.193951 40 H 4.714012 8.513578 2.161183 9.971231 6.017700 41 H 5.591681 9.418314 2.143918 9.810261 5.318397 42 H 1.080340 6.927780 4.875646 8.203911 3.149902 43 H 7.620451 1.079855 9.811895 2.943067 8.517516 44 H 3.134654 8.551750 5.900628 8.601834 1.080361 45 H 9.176118 2.746000 11.343086 2.161946 9.653890 46 H 7.212881 4.024202 8.803129 2.146125 6.907951 47 H 10.888736 5.076792 13.182735 3.404427 10.992115 48 H 9.315847 5.884827 11.089145 3.404744 8.698485 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720908 2.454007 2.454574 1.435377 32 H 6.804712 6.146844 8.074013 7.525286 8.390099 33 H 5.748051 4.815016 6.820922 6.052645 6.952374 34 H 7.011978 6.349731 8.218263 7.659149 8.504210 35 H 6.209184 4.755830 7.159625 5.936208 7.043511 36 H 7.668926 6.417775 8.736829 7.655993 8.732625 37 H 6.493930 5.651903 7.607664 6.898547 7.785605 38 H 6.942365 5.169741 7.782343 6.244753 7.480586 39 H 8.779724 6.966949 9.660043 8.039443 9.332354 40 H 11.148908 10.203328 12.378833 11.530649 12.554981 41 H 11.191971 9.446562 12.120308 10.521569 11.816806 42 H 9.260649 8.437851 10.372061 9.642103 10.546187 43 H 2.930856 4.299481 4.259552 5.300445 5.284325 44 H 9.807628 8.157155 10.517473 8.991336 10.145448 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266270 3.314930 0.000000 34 H 9.868243 2.595277 1.778606 0.000000 35 H 8.292821 3.058508 4.276892 4.727824 0.000000 36 H 10.020027 2.493838 4.742106 4.532880 1.776046 37 H 9.104519 2.475473 4.896662 4.856703 1.774497 38 H 8.646934 4.034885 2.568287 3.478304 3.477086 39 H 10.482650 4.300034 4.508525 4.619392 3.513582 40 H 13.914136 4.513238 6.141342 4.679423 6.470460 41 H 12.962101 5.791014 6.572847 6.161524 5.545206 42 H 11.825794 4.755018 3.634089 2.541512 6.740127 43 H 6.624518 5.157612 4.669519 5.284444 5.936714 44 H 11.129606 6.907423 4.773929 5.187479 7.119734 45 H 4.583948 6.830191 6.005054 7.066034 6.642541 46 H 4.598456 5.585183 4.269245 5.814588 3.952146 47 H 2.675066 8.948880 7.736452 9.076892 8.160389 48 H 2.675714 8.056723 6.502805 8.162288 6.180748 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976534 4.813240 0.000000 39 H 3.139641 4.681510 2.399552 0.000000 40 H 4.982764 6.188898 6.023439 4.948184 0.000000 41 H 4.513137 6.280383 4.739064 2.495002 4.297511 42 H 6.247180 7.042446 4.523549 5.259630 4.309760 43 H 6.831112 5.625380 6.642829 8.316919 9.352775 44 H 7.182412 8.308146 3.712044 4.569631 6.816084 45 H 7.950390 6.657815 7.495639 9.291910 11.200514 46 H 5.623787 5.094754 4.210726 5.939502 9.435435 47 H 9.705773 8.494691 8.828925 10.721144 13.289271 48 H 7.925031 7.345156 6.299363 8.004451 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047963 0.000000 43 H 10.461521 7.598351 0.000000 44 H 5.549836 4.165655 9.358865 0.000000 45 H 11.635807 9.355234 2.296786 10.330678 0.000000 46 H 8.422876 7.817713 4.765067 7.319374 4.294304 47 H 13.173604 11.225791 4.717122 11.489985 2.455646 48 H 10.456955 10.003111 6.316396 8.897168 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195108362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3773778419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000001 0.000004 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2801 2461. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000002899 -0.000002091 2 9 0.000000291 -0.000002027 -0.000000350 3 9 -0.000000493 0.000001677 0.000000148 4 8 -0.000000307 0.000001499 0.000000293 5 7 -0.000000045 -0.000000502 0.000002979 6 7 -0.000000223 -0.000000543 -0.000001088 7 7 0.000000106 0.000000473 0.000003271 8 7 0.000000216 -0.000000752 0.000004633 9 7 -0.000000416 0.000001661 -0.000000232 10 6 0.000000093 0.000000073 0.000000379 11 6 0.000000189 -0.000000249 -0.000001347 12 6 0.000000240 -0.000001300 0.000000980 13 6 -0.000000205 0.000000467 0.000000271 14 6 -0.000000210 0.000000948 -0.000002720 15 6 0.000000246 -0.000001095 -0.000001776 16 6 0.000000366 -0.000000506 -0.000000123 17 6 -0.000000553 0.000002125 0.000000181 18 6 0.000000332 -0.000001065 -0.000001509 19 6 -0.000000453 -0.000000201 -0.000000454 20 6 -0.000000358 0.000002441 0.000000452 21 6 0.000000306 -0.000001677 0.000003513 22 6 0.000000457 -0.000002834 -0.000001809 23 6 0.000000272 0.000001275 0.000000577 24 6 0.000000071 -0.000000747 -0.000001326 25 6 0.000000006 0.000000566 0.000005066 26 6 0.000000200 -0.000001325 -0.000001662 27 6 -0.000000178 0.000000726 -0.000000632 28 6 0.000000012 -0.000001017 -0.000001353 29 6 -0.000000296 0.000001456 -0.000000270 30 6 -0.000000122 0.000000530 -0.000000694 31 6 0.000000180 0.000001456 -0.000000647 32 1 0.000000262 -0.000001264 -0.000001888 33 1 0.000000178 -0.000001251 0.000001374 34 1 0.000000359 -0.000002257 0.000000895 35 1 -0.000000356 0.000001844 -0.000002300 36 1 -0.000000312 0.000001481 -0.000002695 37 1 -0.000000150 0.000000583 -0.000003865 38 1 -0.000000053 0.000001667 0.000001704 39 1 -0.000000377 0.000002941 0.000000665 40 1 0.000000264 -0.000001095 -0.000000236 41 1 -0.000000564 0.000003629 0.000000731 42 1 0.000000299 -0.000002462 0.000003205 43 1 0.000000606 -0.000003738 -0.000001908 44 1 -0.000000134 0.000001364 0.000005651 45 1 0.000000394 -0.000002650 -0.000002132 46 1 -0.000000201 0.000001510 -0.000000283 47 1 0.000000246 -0.000001552 -0.000001679 48 1 -0.000000393 0.000002616 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000081 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= -2.86D-11 DEPred=-4.88D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.18087086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41669 0.58331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91026 0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 -0.00000 0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A45 2.00361 -0.00000 -0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12457 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 0.00000 2.13046 A63 2.12143 0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 0.00000 2.08415 A65 2.07761 -0.00000 -0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 0.00000 2.00311 A67 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09894 -0.00000 -0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 0.00000 -0.00000 2.09487 A78 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 -0.00000 0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09393 0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84006 0.00000 0.00002 -0.00001 0.00002 -2.84004 D6 -0.75449 0.00000 0.00002 -0.00001 0.00002 -0.75447 D7 1.35947 0.00000 0.00002 -0.00001 0.00001 1.35949 D8 3.03700 0.00000 -0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 -0.00000 0.00000 0.01030 D10 -1.02911 -0.00000 -0.00001 0.00000 -0.00001 -1.02912 D11 1.05640 -0.00000 -0.00001 0.00000 -0.00001 1.05639 D12 3.12032 -0.00000 -0.00001 0.00000 -0.00001 3.12031 D13 1.97103 -0.00000 -0.00002 0.00000 -0.00001 1.97102 D14 -2.22665 -0.00000 -0.00001 0.00000 -0.00001 -2.22665 D15 -0.16272 -0.00000 -0.00001 0.00000 -0.00001 -0.16273 D16 -0.01651 -0.00000 -0.00000 0.00000 -0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 -0.00000 0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 0.00000 -3.02845 D19 0.11916 -0.00000 0.00000 -0.00000 0.00000 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13914 0.00000 -0.00000 0.00000 -0.00000 -3.13914 D22 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 -0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 -0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 -0.00000 0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D30 -0.91638 -0.00000 -0.00001 0.00000 -0.00000 -0.91639 D31 1.25403 -0.00000 -0.00001 0.00000 -0.00000 1.25403 D32 -2.98332 -0.00000 -0.00001 0.00000 -0.00000 -2.98332 D33 -2.98702 -0.00000 -0.00001 0.00000 -0.00001 -2.98703 D34 -0.81661 -0.00000 -0.00001 0.00000 -0.00001 -0.81661 D35 1.22923 -0.00000 -0.00001 0.00000 -0.00001 1.22923 D36 1.17954 -0.00000 -0.00001 0.00000 -0.00000 1.17953 D37 -2.93324 0.00000 -0.00001 0.00000 -0.00000 -2.93324 D38 -0.88740 0.00000 -0.00001 0.00000 -0.00000 -0.88740 D39 1.23227 -0.00000 -0.00001 0.00000 -0.00001 1.23226 D40 -0.85179 -0.00000 -0.00001 0.00000 -0.00001 -0.85180 D41 -2.95876 -0.00000 -0.00001 0.00000 -0.00001 -2.95877 D42 -2.99637 0.00000 -0.00001 0.00000 -0.00001 -2.99638 D43 1.20275 0.00000 -0.00001 0.00000 -0.00001 1.20275 D44 -0.90422 0.00000 -0.00001 0.00000 -0.00001 -0.90422 D45 -0.88651 -0.00000 -0.00001 0.00000 -0.00001 -0.88652 D46 -2.97057 -0.00000 -0.00001 0.00000 -0.00001 -2.97058 D47 1.20564 -0.00000 -0.00001 0.00000 -0.00001 1.20564 D48 -3.06735 -0.00000 -0.00001 0.00000 -0.00001 -3.06736 D49 0.06874 -0.00000 -0.00001 0.00000 -0.00001 0.06873 D50 1.15335 -0.00000 -0.00001 0.00000 -0.00001 1.15334 D51 -1.99375 -0.00000 -0.00002 0.00000 -0.00001 -1.99376 D52 -0.96528 -0.00000 -0.00001 0.00000 -0.00001 -0.96529 D53 2.17081 -0.00000 -0.00001 0.00000 -0.00001 2.17080 D54 1.11844 0.00000 -0.00000 0.00000 -0.00000 1.11844 D55 -0.98364 -0.00000 -0.00000 0.00000 -0.00000 -0.98364 D56 -3.07194 0.00000 -0.00000 0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 0.00000 0.00000 -3.12367 D61 1.05743 0.00000 -0.00000 0.00000 0.00000 1.05743 D62 -1.03086 0.00000 -0.00000 0.00000 0.00000 -1.03086 D63 1.93039 -0.00000 -0.00001 0.00001 -0.00000 1.93039 D64 -1.22045 -0.00000 -0.00001 0.00001 -0.00000 -1.22046 D65 -2.17189 0.00000 -0.00001 0.00001 -0.00000 -2.17189 D66 0.96045 0.00000 -0.00001 0.00001 -0.00000 0.96045 D67 -0.10448 -0.00000 -0.00001 0.00001 -0.00000 -0.10448 D68 3.02786 -0.00000 -0.00001 0.00001 -0.00000 3.02786 D69 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D70 3.13171 -0.00000 -0.00000 0.00000 -0.00000 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13369 D74 0.01548 -0.00000 0.00000 -0.00000 0.00000 0.01548 D75 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D78 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 -0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92760 0.00000 0.00002 0.00001 0.00003 -2.92757 D90 0.21567 0.00000 0.00002 0.00001 0.00003 0.21570 D91 0.22892 0.00000 0.00001 0.00001 0.00003 0.22895 D92 -2.91099 0.00000 0.00001 0.00001 0.00003 -2.91096 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.352088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707136 2.595515 2 9 0 -3.549903 -0.986225 1.770207 3 9 0 -6.992733 -0.953910 -1.394675 4 8 0 -0.814903 0.232479 -1.269223 5 7 0 -2.113600 2.018084 0.699669 6 7 0 1.554231 -1.055082 0.250580 7 7 0 -1.845308 2.724886 -0.422806 8 7 0 -3.653248 3.571438 0.626075 9 7 0 8.627946 0.999024 -1.668077 10 6 0 -1.513029 -0.224058 -0.137171 11 6 0 -0.879503 -1.583706 0.285856 12 6 0 -1.361780 0.816092 1.000583 13 6 0 -2.998514 -0.432731 -0.467577 14 6 0 -0.817889 -2.562555 -0.891199 15 6 0 0.487906 -1.412398 0.896634 16 6 0 -3.943214 -0.798700 0.489568 17 6 0 -3.470735 -0.253393 -1.767727 18 6 0 2.656780 -0.986630 1.076198 19 6 0 -5.286718 -0.979855 0.211892 20 6 0 -4.810253 -0.424953 -2.099531 21 6 0 -3.197490 2.528927 1.301372 22 6 0 2.414570 -1.304208 2.384053 23 6 0 -5.696306 -0.785234 -1.097852 24 6 0 3.951398 -0.574439 0.500172 25 6 0 -2.795528 3.643936 -0.420683 26 6 0 5.149795 -0.724836 1.208848 27 6 0 3.986531 -0.017636 -0.784008 28 6 0 6.354429 -0.319844 0.656983 29 6 0 5.185957 0.388840 -1.347085 30 6 0 6.375609 0.240347 -0.625628 31 6 0 7.621253 0.659713 -1.202527 32 1 0 -1.532490 -2.000847 1.057458 33 1 0 -0.306853 1.078883 1.099829 34 1 0 -1.726885 0.428193 1.950446 35 1 0 -0.157115 -2.177659 -1.668629 36 1 0 -1.813186 -2.713646 -1.315800 37 1 0 -0.436481 -3.528707 -0.552626 38 1 0 -1.008387 1.180247 -1.368703 39 1 0 -2.756866 0.021734 -2.534264 40 1 0 -5.984100 -1.260567 0.990675 41 1 0 -5.164519 -0.283328 -3.113213 42 1 0 -3.605908 2.119126 2.213728 43 1 0 3.099177 -1.311071 3.219130 44 1 0 -2.864406 4.390464 -1.198585 45 1 0 5.150999 -1.172914 2.196283 46 1 0 3.059624 0.093955 -1.333906 47 1 0 7.278043 -0.440975 1.211323 48 1 0 5.205157 0.821693 -2.340811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602039 4.266568 6.291966 0.000000 5 N 5.072408 3.497841 6.084814 2.958299 0.000000 6 N 2.560201 5.325992 8.704464 3.095224 4.806143 7 N 5.961621 4.635439 6.401098 2.826702 1.353329 8 N 7.156758 4.700214 5.976150 4.774620 2.188342 9 N 9.349086 12.808708 15.744660 9.482303 11.046515 10 C 3.851487 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113088 6.371217 2.391856 3.829768 12 C 3.662325 2.937439 6.370071 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855175 14 C 3.921580 4.126960 6.400775 2.820484 5.019161 15 C 1.745602 4.153150 7.837108 3.015605 4.309853 16 C 5.232676 1.352736 3.588039 3.734034 3.365398 17 C 6.249059 3.613901 3.610313 2.745545 3.617936 18 C 2.534771 6.245364 9.960894 4.363464 5.650363 19 C 6.540177 2.333433 2.343548 4.864214 4.392521 20 C 7.397003 4.108330 2.353686 4.133334 4.590848 21 C 5.939790 3.563747 5.814009 4.190269 1.340830 22 C 1.715963 6.004404 10.143907 5.112468 5.863369 23 C 7.495019 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619191 11.113435 5.147767 6.598876 25 C 7.097430 5.177593 6.301221 4.034964 2.088925 26 C 4.707195 8.721709 12.420620 6.529542 7.780731 27 C 4.968482 8.016235 11.036022 4.832366 6.599777 28 C 6.081088 9.988950 13.518804 7.444102 8.784944 29 C 6.286965 9.376757 12.252581 6.003402 7.754171 30 C 6.760402 10.283983 13.443596 7.219262 8.774020 31 C 8.191660 11.676515 14.704057 8.447231 10.011538 32 H 2.776255 2.368000 6.076454 3.303956 4.076457 33 H 3.337251 3.902750 7.419960 2.566500 2.075226 34 H 3.340742 2.314403 6.389773 3.352057 2.059550 35 H 4.386969 4.975552 6.949697 2.530015 5.200089 36 H 4.788836 3.940000 5.470887 3.111011 5.151856 37 H 3.828914 4.642539 7.093876 3.847497 5.928563 38 H 5.213382 4.583193 6.353558 0.972417 2.490307 39 H 6.455407 4.491476 4.493675 2.327222 3.854546 40 H 6.946826 2.570650 2.607926 5.835830 5.080846 41 H 8.349685 5.191227 2.597195 4.752422 5.398395 42 H 5.817867 3.137364 5.825351 4.845626 2.128278 43 H 2.453021 6.812868 11.102316 6.152064 6.678622 44 H 8.044411 6.180001 6.756025 4.636193 3.129739 45 H 4.441315 8.713329 12.665433 7.041084 8.074449 46 H 4.896157 7.381610 10.107008 3.877543 5.882172 47 H 6.782586 10.856062 14.515833 8.491315 9.721714 48 H 7.107835 9.839721 12.362704 6.143012 8.014990 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687298 12.755711 0.000000 10 C 3.201412 2.981319 4.423671 10.328551 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.544984 2.429677 3.603195 10.341655 1.548958 13 C 4.650866 3.361909 4.202156 11.775639 1.536026 14 C 3.033659 5.406664 6.925839 10.124830 2.553498 15 C 1.296962 4.929698 6.485443 8.868650 2.546497 16 C 5.508607 4.201107 4.381874 12.881045 2.574649 17 C 5.474171 3.649790 4.515853 12.163739 2.547977 18 C 1.379111 6.024214 7.797118 6.865033 4.409205 19 C 6.841471 5.096199 4.853250 14.179848 3.864427 20 C 6.813717 4.639374 4.973804 13.520320 3.842252 21 C 6.043851 2.199906 1.323092 12.288171 3.533516 22 C 2.313861 6.500662 7.980027 7.767281 4.790546 23 C 7.379795 5.254219 5.111419 14.446208 4.328699 24 C 2.457585 6.733441 8.662262 5.389545 5.512616 25 C 6.438304 1.321959 1.355227 11.791832 4.084918 26 C 3.735696 7.968333 9.812806 4.831761 6.815847 27 C 2.839499 6.454629 8.557804 4.833001 5.541315 28 C 4.873155 8.813172 10.737626 3.509159 7.908018 29 C 4.222189 7.466598 9.599679 3.510362 6.834907 30 C 5.068685 8.590550 10.641471 2.595247 7.917378 31 C 6.469992 9.720529 11.787124 1.159870 9.238568 32 H 3.327667 4.962014 5.977797 10.939023 2.141144 33 H 2.956123 2.719299 4.199480 9.354053 2.163951 34 H 3.981880 3.304716 3.917247 10.983718 2.197569 35 H 2.805752 5.332637 7.109200 9.341767 2.828503 36 H 4.067416 5.511451 6.830738 11.087166 2.770796 37 H 3.275193 6.411635 7.883462 10.193547 3.500324 38 H 3.766402 1.995261 4.085612 9.642685 1.934788 39 H 5.244087 3.549116 4.836490 11.459464 2.711752 40 H 7.577360 5.917040 5.377181 15.022868 4.726189 41 H 7.553298 5.225400 5.579017 13.927129 4.711021 42 H 6.368405 3.227688 2.152230 12.883719 3.923949 43 H 3.356289 7.348508 8.726859 7.732310 5.806789 44 H 7.160894 2.101082 2.149991 11.991515 4.924086 45 H 4.091013 8.426196 10.123695 5.633804 7.124227 46 H 2.469229 5.640058 7.810062 5.651285 4.737348 47 H 5.836282 9.794314 11.659121 3.490957 8.896541 48 H 4.854570 7.550492 9.738318 3.492778 7.147282 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897984 3.869876 2.494856 0.000000 16 C 3.169237 3.087474 1.393743 3.845174 4.491899 17 C 3.563905 3.640746 1.394828 3.624655 4.910494 18 C 3.672389 4.405037 5.888327 4.292729 2.217553 19 C 4.449005 4.387778 2.448857 4.867461 5.831144 20 C 4.741685 4.800299 2.438388 4.687044 6.166242 21 C 4.828881 2.528658 3.455458 6.032666 5.411099 22 C 3.915542 4.546480 6.180028 4.770692 2.436423 23 C 5.074820 5.075016 2.792775 5.196203 6.528077 24 C 4.939854 5.514875 7.018396 5.351132 3.585406 25 C 5.612360 3.474526 4.081987 6.530924 6.171124 26 C 6.159709 6.694658 8.324101 6.587918 4.722651 27 C 5.222593 5.699500 7.004519 5.437882 4.124355 28 C 7.352880 7.806938 9.420982 7.672598 5.972202 29 C 6.583862 6.969000 8.272489 6.705575 5.509122 30 C 7.536221 7.927373 9.399585 7.724844 6.301897 31 C 8.916898 9.250569 10.701076 9.038753 7.719117 32 H 1.093512 2.822679 2.633238 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181558 2.622863 34 H 2.745297 1.089039 2.864448 4.224428 3.066527 35 H 2.166711 4.187894 3.544128 1.090488 2.753589 36 H 2.171135 4.245991 2.706853 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726464 38 H 3.223913 2.423017 2.715572 3.777945 3.753992 39 H 3.749001 3.882320 2.129819 3.624617 4.935214 40 H 5.163148 5.067391 3.424257 5.650341 6.474469 41 H 5.621923 5.709016 3.422469 5.387524 7.021651 42 H 4.986075 2.864564 3.751040 6.271504 5.564684 43 H 4.950588 5.417279 7.179493 5.814157 3.496140 44 H 6.467930 4.457618 4.880120 7.254460 7.021477 45 H 6.339199 6.913909 8.605730 6.862309 4.846740 46 H 4.577652 5.051746 6.142391 4.721033 3.722653 47 H 8.289022 8.733337 10.412800 8.629358 6.866488 48 H 7.050419 7.368148 8.507808 7.059149 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505458 4.151546 6.832446 4.226511 4.784617 22 C 6.653273 7.278620 1.367481 8.008329 8.548315 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251499 9.140423 25 C 4.677901 4.178469 7.308246 5.290144 4.840817 26 C 9.121713 9.132130 2.510230 10.487123 10.499422 27 C 8.069258 7.525563 2.483456 9.376077 8.903927 28 C 10.310130 10.120152 3.780601 11.668334 11.500415 29 C 9.387509 8.690669 3.763104 10.676172 10.057468 30 C 10.430791 9.924649 4.269821 11.755858 11.302147 31 C 11.778245 11.143851 5.705175 13.088333 12.510933 32 H 2.753043 3.846045 4.310334 3.981411 4.815989 33 H 4.137737 4.473029 3.612481 5.461309 5.725211 34 H 2.924303 4.162978 4.688555 4.204471 5.161137 35 H 4.570984 3.833106 4.107388 5.593203 4.990927 36 H 3.385763 3.000758 5.355823 4.171965 3.851592 37 H 4.564678 4.627186 4.322440 5.532263 5.581764 38 H 3.997826 2.877099 4.909822 5.046626 4.191057 39 H 3.350238 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405909 4.636713 7.082440 4.054153 5.150437 43 H 7.570225 8.315718 2.212043 8.914955 9.572484 44 H 5.562474 4.717728 8.035625 6.057835 5.271268 45 H 9.260542 9.533793 2.740515 10.626430 10.873823 46 H 7.291203 6.553964 2.671806 8.555933 7.924041 47 H 11.250134 11.155544 4.655327 12.615961 12.533512 48 H 9.712333 8.761012 4.630357 10.947205 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794166 8.841907 0.000000 24 C 7.834500 2.538386 9.781426 0.000000 25 C 2.090524 7.713351 5.337661 8.010222 0.000000 26 C 8.959503 3.032859 11.088843 1.400356 9.212475 27 C 7.902149 3.763368 9.718284 1.400137 7.715921 28 C 9.988487 4.412961 12.186724 2.421563 10.029687 29 C 9.048563 4.946553 10.948252 2.421653 8.669370 30 C 10.029714 5.208997 12.124601 2.794299 9.784486 31 C 11.260936 6.620429 13.396127 4.229675 10.863986 32 H 4.832242 4.221901 4.843598 5.693701 5.970237 33 H 3.240221 3.838554 6.111542 4.607142 3.883936 34 H 2.645196 4.510086 5.149838 5.945709 4.135850 35 H 6.341667 4.878597 5.739971 4.914661 6.512262 36 H 6.020835 5.792180 4.341071 6.411270 6.495004 37 H 6.910529 4.658430 5.957321 5.393474 7.551776 38 H 3.706807 5.654408 5.090487 5.583107 3.187849 39 H 4.603506 7.258906 3.369686 7.386747 4.193932 40 H 4.714020 8.513581 2.161183 9.971232 6.017730 41 H 5.591650 9.418318 2.143918 9.810262 5.318387 42 H 1.080340 6.927798 4.875617 8.203928 3.149902 43 H 7.620458 1.079855 9.811899 2.943066 8.517504 44 H 3.134654 8.551735 5.900649 8.601815 1.080361 45 H 9.176152 2.746004 11.343089 2.161946 9.653903 46 H 7.212854 4.024198 8.803125 2.146125 6.907905 47 H 10.888766 5.076794 13.182737 3.404427 10.992123 48 H 9.315826 5.884824 11.089141 3.404744 8.698442 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748068 4.815012 6.820940 6.052645 6.952384 34 H 7.012002 6.349734 8.218286 7.659154 8.504225 35 H 6.209176 4.755845 7.159619 5.936222 7.043514 36 H 7.668919 6.417787 8.736824 7.656004 8.732627 37 H 6.493917 5.651919 7.607654 6.898561 7.785606 38 H 6.942357 5.169719 7.782334 6.244733 7.480573 39 H 8.779724 6.966947 9.660043 8.039440 9.332352 40 H 11.148911 10.203326 12.378836 11.530648 12.554982 41 H 11.191971 9.446560 12.120308 10.521567 11.816805 42 H 9.260682 8.437849 10.372094 9.642104 10.546205 43 H 2.930860 4.299476 4.259553 5.300440 5.284323 44 H 9.807622 8.157117 10.517464 8.991296 10.145424 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266281 3.314924 0.000000 34 H 9.868258 2.595274 1.778606 0.000000 35 H 8.292825 3.058508 4.276897 4.727827 0.000000 36 H 10.020031 2.493837 4.742107 4.532875 1.776047 37 H 9.104521 2.475473 4.896662 4.856703 1.774496 38 H 8.646922 4.034885 2.568283 3.478301 3.477089 39 H 10.482647 4.300047 4.508521 4.619382 3.513597 40 H 13.914138 4.513236 6.141341 4.679417 6.470449 41 H 12.962099 5.791028 6.572843 6.161512 5.545215 42 H 11.825812 4.755018 3.634094 2.541515 6.740121 43 H 6.624516 5.157612 4.669513 5.284455 5.936716 44 H 11.129581 6.907429 4.773925 5.187480 7.119733 45 H 4.583949 6.830185 6.005077 7.066064 6.642525 46 H 4.598456 5.585189 4.269229 5.814581 3.952175 47 H 2.675066 8.948876 7.736475 9.076920 8.160378 48 H 2.675714 8.056727 6.502799 8.162287 6.180768 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976543 4.813242 0.000000 39 H 3.139664 4.681529 2.399554 0.000000 40 H 4.982749 6.188886 6.023450 4.948185 0.000000 41 H 4.513155 6.280401 4.739071 2.495003 4.297512 42 H 6.247168 7.042443 4.523541 5.259597 4.309754 43 H 6.831114 5.625383 6.642812 8.316920 9.352779 44 H 7.182421 8.308150 3.712040 4.569617 6.816120 45 H 7.950375 6.657792 7.495634 9.291910 11.200518 46 H 5.623810 5.094785 4.210696 5.939498 9.435431 47 H 9.705763 8.494674 8.828920 10.721144 13.289276 48 H 7.925049 7.345179 6.299340 8.004446 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047922 0.000000 43 H 10.461524 7.598371 0.000000 44 H 5.549834 4.165655 9.358847 0.000000 45 H 11.635808 9.355279 2.296797 10.330684 0.000000 46 H 8.422874 7.817694 4.765060 7.319319 4.294303 47 H 13.173603 11.225833 4.717126 11.489984 2.455646 48 H 10.456952 10.003100 6.316389 8.897115 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193590008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772260112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000426 -0.000003011 -0.000001919 2 9 0.000000303 -0.000002007 -0.000000350 3 9 -0.000000287 0.000001666 0.000000224 4 8 -0.000000236 0.000001440 0.000000451 5 7 -0.000000007 -0.000000648 0.000002943 6 7 0.000000141 -0.000000304 -0.000001335 7 7 0.000000074 0.000000555 0.000003091 8 7 0.000000373 -0.000000889 0.000004920 9 7 -0.000000379 0.000001708 -0.000000220 10 6 0.000000040 0.000000123 0.000000029 11 6 -0.000000008 -0.000000337 -0.000001580 12 6 0.000000251 -0.000001323 0.000001200 13 6 -0.000000082 0.000000572 0.000000148 14 6 -0.000000211 0.000000980 -0.000002710 15 6 0.000000180 -0.000001063 -0.000001600 16 6 0.000000154 -0.000000529 -0.000000019 17 6 -0.000000421 0.000002054 0.000000276 18 6 0.000000180 -0.000001243 -0.000001431 19 6 -0.000000154 -0.000000177 -0.000000174 20 6 -0.000000306 0.000002430 0.000000474 21 6 -0.000000003 -0.000001294 0.000003631 22 6 0.000000410 -0.000002812 -0.000001888 23 6 -0.000000119 0.000001323 0.000000238 24 6 0.000000082 -0.000000706 -0.000001226 25 6 -0.000000018 0.000000438 0.000004915 26 6 0.000000150 -0.000001405 -0.000001636 27 6 -0.000000157 0.000000737 -0.000000618 28 6 0.000000029 -0.000000915 -0.000001220 29 6 -0.000000309 0.000001393 -0.000000415 30 6 -0.000000206 0.000000556 -0.000000715 31 6 0.000000164 0.000001381 -0.000000653 32 1 0.000000152 -0.000001230 -0.000001858 33 1 0.000000279 -0.000001239 0.000001380 34 1 0.000000323 -0.000002259 0.000000974 35 1 -0.000000325 0.000001886 -0.000002336 36 1 -0.000000280 0.000001505 -0.000002674 37 1 -0.000000144 0.000000609 -0.000003844 38 1 -0.000000174 0.000001592 0.000001677 39 1 -0.000000421 0.000002874 0.000000638 40 1 0.000000188 -0.000001059 -0.000000255 41 1 -0.000000544 0.000003584 0.000000715 42 1 0.000000453 -0.000002465 0.000003142 43 1 0.000000533 -0.000003760 -0.000001966 44 1 -0.000000139 0.000001339 0.000005623 45 1 0.000000383 -0.000002558 -0.000002140 46 1 -0.000000206 0.000001417 -0.000000342 47 1 0.000000248 -0.000001472 -0.000001650 48 1 -0.000000376 0.000002541 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001543 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 0.000000087 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= -1.73D-11 DEPred=-3.35D-11 R= 5.16D-01 Trust test= 5.16D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.47680969D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42177 0.57823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 -0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 -0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 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0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000018 0.000004 NO Predicted change in Energy=-2.921137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707134 2.595513 2 9 0 -3.549904 -0.986239 1.770202 3 9 0 -6.992735 -0.953900 -1.394679 4 8 0 -0.814903 0.232481 -1.269222 5 7 0 -2.113600 2.018079 0.699675 6 7 0 1.554231 -1.055087 0.250577 7 7 0 -1.845305 2.724886 -0.422796 8 7 0 -3.653243 3.571438 0.626087 9 7 0 8.627946 0.999023 -1.668080 10 6 0 -1.513030 -0.224060 -0.137171 11 6 0 -0.879503 -1.583710 0.285852 12 6 0 -1.361781 0.816085 1.000586 13 6 0 -2.998514 -0.432732 -0.467578 14 6 0 -0.817890 -2.562556 -0.891205 15 6 0 0.487906 -1.412402 0.896630 16 6 0 -3.943215 -0.798706 0.489565 17 6 0 -3.470736 -0.253385 -1.767727 18 6 0 2.656780 -0.986630 1.076197 19 6 0 -5.286719 -0.979857 0.211887 20 6 0 -4.810254 -0.424941 -2.099532 21 6 0 -3.197489 2.528923 1.301381 22 6 0 2.414568 -1.304204 2.384051 23 6 0 -5.696307 -0.785228 -1.097855 24 6 0 3.951397 -0.574439 0.500170 25 6 0 -2.795522 3.643939 -0.420669 26 6 0 5.149791 -0.724804 1.208860 27 6 0 3.986535 -0.017668 -0.784024 28 6 0 6.354424 -0.319813 0.656994 29 6 0 5.185962 0.388807 -1.347101 30 6 0 6.375610 0.240346 -0.625630 31 6 0 7.621253 0.659712 -1.202530 32 1 0 -1.532489 -2.000852 1.057454 33 1 0 -0.306854 1.078876 1.099835 34 1 0 -1.726887 0.428183 1.950447 35 1 0 -0.157117 -2.177658 -1.668635 36 1 0 -1.813187 -2.713646 -1.315805 37 1 0 -0.436481 -3.528709 -0.552635 38 1 0 -1.008382 1.180250 -1.368695 39 1 0 -2.756867 0.021747 -2.534263 40 1 0 -5.984100 -1.260573 0.990670 41 1 0 -5.164521 -0.283310 -3.113213 42 1 0 -3.605909 2.119120 2.213734 43 1 0 3.099173 -1.311066 3.219130 44 1 0 -2.864398 4.390470 -1.198568 45 1 0 5.150993 -1.172856 2.196307 46 1 0 3.059632 0.093899 -1.333932 47 1 0 7.278036 -0.440920 1.211346 48 1 0 5.205164 0.821635 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602035 4.266568 6.291966 0.000000 5 N 5.072399 3.497846 6.084812 2.958299 0.000000 6 N 2.560200 5.325993 8.704467 3.095225 4.806145 7 N 5.961611 4.635444 6.401098 2.826702 1.353329 8 N 7.156748 4.700223 5.976151 4.774621 2.188342 9 N 9.349087 12.808711 15.744660 9.482303 11.046518 10 C 3.851483 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113087 6.371220 2.391856 3.829769 12 C 3.662316 2.937442 6.370069 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126956 6.400779 2.820485 5.019162 15 C 1.745602 4.153150 7.837111 3.015604 4.309852 16 C 5.232674 1.352736 3.588040 3.734034 3.365400 17 C 6.249058 3.613902 3.610313 2.745545 3.617933 18 C 2.534771 6.245364 9.960895 4.363462 5.650360 19 C 6.540176 2.333433 2.343548 4.864214 4.392521 20 C 7.397003 4.108330 2.353686 4.133334 4.590845 21 C 5.939781 3.563755 5.814007 4.190269 1.340830 22 C 1.715963 6.004402 10.143908 5.112465 5.863361 23 C 7.495019 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619192 11.113437 5.147766 6.598875 25 C 7.097419 5.177601 6.301223 4.034965 2.088925 26 C 4.707195 8.721706 12.420621 6.529538 7.780715 27 C 4.968484 8.016241 11.036023 4.832371 6.599794 28 C 6.081089 9.988948 13.518805 7.444098 8.784931 29 C 6.286966 9.376763 12.252583 6.003406 7.754188 30 C 6.760403 10.283985 13.443597 7.219262 8.774022 31 C 8.191662 11.676517 14.704058 8.447231 10.011539 32 H 2.776254 2.367998 6.076459 3.303956 4.076457 33 H 3.337240 3.902751 7.419958 2.566501 2.075226 34 H 3.340734 2.314405 6.389771 3.352057 2.059550 35 H 4.386972 4.975549 6.949699 2.530017 5.200090 36 H 4.788838 3.939995 5.470890 3.111013 5.151857 37 H 3.828920 4.642534 7.093881 3.847499 5.928563 38 H 5.213372 4.583196 6.353562 0.972417 2.490306 39 H 6.455406 4.491476 4.493675 2.327221 3.854541 40 H 6.946825 2.570650 2.607926 5.835831 5.080848 41 H 8.349686 5.191227 2.597194 4.752422 5.398391 42 H 5.817860 3.137373 5.825348 4.845627 2.128279 43 H 2.453020 6.812865 11.102315 6.152059 6.678613 44 H 8.044401 6.180010 6.756029 4.636194 3.129739 45 H 4.441315 8.713323 12.665435 7.041078 8.074421 46 H 4.896159 7.381620 10.107010 3.877553 5.882207 47 H 6.782586 10.856057 14.515833 8.491310 9.721693 48 H 7.107837 9.839729 12.362705 6.143018 8.015017 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611705 10.687297 12.755710 0.000000 10 C 3.201413 2.981320 4.423673 10.328552 0.000000 11 C 2.490733 4.472018 5.863868 10.043901 1.558509 12 C 3.544986 2.429677 3.603195 10.341658 1.548958 13 C 4.650867 3.361911 4.202160 11.775640 1.536027 14 C 3.033660 5.406665 6.925842 10.124831 2.553498 15 C 1.296961 4.929696 6.485443 8.868651 2.546496 16 C 5.508608 4.201110 4.381881 12.881046 2.574649 17 C 5.474173 3.649789 4.515853 12.163739 2.547977 18 C 1.379111 6.024208 7.797113 6.865034 4.409205 19 C 6.841473 5.096202 4.853256 14.179850 3.864428 20 C 6.813719 4.639373 4.973804 13.520320 3.842252 21 C 6.043853 2.199907 1.323091 12.288173 3.533518 22 C 2.313861 6.500652 7.980016 7.767283 4.790543 23 C 7.379797 5.254219 5.111421 14.446208 4.328699 24 C 2.457585 6.733436 8.662258 5.389545 5.512616 25 C 6.438304 1.321959 1.355227 11.791829 4.084920 26 C 3.735698 7.968314 9.812784 4.831762 6.815843 27 C 2.839496 6.454645 8.557822 4.833002 5.541320 28 C 4.873157 8.813155 10.737607 3.509159 7.908015 29 C 4.222188 7.466613 9.599696 3.510363 6.834912 30 C 5.068686 8.590548 10.641469 2.595248 7.917379 31 C 6.469993 9.720527 11.787123 1.159870 9.238569 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956125 2.719298 4.199479 9.354057 2.163951 34 H 3.981882 3.304716 3.917247 10.983723 2.197568 35 H 2.805754 5.332638 7.109202 9.341768 2.828503 36 H 4.067417 5.511453 6.830741 11.087167 2.770796 37 H 3.275193 6.411636 7.883465 10.193547 3.500324 38 H 3.766399 1.995261 4.085613 9.642680 1.934789 39 H 5.244089 3.549112 4.836488 11.459463 2.711752 40 H 7.577361 5.917043 5.377188 15.022870 4.726189 41 H 7.553301 5.225397 5.579015 13.927129 4.711021 42 H 6.368408 3.227688 2.152230 12.883722 3.923951 43 H 3.356289 7.348496 8.726846 7.732313 5.806785 44 H 7.160893 2.101082 2.149990 11.991510 4.924089 45 H 4.091018 8.426165 10.123659 5.633804 7.124221 46 H 2.469224 5.640094 7.810099 5.651285 4.737359 47 H 5.836284 9.794288 11.659091 3.490958 8.896536 48 H 4.854567 7.550520 9.738349 3.492778 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494857 0.000000 16 C 3.169237 3.087474 1.393743 3.845172 4.491899 17 C 3.563908 3.640744 1.394828 3.624659 4.910496 18 C 3.672390 4.405035 5.888327 4.292732 2.217553 19 C 4.449007 4.387777 2.448857 4.867461 5.831145 20 C 4.741688 4.800296 2.438388 4.687048 6.166244 21 C 4.828882 2.528658 3.455460 6.032668 5.411099 22 C 3.915542 4.546474 6.180026 4.770696 2.436423 23 C 5.074822 5.075015 2.792774 5.196206 6.528079 24 C 4.939854 5.514875 7.018397 5.351134 3.585406 25 C 5.612362 3.474526 4.081991 6.530927 6.171123 26 C 6.159712 6.694647 8.324099 6.587930 4.722653 27 C 5.222590 5.699515 7.004523 5.437872 4.124353 28 C 7.352883 7.806930 9.420981 7.672608 5.972204 29 C 6.583860 6.969013 8.272493 6.705567 5.509121 30 C 7.536222 7.927375 9.399586 7.724845 6.301897 31 C 8.916899 9.250572 10.701077 9.038754 7.719118 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181558 2.622861 34 H 2.745296 1.089040 2.864447 4.224427 3.066528 35 H 2.166711 4.187894 3.544128 1.090488 2.753590 36 H 2.171135 4.245990 2.706853 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726466 38 H 3.223912 2.423015 2.715575 3.777947 3.753987 39 H 3.749004 3.882318 2.129819 3.624623 4.935216 40 H 5.163148 5.067390 3.424257 5.650340 6.474470 41 H 5.621926 5.709013 3.422469 5.387530 7.021653 42 H 4.986077 2.864566 3.751042 6.271506 5.564686 43 H 4.950588 5.417271 7.179490 5.814161 3.496140 44 H 6.467931 4.457618 4.880124 7.254464 7.021476 45 H 6.339205 6.913889 8.605727 6.862329 4.846743 46 H 4.577647 5.051774 6.142397 4.721011 3.722651 47 H 8.289026 8.733323 10.412797 8.629373 6.866490 48 H 7.050415 7.368169 8.507813 7.059134 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505462 4.151544 6.832443 4.226513 4.784614 22 C 6.653271 7.278619 1.367481 8.008328 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251500 9.140423 25 C 4.677908 4.178470 7.308239 5.290150 4.840818 26 C 9.121711 9.132130 2.510230 10.487123 10.499423 27 C 8.069262 7.525565 2.483457 9.376081 8.903928 28 C 10.310129 10.120151 3.780602 11.668333 11.500415 29 C 9.387513 8.690670 3.763105 10.676176 10.057468 30 C 10.430793 9.924650 4.269822 11.755860 11.302148 31 C 11.778247 11.143851 5.705176 13.088335 12.510934 32 H 2.753044 3.846049 4.310333 3.981414 4.815994 33 H 4.137737 4.473028 3.612478 5.461308 5.725210 34 H 2.924302 4.162975 4.688555 4.204470 5.161134 35 H 4.570982 3.833108 4.107391 5.593202 4.990929 36 H 3.385760 3.000764 5.355825 4.171964 3.851598 37 H 4.564677 4.627191 4.322444 5.532264 5.581770 38 H 3.997830 2.877103 4.909814 5.046630 4.191061 39 H 3.350238 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405913 4.636711 7.082439 4.054155 5.150433 43 H 7.570223 8.315717 2.212043 8.914953 9.572483 44 H 5.562481 4.717730 8.035618 6.057842 5.271270 45 H 9.260538 9.533793 2.740515 10.626429 10.873824 46 H 7.291211 6.553968 2.671807 8.555939 7.924043 47 H 11.250131 11.155543 4.655327 12.615959 12.533512 48 H 9.712339 8.761014 4.630357 10.947209 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881877 0.000000 23 C 4.794165 8.841906 0.000000 24 C 7.834499 2.538387 9.781427 0.000000 25 C 2.090525 7.713340 5.337664 8.010217 0.000000 26 C 8.959486 3.032857 11.088843 1.400356 9.212452 27 C 7.902167 3.763371 9.718286 1.400137 7.715938 28 C 9.988473 4.412960 12.186724 2.421563 10.029666 29 C 9.048580 4.946555 10.948254 2.421653 8.669385 30 C 10.029715 5.208999 12.124602 2.794299 9.784483 31 C 11.260937 6.620431 13.396127 4.229676 10.863983 32 H 4.832244 4.221900 4.843602 5.693701 5.970240 33 H 3.240220 3.838545 6.111541 4.607142 3.883934 34 H 2.645196 4.510081 5.149836 5.945710 4.135850 35 H 6.341669 4.878601 5.739972 4.914663 6.512265 36 H 6.020837 5.792183 4.341073 6.411272 6.495008 37 H 6.910531 4.658436 5.957325 5.393476 7.551779 38 H 3.706807 5.654397 5.090491 5.583100 3.187850 39 H 4.603503 7.258905 3.369686 7.386747 4.193930 40 H 4.714024 8.513580 2.161183 9.971233 6.017736 41 H 5.591645 9.418319 2.143918 9.810263 5.318386 42 H 1.080340 6.927792 4.875615 8.203928 3.149902 43 H 7.620448 1.079855 9.811898 2.943067 8.517490 44 H 3.134654 8.551723 5.900653 8.601808 1.080361 45 H 9.176121 2.746001 11.343089 2.161946 9.653868 46 H 7.212890 4.024202 8.803129 2.146125 6.907942 47 H 10.888742 5.076792 13.182736 3.404427 10.992093 48 H 9.315855 5.884827 11.089143 3.404744 8.698472 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146844 8.074012 7.525286 8.390099 33 H 5.748054 4.815031 6.820929 6.052662 6.952387 34 H 7.011992 6.349749 8.218280 7.659168 8.504229 35 H 6.209189 4.755833 7.159630 5.936212 7.043516 36 H 7.668930 6.417778 8.736833 7.655996 8.732629 37 H 6.493934 5.651904 7.607668 6.898548 7.785607 38 H 6.942342 5.169724 7.782321 6.244737 7.480568 39 H 8.779723 6.966948 9.660042 8.039441 9.332352 40 H 11.148910 10.203329 12.378835 11.530651 12.554984 41 H 11.191973 9.446561 12.120309 10.521567 11.816805 42 H 9.260667 8.437869 10.372082 9.642122 10.546208 43 H 2.930857 4.299480 4.259552 5.300445 5.284326 44 H 9.807597 8.157133 10.517441 8.991310 10.145419 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266285 3.314921 0.000000 34 H 9.868263 2.595272 1.778606 0.000000 35 H 8.292826 3.058508 4.276899 4.727827 0.000000 36 H 10.020032 2.493837 4.742107 4.532873 1.776047 37 H 9.104522 2.475473 4.896662 4.856702 1.774496 38 H 8.646917 4.034885 2.568279 3.478299 3.477091 39 H 10.482647 4.300051 4.508519 4.619380 3.513601 40 H 13.914139 4.513238 6.141341 4.679416 6.470447 41 H 12.962099 5.791033 6.572841 6.161509 5.545219 42 H 11.825815 4.755021 3.634095 2.541517 6.740123 43 H 6.624519 5.157610 4.669503 5.284449 5.936721 44 H 11.129575 6.907432 4.773923 5.187480 7.119737 45 H 4.583949 6.830190 6.005051 7.066046 6.642547 46 H 4.598456 5.585185 4.269265 5.814607 3.952148 47 H 2.675067 8.948878 7.736457 9.076908 8.160395 48 H 2.675714 8.056723 6.502825 8.162307 6.180751 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813244 0.000000 39 H 3.139672 4.681535 2.399558 0.000000 40 H 4.982746 6.188885 6.023454 4.948185 0.000000 41 H 4.513163 6.280408 4.739076 2.495003 4.297512 42 H 6.247169 7.042445 4.523541 5.259593 4.309757 43 H 6.831117 5.625389 6.642801 8.316918 9.352777 44 H 7.182427 8.308153 3.712042 4.569616 6.816128 45 H 7.950394 6.657822 7.495615 9.291911 11.200516 46 H 5.623790 5.094754 4.210713 5.939500 9.435437 47 H 9.705777 8.494695 8.828902 10.721143 13.289273 48 H 7.925034 7.345156 6.299350 8.004447 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047917 0.000000 43 H 10.461524 7.598363 0.000000 44 H 5.549833 4.165655 9.358833 0.000000 45 H 11.635811 9.355252 2.296787 10.330646 0.000000 46 H 8.422875 7.817729 4.765067 7.319356 4.294304 47 H 13.173605 11.225811 4.717123 11.489951 2.455645 48 H 10.456951 10.003129 6.316395 8.897145 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192567255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771237492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000494 -0.000003058 -0.000002044 2 9 0.000000301 -0.000001983 -0.000000450 3 9 -0.000000236 0.000001651 0.000000251 4 8 -0.000000226 0.000001423 0.000000539 5 7 0.000000168 -0.000000783 0.000002672 6 7 -0.000000028 -0.000000313 -0.000001445 7 7 -0.000000024 0.000000422 0.000003846 8 7 -0.000000008 -0.000000573 0.000004886 9 7 -0.000000180 0.000001787 -0.000000311 10 6 -0.000000094 0.000000164 0.000000152 11 6 0.000000042 -0.000000369 -0.000001537 12 6 0.000000131 -0.000001018 0.000001359 13 6 -0.000000077 0.000000550 0.000000114 14 6 -0.000000187 0.000001032 -0.000002644 15 6 0.000000081 -0.000001015 -0.000001569 16 6 0.000000063 -0.000000512 -0.000000183 17 6 -0.000000209 0.000002016 0.000000553 18 6 0.000000212 -0.000001390 -0.000001498 19 6 0.000000171 -0.000000190 0.000000025 20 6 -0.000000369 0.000002441 0.000000441 21 6 0.000000471 -0.000001634 0.000003552 22 6 0.000000395 -0.000002743 -0.000001742 23 6 -0.000000285 0.000001312 0.000000160 24 6 0.000000104 -0.000000630 -0.000001232 25 6 0.000000045 0.000000418 0.000004553 26 6 0.000000236 -0.000001635 -0.000001647 27 6 -0.000000115 0.000000956 -0.000000585 28 6 0.000000201 -0.000000882 -0.000001507 29 6 -0.000000155 0.000001531 -0.000000325 30 6 -0.000000056 0.000000615 -0.000000770 31 6 -0.000000476 0.000001119 -0.000000354 32 1 0.000000136 -0.000001188 -0.000001952 33 1 0.000000175 -0.000001296 0.000001393 34 1 0.000000372 -0.000002191 0.000000862 35 1 -0.000000311 0.000001884 -0.000002381 36 1 -0.000000250 0.000001509 -0.000002673 37 1 -0.000000145 0.000000617 -0.000003846 38 1 -0.000000238 0.000001528 0.000001571 39 1 -0.000000459 0.000002893 0.000000598 40 1 0.000000132 -0.000001066 -0.000000295 41 1 -0.000000549 0.000003590 0.000000666 42 1 0.000000436 -0.000002505 0.000003152 43 1 0.000000565 -0.000003756 -0.000001927 44 1 -0.000000152 0.000001415 0.000005594 45 1 0.000000377 -0.000002704 -0.000002184 46 1 -0.000000256 0.000001532 -0.000000299 47 1 0.000000196 -0.000001619 -0.000001731 48 1 -0.000000416 0.000002647 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005594 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000750 RMS 0.000000159 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= 3.32D-11 DEPred=-2.92D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.37564425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33532 0.66468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 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0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.113376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707141 2.595511 2 9 0 -3.549904 -0.986211 1.770208 3 9 0 -6.992733 -0.953911 -1.394674 4 8 0 -0.814904 0.232481 -1.269227 5 7 0 -2.113599 2.018084 0.699670 6 7 0 1.554231 -1.055082 0.250578 7 7 0 -1.845315 2.724885 -0.422807 8 7 0 -3.653248 3.571437 0.626087 9 7 0 8.627947 0.999025 -1.668073 10 6 0 -1.513029 -0.224056 -0.137173 11 6 0 -0.879503 -1.583705 0.285852 12 6 0 -1.361776 0.816093 1.000581 13 6 0 -2.998514 -0.432729 -0.467578 14 6 0 -0.817890 -2.562554 -0.891203 15 6 0 0.487905 -1.412399 0.896631 16 6 0 -3.943215 -0.798692 0.489569 17 6 0 -3.470734 -0.253398 -1.767729 18 6 0 2.656780 -0.986631 1.076197 19 6 0 -5.286718 -0.979847 0.211893 20 6 0 -4.810252 -0.424960 -2.099533 21 6 0 -3.197485 2.528927 1.301382 22 6 0 2.414569 -1.304212 2.384051 23 6 0 -5.696306 -0.785234 -1.097852 24 6 0 3.951398 -0.574440 0.500172 25 6 0 -2.795536 3.643934 -0.420677 26 6 0 5.149794 -0.724830 1.208852 27 6 0 3.986533 -0.017642 -0.784011 28 6 0 6.354428 -0.319838 0.656988 29 6 0 5.185960 0.388834 -1.347086 30 6 0 6.375610 0.240347 -0.625626 31 6 0 7.621254 0.659713 -1.202524 32 1 0 -1.532491 -2.000846 1.057454 33 1 0 -0.306849 1.078885 1.099822 34 1 0 -1.726876 0.428193 1.950445 35 1 0 -0.157115 -2.177658 -1.668633 36 1 0 -1.813187 -2.713643 -1.315804 37 1 0 -0.436483 -3.528706 -0.552631 38 1 0 -1.008390 1.180248 -1.368707 39 1 0 -2.756865 0.021723 -2.534268 40 1 0 -5.984100 -1.260554 0.990678 41 1 0 -5.164518 -0.283342 -3.113216 42 1 0 -3.605895 2.119127 2.213741 43 1 0 3.099175 -1.311077 3.219128 44 1 0 -2.864421 4.390461 -1.198580 45 1 0 5.150997 -1.172904 2.196289 46 1 0 3.059627 0.093945 -1.333911 47 1 0 7.278041 -0.440965 1.211331 48 1 0 5.205160 0.821682 -2.340814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751826 4.676601 0.000000 4 O 4.602042 4.266568 6.291966 0.000000 5 N 5.072408 3.497829 6.084815 2.958301 0.000000 6 N 2.560201 5.325994 8.704463 3.095226 4.806143 7 N 5.961626 4.635425 6.401092 2.826703 1.353329 8 N 7.156755 4.700196 5.976153 4.774624 2.188342 9 N 9.349086 12.808708 15.744662 9.482305 11.046516 10 C 3.851488 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113094 6.371216 2.391856 3.829768 12 C 3.662325 2.937435 6.370073 2.406594 1.449334 13 C 5.013321 2.370245 4.133392 2.419358 2.855175 14 C 3.921579 4.126968 6.400773 2.820484 5.019161 15 C 1.745602 4.153153 7.837107 3.015606 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365392 17 C 6.249056 3.613902 3.610313 2.745545 3.617942 18 C 2.534771 6.245364 9.960893 4.363466 5.650363 19 C 6.540176 2.333433 2.343548 4.864214 4.392516 20 C 7.397000 4.108330 2.353686 4.133333 4.590854 21 C 5.939786 3.563732 5.814016 4.190273 1.340830 22 C 1.715963 6.004404 10.143905 5.112471 5.863369 23 C 7.495017 3.587925 1.340626 4.989308 4.891366 24 C 3.982237 7.619191 11.113435 5.147769 6.598876 25 C 7.097432 5.177576 6.301215 4.034966 2.088925 26 C 4.707195 8.721708 12.420620 6.529544 7.780728 27 C 4.968483 8.016236 11.036023 4.832369 6.599780 28 C 6.081088 9.988949 13.518804 7.444103 8.784941 29 C 6.286965 9.376758 12.252583 6.003405 7.754175 30 C 6.760402 10.283982 13.443597 7.219264 8.774020 31 C 8.191661 11.676514 14.704059 8.447233 10.011538 32 H 2.776255 2.368007 6.076450 3.303956 4.076456 33 H 3.337257 3.902749 7.419961 2.566498 2.075226 34 H 3.340737 2.314401 6.389780 3.352056 2.059550 35 H 4.386968 4.975559 6.949696 2.530016 5.200090 36 H 4.788836 3.940010 5.470884 3.111010 5.151856 37 H 3.828913 4.642548 7.093873 3.847498 5.928563 38 H 5.213386 4.583190 6.353556 0.972417 2.490310 39 H 6.455404 4.491476 4.493675 2.327221 3.854556 40 H 6.946826 2.570651 2.607926 5.835830 5.080839 41 H 8.349681 5.191227 2.597195 4.752421 5.398404 42 H 5.817859 3.137352 5.825366 4.845630 2.128278 43 H 2.453020 6.812867 11.102313 6.152066 6.678623 44 H 8.044415 6.179983 6.756014 4.636196 3.129738 45 H 4.441314 8.713327 12.665432 7.041085 8.074443 46 H 4.896158 7.381612 10.107010 3.877547 5.882179 47 H 6.782586 10.856060 14.515832 8.491317 9.721709 48 H 7.107836 9.839722 12.362707 6.143015 8.014996 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687306 12.755714 0.000000 10 C 3.201411 2.981317 4.423672 10.328551 0.000000 11 C 2.490733 4.472017 5.863865 10.043901 1.558509 12 C 3.544981 2.429677 3.603195 10.341651 1.548958 13 C 4.650866 3.361903 4.202157 11.775640 1.536026 14 C 3.033660 5.406663 6.925840 10.124832 2.553498 15 C 1.296962 4.929701 6.485443 8.868650 2.546497 16 C 5.508608 4.201096 4.381865 12.881045 2.574649 17 C 5.474170 3.649791 4.515864 12.163741 2.547977 18 C 1.379111 6.024220 7.797118 6.865034 4.409206 19 C 6.841472 5.096188 4.853243 14.179849 3.864428 20 C 6.813716 4.639373 4.973816 13.520322 3.842252 21 C 6.043849 2.199907 1.323091 12.288170 3.533518 22 C 2.313861 6.500668 7.980025 7.767282 4.790546 23 C 7.379794 5.254212 5.111421 14.446210 4.328699 24 C 2.457585 6.733447 8.662262 5.389545 5.512616 25 C 6.438308 1.321959 1.355227 11.791841 4.084917 26 C 3.735697 7.968337 9.812802 4.831762 6.815846 27 C 2.839498 6.454640 8.557810 4.833002 5.541316 28 C 4.873155 8.813176 10.737623 3.509159 7.908017 29 C 4.222189 7.466609 9.599686 3.510363 6.834908 30 C 5.068685 8.590558 10.641473 2.595248 7.917378 31 C 6.469993 9.720537 11.787127 1.159870 9.238568 32 H 3.327667 4.962011 5.977794 10.939023 2.141143 33 H 2.956120 2.719300 4.199480 9.354047 2.163951 34 H 3.981873 3.304716 3.917246 10.983710 2.197569 35 H 2.805754 5.332637 7.109203 9.341769 2.828503 36 H 4.067417 5.511448 6.830739 11.087167 2.770796 37 H 3.275195 6.411635 7.883463 10.193549 3.500324 38 H 3.766405 1.995263 4.085617 9.642690 1.934788 39 H 5.244085 3.549123 4.836508 11.459466 2.711752 40 H 7.577361 5.917026 5.377167 15.022869 4.726189 41 H 7.553296 5.225402 5.579035 13.927132 4.711021 42 H 6.368399 3.227688 2.152230 12.883712 3.923952 43 H 3.356289 7.348515 8.726857 7.732310 5.806789 44 H 7.160900 2.101082 2.149991 11.991530 4.924085 45 H 4.091015 8.426198 10.123687 5.633804 7.124226 46 H 2.469228 5.640072 7.810073 5.651285 4.737350 47 H 5.836283 9.794317 11.659116 3.490957 8.896540 48 H 4.854569 7.550506 9.738329 3.492779 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532123 3.910231 3.077455 0.000000 15 C 1.507383 2.897982 3.869875 2.494857 0.000000 16 C 3.169239 3.087473 1.393743 3.845178 4.491899 17 C 3.563901 3.640749 1.394828 3.624649 4.910492 18 C 3.672389 4.405034 5.888327 4.292730 2.217553 19 C 4.449006 4.387778 2.448857 4.867464 5.831144 20 C 4.741681 4.800302 2.438388 4.687038 6.166240 21 C 4.828880 2.528658 3.455461 6.032667 5.411097 22 C 3.915542 4.546478 6.180027 4.770693 2.436423 23 C 5.074818 5.075019 2.792775 5.196202 6.528075 24 C 4.939854 5.514871 7.018396 5.351133 3.585406 25 C 5.612360 3.474526 4.081983 6.530924 6.171126 26 C 6.159710 6.694652 8.324101 6.587922 4.722652 27 C 5.222592 5.699499 7.004520 5.437881 4.124354 28 C 7.352881 7.806933 9.420982 7.672601 5.972203 29 C 6.583862 6.968998 8.272490 6.705574 5.509122 30 C 7.536221 7.927369 9.399585 7.724845 6.301897 31 C 8.916898 9.250566 10.701077 9.038755 7.719117 32 H 1.093512 2.822679 2.633237 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181558 2.622864 34 H 2.745295 1.089039 2.864452 4.224427 3.066522 35 H 2.166711 4.187893 3.544129 1.090488 2.753589 36 H 2.171135 4.245992 2.706854 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726464 38 H 3.223913 2.423018 2.715570 3.777944 3.753995 39 H 3.748995 3.882325 2.129819 3.624607 4.935211 40 H 5.163150 5.067390 3.424257 5.650346 6.474470 41 H 5.621918 5.709021 3.422468 5.387515 7.021647 42 H 4.986074 2.864564 3.751047 6.271506 5.564680 43 H 4.950588 5.417277 7.179492 5.814157 3.496140 44 H 6.467929 4.457618 4.880113 7.254460 7.021480 45 H 6.339200 6.913902 8.605729 6.862314 4.846740 46 H 4.577651 5.051748 6.142393 4.721029 3.722652 47 H 8.289023 8.733330 10.412799 8.629363 6.866489 48 H 7.050418 7.368148 8.507809 7.059147 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794997 0.000000 19 C 1.383807 2.782882 7.990384 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505453 4.151559 6.832443 4.226508 4.784630 22 C 6.653272 7.278618 1.367481 8.008327 8.548313 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251499 9.140422 25 C 4.677889 4.178474 7.308250 5.290131 4.840820 26 C 9.121712 9.132130 2.510230 10.487123 10.499422 27 C 8.069259 7.525564 2.483456 9.376078 8.903928 28 C 10.310129 10.120152 3.780601 11.668333 11.500415 29 C 9.387510 8.690670 3.763104 10.676173 10.057469 30 C 10.430791 9.924650 4.269821 11.755859 11.302148 31 C 11.778246 11.143852 5.705175 13.088334 12.510935 32 H 2.753045 3.846040 4.310334 3.981411 4.815984 33 H 4.137737 4.473031 3.612480 5.461309 5.725213 34 H 2.924305 4.162983 4.688547 4.204475 5.161143 35 H 4.570988 3.833101 4.107389 5.593206 4.990923 36 H 3.385768 3.000750 5.355824 4.171969 3.851584 37 H 4.564682 4.627179 4.322441 5.532266 5.581757 38 H 3.997823 2.877099 4.909826 5.046623 4.191056 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645644 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405910 4.636729 7.082432 4.054158 5.150455 43 H 7.570224 8.315717 2.212043 8.914953 9.572482 44 H 5.562460 4.717730 8.035633 6.057819 5.271267 45 H 9.260541 9.533792 2.740515 10.626429 10.873822 46 H 7.291205 6.553966 2.671806 8.555935 7.924042 47 H 11.250133 11.155544 4.655327 12.615960 12.533512 48 H 9.712335 8.761014 4.630357 10.947207 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794172 8.841905 0.000000 24 C 7.834497 2.538386 9.781426 0.000000 25 C 2.090525 7.713355 5.337655 8.010228 0.000000 26 C 8.959496 3.032858 11.088842 1.400356 9.212477 27 C 7.902151 3.763369 9.718285 1.400137 7.715932 28 C 9.988481 4.412961 12.186724 2.421563 10.029691 29 C 9.048565 4.946553 10.948254 2.421653 8.669382 30 C 10.029711 5.208998 12.124602 2.794299 9.784494 31 C 11.260934 6.620430 13.396128 4.229676 10.863995 32 H 4.832240 4.221900 4.843595 5.693701 5.970234 33 H 3.240220 3.838556 6.111543 4.607138 3.883936 34 H 2.645195 4.510079 5.149844 5.945701 4.135849 35 H 6.341670 4.878598 5.739971 4.914662 6.512265 36 H 6.020837 5.792180 4.341069 6.411271 6.495002 37 H 6.910529 4.658430 5.957319 5.393475 7.551775 38 H 3.706811 5.654413 5.090485 5.583111 3.187853 39 H 4.603523 7.258904 3.369686 7.386746 4.193945 40 H 4.714014 8.513580 2.161183 9.971232 6.017713 41 H 5.591667 9.418316 2.143918 9.810261 5.318396 42 H 1.080340 6.927788 4.875631 8.203920 3.149902 43 H 7.620454 1.079855 9.811897 2.943066 8.517508 44 H 3.134654 8.551741 5.900639 8.601824 1.080361 45 H 9.176141 2.746003 11.343088 2.161946 9.653902 46 H 7.212861 4.024199 8.803127 2.146125 6.907920 47 H 10.888757 5.076793 13.182736 3.404427 10.992125 48 H 9.315832 5.884825 11.089143 3.404744 8.698458 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074011 7.525288 8.390099 33 H 5.748063 4.815010 6.820933 6.052642 6.952379 34 H 7.011991 6.349729 8.218276 7.659149 8.504217 35 H 6.209180 4.755843 7.159623 5.936221 7.043516 36 H 7.668922 6.417786 8.736827 7.656004 8.732629 37 H 6.493922 5.651918 7.607659 6.898560 7.785608 38 H 6.942360 5.169726 7.782338 6.244739 7.480578 39 H 8.779723 6.966948 9.660043 8.039442 9.332353 40 H 11.148910 10.203327 12.378836 11.530649 12.554983 41 H 11.191971 9.446561 12.120308 10.521569 11.816806 42 H 9.260669 8.437847 10.372081 9.642102 10.546197 43 H 2.930859 4.299477 4.259553 5.300442 5.284324 44 H 9.807628 8.157132 10.517472 8.991313 10.145437 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266276 3.314926 0.000000 34 H 9.868250 2.595274 1.778606 0.000000 35 H 8.292826 3.058508 4.276895 4.727825 0.000000 36 H 10.020032 2.493838 4.742107 4.532876 1.776047 37 H 9.104523 2.475473 4.896662 4.856702 1.774496 38 H 8.646926 4.034885 2.568282 3.478302 3.477089 39 H 10.482649 4.300040 4.508523 4.619388 3.513587 40 H 13.914138 4.513238 6.141341 4.679420 6.470454 41 H 12.962101 5.791021 6.572846 6.161519 5.545208 42 H 11.825805 4.755016 3.634093 2.541515 6.740124 43 H 6.624517 5.157611 4.669516 5.284448 5.936717 44 H 11.129595 6.907426 4.773926 5.187479 7.119736 45 H 4.583949 6.830186 6.005070 7.066052 6.642530 46 H 4.598456 5.585188 4.269230 5.814579 3.952170 47 H 2.675067 8.948877 7.736468 9.076908 8.160383 48 H 2.675715 8.056726 6.502797 8.162283 6.180766 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976541 4.813242 0.000000 39 H 3.139651 4.681518 2.399557 0.000000 40 H 4.982755 6.188892 6.023446 4.948185 0.000000 41 H 4.513144 6.280390 4.739072 2.495003 4.297512 42 H 6.247172 7.042443 4.523546 5.259615 4.309754 43 H 6.831113 5.625382 6.642818 8.316919 9.352777 44 H 7.182418 8.308149 3.712043 4.569628 6.816100 45 H 7.950380 6.657799 7.495637 9.291910 11.200517 46 H 5.623806 5.094780 4.210704 5.939499 9.435433 47 H 9.705767 8.494680 8.828923 10.721144 13.289275 48 H 7.925047 7.345176 6.299346 8.004449 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047944 0.000000 43 H 10.461522 7.598360 0.000000 44 H 5.549838 4.165655 9.358855 0.000000 45 H 11.635807 9.355262 2.296794 10.330687 0.000000 46 H 8.422876 7.817697 4.765062 7.319338 4.294304 47 H 13.173603 11.225818 4.717125 11.489991 2.455646 48 H 10.456955 10.003101 6.316391 8.897135 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193686545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772356603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000002934 -0.000001993 2 9 0.000000297 -0.000002051 -0.000000415 3 9 -0.000000347 0.000001702 0.000000213 4 8 -0.000000227 0.000001425 0.000000445 5 7 0.000000142 -0.000000842 0.000002862 6 7 -0.000000047 -0.000000460 -0.000001268 7 7 0.000000039 0.000000523 0.000003512 8 7 0.000000170 -0.000000668 0.000004714 9 7 -0.000000343 0.000001726 -0.000000259 10 6 0.000000002 0.000000124 0.000000214 11 6 0.000000081 -0.000000338 -0.000001487 12 6 0.000000214 -0.000001193 0.000001152 13 6 -0.000000107 0.000000490 0.000000202 14 6 -0.000000188 0.000000991 -0.000002666 15 6 0.000000213 -0.000001079 -0.000001714 16 6 0.000000173 -0.000000550 -0.000000119 17 6 -0.000000407 0.000002103 0.000000334 18 6 0.000000220 -0.000001197 -0.000001535 19 6 -0.000000121 -0.000000231 -0.000000234 20 6 -0.000000385 0.000002490 0.000000477 21 6 0.000000242 -0.000001518 0.000003432 22 6 0.000000439 -0.000002788 -0.000001808 23 6 -0.000000021 0.000001272 0.000000350 24 6 0.000000061 -0.000000686 -0.000001290 25 6 -0.000000030 0.000000571 0.000004930 26 6 0.000000167 -0.000001386 -0.000001639 27 6 -0.000000154 0.000000705 -0.000000588 28 6 0.000000088 -0.000000871 -0.000001273 29 6 -0.000000283 0.000001374 -0.000000400 30 6 -0.000000172 0.000000555 -0.000000702 31 6 0.000000042 0.000001325 -0.000000579 32 1 0.000000185 -0.000001231 -0.000001908 33 1 0.000000197 -0.000001282 0.000001390 34 1 0.000000346 -0.000002233 0.000000894 35 1 -0.000000325 0.000001875 -0.000002347 36 1 -0.000000277 0.000001497 -0.000002676 37 1 -0.000000142 0.000000608 -0.000003856 38 1 -0.000000173 0.000001594 0.000001659 39 1 -0.000000416 0.000002970 0.000000647 40 1 0.000000204 -0.000001104 -0.000000275 41 1 -0.000000560 0.000003656 0.000000713 42 1 0.000000366 -0.000002522 0.000003171 43 1 0.000000568 -0.000003731 -0.000001914 44 1 -0.000000112 0.000001399 0.000005651 45 1 0.000000375 -0.000002553 -0.000002106 46 1 -0.000000197 0.000001405 -0.000000339 47 1 0.000000223 -0.000001459 -0.000001663 48 1 -0.000000371 0.000002526 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000132 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= 2.86D-11 DEPred=-6.11D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.42366625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63623 0.36377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 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0.00002 -0.75445 D7 1.35948 -0.00000 0.00000 0.00002 0.00002 1.35950 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 -0.00000 -0.00001 -0.00001 -1.02913 D11 1.05639 -0.00000 -0.00000 -0.00001 -0.00001 1.05638 D12 3.12032 -0.00000 -0.00000 -0.00001 -0.00001 3.12031 D13 1.97102 -0.00000 -0.00000 -0.00001 -0.00001 1.97101 D14 -2.22665 -0.00000 -0.00000 -0.00001 -0.00001 -2.22666 D15 -0.16273 -0.00000 -0.00000 -0.00001 -0.00001 -0.16274 D16 -0.01651 -0.00000 -0.00000 -0.00000 -0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 -0.00000 -0.00000 -0.00000 -0.00000 -3.02845 D19 0.11916 -0.00000 -0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12648 -0.00000 -0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 -0.00000 -0.00000 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-0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 -0.00000 0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 0.00000 0.00000 0.00402 D89 -2.92758 -0.00000 -0.00001 0.00000 -0.00000 -2.92759 D90 0.21569 -0.00000 -0.00001 0.00000 -0.00000 0.21569 D91 0.22894 -0.00000 -0.00001 0.00000 -0.00000 0.22894 D92 -2.91097 -0.00000 -0.00001 0.00000 -0.00000 -2.91097 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 -0.00000 -0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.941290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707127 2.595520 2 9 0 -3.549904 -0.986269 1.770198 3 9 0 -6.992736 -0.953896 -1.394681 4 8 0 -0.814902 0.232476 -1.269215 5 7 0 -2.113601 2.018078 0.699672 6 7 0 1.554231 -1.055088 0.250581 7 7 0 -1.845285 2.724887 -0.422794 8 7 0 -3.653238 3.571441 0.626063 9 7 0 8.627941 0.999026 -1.668089 10 6 0 -1.513031 -0.224064 -0.137166 11 6 0 -0.879503 -1.583713 0.285861 12 6 0 -1.361789 0.816082 1.000591 13 6 0 -2.998515 -0.432737 -0.467576 14 6 0 -0.817891 -2.562562 -0.891194 15 6 0 0.487906 -1.412401 0.896637 16 6 0 -3.943215 -0.798723 0.489563 17 6 0 -3.470737 -0.253374 -1.767723 18 6 0 2.656780 -0.986627 1.076199 19 6 0 -5.286719 -0.979872 0.211884 20 6 0 -4.810255 -0.424927 -2.099529 21 6 0 -3.197498 2.528923 1.301361 22 6 0 2.414570 -1.304196 2.384055 23 6 0 -5.696308 -0.785227 -1.097856 24 6 0 3.951397 -0.574438 0.500170 25 6 0 -2.795500 3.643943 -0.420679 26 6 0 5.149793 -0.724814 1.208852 27 6 0 3.986531 -0.017654 -0.784019 28 6 0 6.354426 -0.319824 0.656984 29 6 0 5.185956 0.388821 -1.347098 30 6 0 6.375607 0.240348 -0.625635 31 6 0 7.621249 0.659714 -1.202537 32 1 0 -1.532488 -2.000854 1.057464 33 1 0 -0.306862 1.078870 1.099849 34 1 0 -1.726905 0.428182 1.950449 35 1 0 -0.157119 -2.177665 -1.668626 36 1 0 -1.813189 -2.713654 -1.315792 37 1 0 -0.436480 -3.528713 -0.552622 38 1 0 -1.008371 1.180247 -1.368685 39 1 0 -2.756868 0.021768 -2.534255 40 1 0 -5.984099 -1.260598 0.990663 41 1 0 -5.164523 -0.283283 -3.113207 42 1 0 -3.605934 2.119119 2.213707 43 1 0 3.099176 -1.311052 3.219133 44 1 0 -2.864361 4.390476 -1.198578 45 1 0 5.150997 -1.172877 2.196295 46 1 0 3.059625 0.093923 -1.333921 47 1 0 7.278039 -0.440940 1.211329 48 1 0 5.205155 0.821660 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602031 4.266569 6.291967 0.000000 5 N 5.072398 3.497870 6.084809 2.958295 0.000000 6 N 2.560200 5.325990 8.704468 3.095221 4.806144 7 N 5.961602 4.635474 6.401113 2.826700 1.353329 8 N 7.156752 4.700260 5.976146 4.774613 2.188342 9 N 9.349087 12.808713 15.744656 9.482298 11.046514 10 C 3.851482 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113075 6.371225 2.391856 3.829770 12 C 3.662315 2.937450 6.370064 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855177 14 C 3.921584 4.126937 6.400782 2.820486 5.019162 15 C 1.745602 4.153145 7.837115 3.015600 4.309852 16 C 5.232675 1.352736 3.588040 3.734035 3.365413 17 C 6.249063 3.613902 3.610313 2.745546 3.617921 18 C 2.534771 6.245364 9.960897 4.363457 5.650359 19 C 6.540180 2.333433 2.343549 4.864215 4.392530 20 C 7.397009 4.108330 2.353686 4.133334 4.590833 21 C 5.939789 3.563786 5.813991 4.190262 1.340830 22 C 1.715963 6.004403 10.143913 5.112459 5.863360 23 C 7.495025 3.587924 1.340627 4.989309 4.891361 24 C 3.982237 7.619192 11.113437 5.147760 6.598874 25 C 7.097414 5.177637 6.301236 4.034958 2.088925 26 C 4.707195 8.721709 12.420623 6.529534 7.780721 27 C 4.968483 8.016239 11.036020 4.832363 6.599784 28 C 6.081089 9.988951 13.518805 7.444094 8.784935 29 C 6.286965 9.376762 12.252579 6.003399 7.754178 30 C 6.760403 10.283986 13.443594 7.219257 8.774019 31 C 8.191662 11.676519 14.704054 8.447226 10.011536 32 H 2.776255 2.367983 6.076467 3.303957 4.076460 33 H 3.337229 3.902754 7.419955 2.566506 2.075225 34 H 3.340744 2.314409 6.389758 3.352057 2.059551 35 H 4.386973 4.975533 6.949698 2.530017 5.200088 36 H 4.788839 3.939971 5.470894 3.111017 5.151857 37 H 3.828922 4.642513 7.093887 3.847499 5.928564 38 H 5.213361 4.583205 6.353571 0.972417 2.490300 39 H 6.455411 4.491476 4.493675 2.327221 3.854520 40 H 6.946828 2.570649 2.607927 5.835831 5.080862 41 H 8.349693 5.191227 2.597194 4.752422 5.398373 42 H 5.817877 3.137400 5.825317 4.845620 2.128279 43 H 2.453021 6.812868 11.102321 6.152053 6.678611 44 H 8.044392 6.180048 6.756052 4.636188 3.129739 45 H 4.441315 8.713327 12.665438 7.041074 8.074433 46 H 4.896158 7.381615 10.107006 3.877543 5.882188 47 H 6.782587 10.856062 14.515834 8.491307 9.721701 48 H 7.107836 9.839727 12.362699 6.143011 8.015002 6 7 8 9 10 6 N 0.000000 7 N 5.128192 0.000000 8 N 6.975923 2.255094 0.000000 9 N 7.611705 10.687274 12.755697 0.000000 10 C 3.201413 2.981323 4.423672 10.328552 0.000000 11 C 2.490733 4.472019 5.863869 10.043901 1.558510 12 C 3.544992 2.429676 3.603195 10.341664 1.548957 13 C 4.650867 3.361924 4.202161 11.775638 1.536027 14 C 3.033659 5.406667 6.925840 10.124831 2.553497 15 C 1.296961 4.929689 6.485444 8.868650 2.546496 16 C 5.508607 4.201134 4.381901 12.881045 2.574649 17 C 5.474176 3.649790 4.515831 12.163735 2.547977 18 C 1.379111 6.024193 7.797111 6.865034 4.409204 19 C 6.841473 5.096226 4.853273 14.179848 3.864428 20 C 6.813722 4.639377 4.973781 13.520314 3.842253 21 C 6.043857 2.199907 1.323092 12.288174 3.533515 22 C 2.313861 6.500637 7.980018 7.767283 4.790542 23 C 7.379798 5.254234 5.111417 14.446204 4.328699 24 C 2.457585 6.733418 8.662253 5.389546 5.512615 25 C 6.438295 1.321959 1.355227 11.791803 4.084922 26 C 3.735697 7.968301 9.812789 4.831762 6.815845 27 C 2.839498 6.454618 8.557804 4.833002 5.541318 28 C 4.873156 8.813140 10.737609 3.509160 7.908016 29 C 4.222189 7.466585 9.599677 3.510362 6.834910 30 C 5.068686 8.590526 10.641460 2.595248 7.917379 31 C 6.469993 9.720505 11.787112 1.159870 9.238569 32 H 3.327667 4.962019 5.977806 10.939023 2.141145 33 H 2.956130 2.719294 4.199479 9.354066 2.163952 34 H 3.981896 3.304716 3.917249 10.983739 2.197568 35 H 2.805754 5.332637 7.109196 9.341769 2.828502 36 H 4.067417 5.511461 6.830740 11.087168 2.770796 37 H 3.275192 6.411637 7.883465 10.193547 3.500324 38 H 3.766387 1.995256 4.085603 9.642665 1.934790 39 H 5.244092 3.549099 4.836452 11.459457 2.711752 40 H 7.577360 5.917071 5.377216 15.022869 4.726188 41 H 7.553304 5.225394 5.578980 13.927122 4.711021 42 H 6.368419 3.227689 2.152229 12.883735 3.923947 43 H 3.356289 7.348478 8.726847 7.732312 5.806784 44 H 7.160879 2.101082 2.149990 11.991471 4.924091 45 H 4.091015 8.426159 10.123673 5.633805 7.124223 46 H 2.469228 5.640059 7.810071 5.651285 4.737354 47 H 5.836283 9.794278 11.659099 3.490958 8.896538 48 H 4.854569 7.550486 9.738321 3.492778 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169233 3.087476 1.393743 3.845162 4.491898 17 C 3.563916 3.640736 1.394828 3.624672 4.910500 18 C 3.672390 4.405040 5.888327 4.292732 2.217553 19 C 4.449005 4.387777 2.448857 4.867454 5.831146 20 C 4.741696 4.800288 2.438388 4.687060 6.166249 21 C 4.828883 2.528659 3.455454 6.032665 5.411104 22 C 3.915542 4.546476 6.180027 4.770697 2.436423 23 C 5.074826 5.075010 2.792774 5.196208 6.528082 24 C 4.939854 5.514880 7.018396 5.351134 3.585406 25 C 5.612363 3.474526 4.082001 6.530928 6.171118 26 C 6.159710 6.694657 8.324100 6.587925 4.722652 27 C 5.222592 5.699515 7.004519 5.437877 4.124354 28 C 7.352882 7.806940 9.420981 7.672604 5.972203 29 C 6.583862 6.969014 8.272489 6.705571 5.509121 30 C 7.536222 7.927381 9.399584 7.724845 6.301897 31 C 8.916899 9.250578 10.701075 9.038755 7.719118 32 H 1.093512 2.822676 2.633244 2.150217 2.110482 33 H 2.842506 1.091687 3.462192 4.181559 2.622858 34 H 2.745299 1.089040 2.864440 4.224428 3.066538 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245989 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726466 38 H 3.223911 2.423012 2.715582 3.777949 3.753978 39 H 3.749016 3.882308 2.129819 3.624644 4.935222 40 H 5.163144 5.067391 3.424256 5.650328 6.474469 41 H 5.621937 5.709004 3.422469 5.387547 7.021660 42 H 4.986079 2.864567 3.751028 6.271502 5.564696 43 H 4.950588 5.417273 7.179492 5.814162 3.496140 44 H 6.467933 4.457618 4.880138 7.254465 7.021468 45 H 6.339202 6.913903 8.605729 6.862320 4.846742 46 H 4.577650 5.051768 6.142392 4.721022 3.722652 47 H 8.289024 8.733336 10.412798 8.629367 6.866489 48 H 7.050417 7.368166 8.507808 7.059142 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.795000 0.000000 19 C 1.383808 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505472 4.151519 6.832449 4.226517 4.784586 22 C 6.653273 7.278622 1.367481 8.008331 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897804 7.767528 1.475717 9.251501 9.140423 25 C 4.677934 4.178462 7.308227 5.290177 4.840813 26 C 9.121712 9.132130 2.510230 10.487125 10.499423 27 C 8.069259 7.525562 2.483456 9.376078 8.903925 28 C 10.310130 10.120150 3.780602 11.668334 11.500414 29 C 9.387510 8.690666 3.763104 10.676173 10.057464 30 C 10.430792 9.924647 4.269822 11.755859 11.302144 31 C 11.778246 11.143847 5.705176 13.088334 12.510929 32 H 2.753042 3.846060 4.310333 3.981415 4.816006 33 H 4.137737 4.473025 3.612480 5.461308 5.725206 34 H 2.924297 4.162964 4.688571 4.204462 5.161120 35 H 4.570972 3.833116 4.107392 5.593194 4.990936 36 H 3.385746 3.000781 5.355825 4.171954 3.851613 37 H 4.564667 4.627206 4.322444 5.532258 5.581784 38 H 3.997839 2.877107 4.909800 5.046640 4.191067 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405912 4.636679 7.082455 4.054144 5.150395 43 H 7.570225 8.315719 2.212043 8.914957 9.572486 44 H 5.562511 4.717729 8.035599 6.057876 5.271274 45 H 9.260541 9.533794 2.740515 10.626432 10.873826 46 H 7.291206 6.553963 2.671807 8.555934 7.924038 47 H 11.250134 11.155543 4.655327 12.615962 12.533511 48 H 9.712335 8.761008 4.630357 10.947205 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834504 2.538387 9.781427 0.000000 25 C 2.090525 7.713329 5.337677 8.010200 0.000000 26 C 8.959500 3.032859 11.088844 1.400356 9.212442 27 C 7.902160 3.763369 9.718283 1.400137 7.715909 28 C 9.988485 4.412961 12.186724 2.421563 10.029653 29 C 9.048573 4.946553 10.948250 2.421653 8.669354 30 C 10.029717 5.208998 12.124600 2.794299 9.784460 31 C 11.260939 6.620430 13.396124 4.229676 10.863958 32 H 4.832248 4.221900 4.843610 5.693701 5.970246 33 H 3.240222 3.838539 6.111538 4.607147 3.883931 34 H 2.645198 4.510096 5.149823 5.945727 4.135851 35 H 6.341663 4.878603 5.739971 4.914664 6.512261 36 H 6.020831 5.792183 4.341076 6.411272 6.495013 37 H 6.910530 4.658437 5.957330 5.393475 7.551779 38 H 3.706797 5.654383 5.090500 5.583084 3.187843 39 H 4.603469 7.258907 3.369686 7.386746 4.193906 40 H 4.714038 8.513583 2.161184 9.971233 6.017772 41 H 5.591609 9.418323 2.143918 9.810263 5.318371 42 H 1.080340 6.927812 4.875586 8.203944 3.149902 43 H 7.620457 1.079855 9.811902 2.943067 8.517477 44 H 3.134654 8.551706 5.900675 8.601783 1.080361 45 H 9.176143 2.746003 11.343092 2.161946 9.653866 46 H 7.212872 4.024199 8.803124 2.146125 6.907904 47 H 10.888759 5.076793 13.182737 3.404427 10.992084 48 H 9.315840 5.884825 11.089137 3.404744 8.698433 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525288 8.390099 33 H 5.748064 4.815033 6.820940 6.052666 6.952395 34 H 7.012014 6.349759 8.218301 7.659178 8.504245 35 H 6.209185 4.755840 7.159627 5.936218 7.043517 36 H 7.668926 6.417783 8.736830 7.656001 8.732629 37 H 6.493927 5.651911 7.607661 6.898554 7.785607 38 H 6.942330 5.169704 7.782308 6.244718 7.480552 39 H 8.779722 6.966944 9.660040 8.039436 9.332347 40 H 11.148912 10.203327 12.378837 11.530648 12.554983 41 H 11.191973 9.446558 12.120307 10.521562 11.816801 42 H 9.260694 8.437872 10.372106 9.642126 10.546222 43 H 2.930859 4.299477 4.259553 5.300442 5.284324 44 H 9.807578 8.157094 10.517417 8.991268 10.145385 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266294 3.314914 0.000000 34 H 9.868279 2.595272 1.778606 0.000000 35 H 8.292827 3.058508 4.276903 4.727829 0.000000 36 H 10.020033 2.493837 4.742107 4.532869 1.776047 37 H 9.104521 2.475473 4.896661 4.856705 1.774496 38 H 8.646902 4.034886 2.568278 3.478296 3.477092 39 H 10.482641 4.300064 4.508515 4.619368 3.513618 40 H 13.914138 4.513235 6.141340 4.679409 6.470435 41 H 12.962094 5.791048 6.572836 6.161494 5.545231 42 H 11.825829 4.755025 3.634099 2.541520 6.740118 43 H 6.624518 5.157611 4.669496 5.284464 5.936722 44 H 11.129539 6.907439 4.773919 5.187480 7.119732 45 H 4.583949 6.830187 6.005063 7.066072 6.642538 46 H 4.598456 5.585187 4.269261 5.814610 3.952162 47 H 2.675067 8.948877 7.736471 9.076932 8.160389 48 H 2.675714 8.056725 6.502827 8.162313 6.180760 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813244 0.000000 39 H 3.139700 4.681558 2.399556 0.000000 40 H 4.982730 6.188874 6.023464 4.948185 0.000000 41 H 4.513186 6.280430 4.739079 2.495003 4.297512 42 H 6.247159 7.042445 4.523533 5.259557 4.309756 43 H 6.831118 5.625391 6.642785 8.316919 9.352781 44 H 7.182435 8.308154 3.712036 4.569595 6.816171 45 H 7.950386 6.657808 7.495605 9.291911 11.200519 46 H 5.623800 5.094769 4.210689 5.939495 9.435432 47 H 9.705771 8.494685 8.828891 10.721141 13.289276 48 H 7.925042 7.345167 6.299330 8.004440 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047872 0.000000 43 H 10.461528 7.598385 0.000000 44 H 5.549826 4.165655 9.358813 0.000000 45 H 11.635813 9.355286 2.296794 10.330635 0.000000 46 H 8.422871 7.817721 4.765063 7.319310 4.294303 47 H 13.173603 11.225842 4.717125 11.489932 2.455645 48 H 10.456944 10.003124 6.316391 8.897094 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192067213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770737564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000538 -0.000003044 -0.000001940 2 9 0.000000323 -0.000002004 -0.000000414 3 9 -0.000000069 0.000001642 0.000000302 4 8 -0.000000227 0.000001413 0.000000650 5 7 0.000000248 -0.000000891 0.000002664 6 7 0.000000147 -0.000000250 -0.000001526 7 7 -0.000000048 0.000000507 0.000003718 8 7 0.000000098 -0.000000731 0.000004967 9 7 -0.000000208 0.000001771 -0.000000287 10 6 -0.000000046 0.000000156 -0.000000071 11 6 -0.000000016 -0.000000394 -0.000001632 12 6 0.000000148 -0.000001038 0.000001493 13 6 0.000000012 0.000000600 0.000000052 14 6 -0.000000189 0.000001028 -0.000002678 15 6 0.000000050 -0.000001052 -0.000001450 16 6 -0.000000134 -0.000000538 -0.000000128 17 6 -0.000000164 0.000001991 0.000000582 18 6 0.000000131 -0.000001441 -0.000001496 19 6 0.000000366 -0.000000186 0.000000165 20 6 -0.000000379 0.000002437 0.000000462 21 6 0.000000241 -0.000001376 0.000003611 22 6 0.000000349 -0.000002731 -0.000001805 23 6 -0.000000529 0.000001366 -0.000000021 24 6 0.000000113 -0.000000589 -0.000001186 25 6 0.000000022 0.000000474 0.000004541 26 6 0.000000228 -0.000001578 -0.000001595 27 6 -0.000000092 0.000000879 -0.000000647 28 6 0.000000176 -0.000000863 -0.000001348 29 6 -0.000000275 0.000001464 -0.000000441 30 6 -0.000000120 0.000000608 -0.000000755 31 6 -0.000000321 0.000001168 -0.000000426 32 1 0.000000116 -0.000001152 -0.000001944 33 1 0.000000211 -0.000001278 0.000001396 34 1 0.000000371 -0.000002223 0.000000894 35 1 -0.000000311 0.000001892 -0.000002384 36 1 -0.000000252 0.000001509 -0.000002685 37 1 -0.000000148 0.000000619 -0.000003845 38 1 -0.000000274 0.000001490 0.000001590 39 1 -0.000000487 0.000002866 0.000000552 40 1 0.000000091 -0.000001061 -0.000000320 41 1 -0.000000533 0.000003587 0.000000654 42 1 0.000000504 -0.000002535 0.000003120 43 1 0.000000534 -0.000003765 -0.000001947 44 1 -0.000000145 0.000001387 0.000005604 45 1 0.000000372 -0.000002620 -0.000002167 46 1 -0.000000238 0.000001452 -0.000000334 47 1 0.000000208 -0.000001533 -0.000001685 48 1 -0.000000394 0.000002568 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005604 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000055 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.46D-11 DEPred=-5.94D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.21138284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78883 0.21117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 -0.00000 0.00000 -0.00000 1.87819 A24 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 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D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.110198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707129 2.595517 2 9 0 -3.549905 -0.986248 1.770201 3 9 0 -6.992733 -0.953903 -1.394683 4 8 0 -0.814902 0.232481 -1.269217 5 7 0 -2.113602 2.018081 0.699675 6 7 0 1.554231 -1.055085 0.250580 7 7 0 -1.845298 2.724888 -0.422794 8 7 0 -3.653247 3.571437 0.626075 9 7 0 8.627944 0.999019 -1.668087 10 6 0 -1.513030 -0.224059 -0.137167 11 6 0 -0.879503 -1.583708 0.285858 12 6 0 -1.361785 0.816087 1.000590 13 6 0 -2.998514 -0.432733 -0.467577 14 6 0 -0.817890 -2.562556 -0.891198 15 6 0 0.487906 -1.412399 0.896635 16 6 0 -3.943215 -0.798711 0.489564 17 6 0 -3.470734 -0.253382 -1.767726 18 6 0 2.656781 -0.986628 1.076198 19 6 0 -5.286718 -0.979864 0.211885 20 6 0 -4.810252 -0.424939 -2.099533 21 6 0 -3.197497 2.528922 1.301371 22 6 0 2.414570 -1.304200 2.384054 23 6 0 -5.696306 -0.785230 -1.097858 24 6 0 3.951398 -0.574439 0.500171 25 6 0 -2.795517 3.643940 -0.420674 26 6 0 5.149793 -0.724815 1.208854 27 6 0 3.986533 -0.017656 -0.784019 28 6 0 6.354426 -0.319826 0.656986 29 6 0 5.185959 0.388818 -1.347098 30 6 0 6.375609 0.240345 -0.625633 31 6 0 7.621252 0.659709 -1.202535 32 1 0 -1.532489 -2.000850 1.057460 33 1 0 -0.306858 1.078877 1.099843 34 1 0 -1.726896 0.428185 1.950450 35 1 0 -0.157117 -2.177658 -1.668629 36 1 0 -1.813187 -2.713647 -1.315798 37 1 0 -0.436480 -3.528708 -0.552627 38 1 0 -1.008379 1.180250 -1.368691 39 1 0 -2.756864 0.021752 -2.534260 40 1 0 -5.984100 -1.260583 0.990665 41 1 0 -5.164517 -0.283305 -3.113213 42 1 0 -3.605923 2.119118 2.213722 43 1 0 3.099176 -1.311059 3.219132 44 1 0 -2.864387 4.390471 -1.198574 45 1 0 5.150997 -1.172877 2.196297 46 1 0 3.059628 0.093921 -1.333922 47 1 0 7.278040 -0.440942 1.211332 48 1 0 5.205159 0.821655 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602033 4.266568 6.291966 0.000000 5 N 5.072400 3.497854 6.084812 2.958297 0.000000 6 N 2.560201 5.325992 8.704465 3.095222 4.806146 7 N 5.961609 4.635454 6.401105 2.826701 1.353329 8 N 7.156752 4.700233 5.976147 4.774616 2.188342 9 N 9.349087 12.808713 15.744656 9.482300 11.046520 10 C 3.851483 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662318 2.937444 6.370068 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126948 6.400777 2.820486 5.019161 15 C 1.745602 4.153148 7.837111 3.015602 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365404 17 C 6.249060 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245365 9.960895 4.363459 5.650362 19 C 6.540179 2.333433 2.343548 4.864214 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590842 21 C 5.939787 3.563764 5.814000 4.190266 1.340830 22 C 1.715963 6.004404 10.143910 5.112462 5.863363 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619193 11.113435 5.147763 6.598877 25 C 7.097419 5.177612 6.301227 4.034961 2.088925 26 C 4.707195 8.721709 12.420621 6.529536 7.780724 27 C 4.968483 8.016240 11.036020 4.832366 6.599789 28 C 6.081089 9.988951 13.518804 7.444096 8.784938 29 C 6.286965 9.376762 12.252579 6.003402 7.754184 30 C 6.760403 10.283986 13.443594 7.219259 8.774024 31 C 8.191661 11.676519 14.704054 8.447228 10.011542 32 H 2.776256 2.367991 6.076460 3.303956 4.076457 33 H 3.337238 3.902752 7.419957 2.566503 2.075225 34 H 3.340740 2.314406 6.389767 3.352057 2.059550 35 H 4.386972 4.975542 6.949695 2.530016 5.200089 36 H 4.788839 3.939985 5.470888 3.111015 5.151856 37 H 3.828920 4.642526 7.093880 3.847498 5.928563 38 H 5.213370 4.583199 6.353564 0.972417 2.490304 39 H 6.455408 4.491476 4.493675 2.327221 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398386 42 H 5.817869 3.137379 5.825334 4.845623 2.128279 43 H 2.453021 6.812869 11.102318 6.152056 6.678615 44 H 8.044399 6.180022 6.756037 4.636191 3.129739 45 H 4.441315 8.713328 12.665435 7.041077 8.074434 46 H 4.896158 7.381616 10.107006 3.877546 5.882194 47 H 6.782587 10.856062 14.515832 8.491309 9.721704 48 H 7.107836 9.839727 12.362700 6.143013 8.015009 6 7 8 9 10 6 N 0.000000 7 N 5.128199 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687291 12.755711 0.000000 10 C 3.201413 2.981321 4.423671 10.328552 0.000000 11 C 2.490733 4.472018 5.863866 10.043900 1.558509 12 C 3.544990 2.429676 3.603195 10.341663 1.548958 13 C 4.650866 3.361916 4.202157 11.775638 1.536026 14 C 3.033659 5.406666 6.925839 10.124829 2.553497 15 C 1.296962 4.929693 6.485443 8.868650 2.546496 16 C 5.508607 4.201119 4.381885 12.881046 2.574649 17 C 5.474172 3.649791 4.515843 12.163735 2.547977 18 C 1.379111 6.024204 7.797116 6.865034 4.409205 19 C 6.841472 5.096211 4.853258 14.179848 3.864428 20 C 6.813718 4.639376 4.973793 13.520315 3.842252 21 C 6.043856 2.199907 1.323091 12.288179 3.533515 22 C 2.313861 6.500648 7.980021 7.767283 4.790543 23 C 7.379796 5.254226 5.111416 14.446205 4.328699 24 C 2.457585 6.733431 8.662260 5.389545 5.512616 25 C 6.438302 1.321959 1.355227 11.791824 4.084919 26 C 3.735697 7.968314 9.812795 4.831762 6.815845 27 C 2.839497 6.454633 8.557814 4.833002 5.541318 28 C 4.873156 8.813154 10.737617 3.509159 7.908016 29 C 4.222188 7.466601 9.599689 3.510363 6.834910 30 C 5.068685 8.590542 10.641471 2.595248 7.917379 31 C 6.469993 9.720522 11.787125 1.159870 9.238569 32 H 3.327667 4.962015 5.977800 10.939023 2.141144 33 H 2.956129 2.719296 4.199479 9.354064 2.163952 34 H 3.981889 3.304716 3.917248 10.983732 2.197569 35 H 2.805753 5.332637 7.109197 9.341766 2.828502 36 H 4.067416 5.511456 6.830737 11.087165 2.770796 37 H 3.275192 6.411636 7.883463 10.193544 3.500324 38 H 3.766395 1.995259 4.085608 9.642676 1.934789 39 H 5.244088 3.549111 4.836474 11.459458 2.711753 40 H 7.577361 5.917054 5.377194 15.022869 4.726188 41 H 7.553299 5.225399 5.579001 13.927123 4.711021 42 H 6.368413 3.227688 2.152230 12.883733 3.923947 43 H 3.356289 7.348491 8.726851 7.732312 5.806785 44 H 7.160888 2.101082 2.149991 11.991500 4.924088 45 H 4.091016 8.426170 10.123676 5.633804 7.124223 46 H 2.469226 5.640074 7.810083 5.651285 4.737354 47 H 5.836283 9.794291 11.659106 3.490957 8.896538 48 H 4.854568 7.550504 9.738336 3.492778 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845167 4.491899 17 C 3.563910 3.640742 1.394828 3.624661 4.910496 18 C 3.672390 4.405039 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867457 5.831145 20 C 4.741690 4.800294 2.438388 4.687049 6.166245 21 C 4.828881 2.528658 3.455455 6.032664 5.411101 22 C 3.915542 4.546477 6.180027 4.770695 2.436423 23 C 5.074823 5.075013 2.792774 5.196204 6.528079 24 C 4.939854 5.514879 7.018396 5.351133 3.585406 25 C 5.612361 3.474526 4.081993 6.530926 6.171121 26 C 6.159710 6.694655 8.324100 6.587925 4.722652 27 C 5.222591 5.699514 7.004520 5.437874 4.124354 28 C 7.352882 7.806938 9.420981 7.672603 5.972203 29 C 6.583861 6.969013 8.272490 6.705568 5.509121 30 C 7.536221 7.927380 9.399584 7.724843 6.301897 31 C 8.916898 9.250577 10.701075 9.038752 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181559 2.622861 34 H 2.745297 1.089040 2.864445 4.224428 3.066533 35 H 2.166711 4.187895 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777947 3.753984 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163146 5.067391 3.424257 5.650334 6.474469 41 H 5.621928 5.709011 3.422469 5.387532 7.021654 42 H 4.986076 2.864565 3.751033 6.271501 5.564690 43 H 4.950588 5.417274 7.179492 5.814161 3.496140 44 H 6.467930 4.457618 4.880127 7.254462 7.021472 45 H 6.339202 6.913901 8.605728 6.862320 4.846742 46 H 4.577649 5.051768 6.142393 4.721018 3.722651 47 H 8.289024 8.733333 10.412798 8.629366 6.866490 48 H 7.050416 7.368166 8.507809 7.059138 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151534 6.832449 4.226512 4.784602 22 C 6.653273 7.278619 1.367481 8.008330 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251500 9.140422 25 C 4.677915 4.178467 7.308237 5.290158 4.840816 26 C 9.121713 9.132128 2.510230 10.487124 10.499421 27 C 8.069260 7.525561 2.483456 9.376079 8.903925 28 C 10.310130 10.120149 3.780602 11.668334 11.500412 29 C 9.387511 8.690666 3.763104 10.676173 10.057464 30 C 10.430792 9.924647 4.269821 11.755859 11.302144 31 C 11.778246 11.143847 5.705176 13.088334 12.510929 32 H 2.753042 3.846052 4.310334 3.981413 4.815997 33 H 4.137737 4.473027 3.612482 5.461308 5.725209 34 H 2.924301 4.162972 4.688564 4.204468 5.161130 35 H 4.570977 3.833108 4.107390 5.593197 4.990928 36 H 3.385753 3.000767 5.355824 4.171958 3.851600 37 H 4.564672 4.627194 4.322442 5.532260 5.581772 38 H 3.997832 2.877104 4.909810 5.046632 4.191062 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405909 4.636697 7.082448 4.054147 5.150417 43 H 7.570225 8.315717 2.212043 8.914956 9.572484 44 H 5.562490 4.717729 8.035613 6.057852 5.271271 45 H 9.260541 9.533792 2.740515 10.626431 10.873823 46 H 7.291207 6.553963 2.671806 8.555934 7.924038 47 H 11.250134 11.155542 4.655327 12.615961 12.533510 48 H 9.712336 8.761009 4.630357 10.947205 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794157 8.841908 0.000000 24 C 7.834505 2.538387 9.781426 0.000000 25 C 2.090525 7.713339 5.337667 8.010214 0.000000 26 C 8.959499 3.032858 11.088843 1.400356 9.212456 27 C 7.902164 3.763369 9.718283 1.400137 7.715925 28 C 9.988485 4.412961 12.186723 2.421563 10.029669 29 C 9.048578 4.946554 10.948250 2.421653 8.669373 30 C 10.029720 5.208998 12.124600 2.794299 9.784478 31 C 11.260943 6.620430 13.396124 4.229676 10.863978 32 H 4.832243 4.221901 4.843604 5.693701 5.970240 33 H 3.240221 3.838545 6.111540 4.607147 3.883933 34 H 2.645197 4.510090 5.149832 5.945719 4.135850 35 H 6.341665 4.878601 5.739969 4.914662 6.512261 36 H 6.020832 5.792182 4.341071 6.411270 6.495008 37 H 6.910528 4.658435 5.957324 5.393473 7.551777 38 H 3.706803 5.654393 5.090493 5.583095 3.187846 39 H 4.603491 7.258905 3.369686 7.386744 4.193922 40 H 4.714026 8.513583 2.161183 9.971233 6.017747 41 H 5.591632 9.418319 2.143918 9.810260 5.318381 42 H 1.080340 6.927803 4.875602 8.203938 3.149902 43 H 7.620456 1.079855 9.811901 2.943067 8.517488 44 H 3.134654 8.551719 5.900660 8.601801 1.080361 45 H 9.176140 2.746003 11.343090 2.161946 9.653877 46 H 7.212878 4.024200 8.803124 2.146125 6.907921 47 H 10.888759 5.076793 13.182736 3.404427 10.992100 48 H 9.315848 5.884826 11.089138 3.404744 8.698454 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748064 4.815031 6.820939 6.052664 6.952393 34 H 7.012006 6.349753 8.218293 7.659172 8.504238 35 H 6.209183 4.755836 7.159625 5.936214 7.043514 36 H 7.668925 6.417780 8.736828 7.655998 8.732627 37 H 6.493926 5.651908 7.607660 6.898550 7.785604 38 H 6.942341 5.169716 7.782319 6.244729 7.480563 39 H 8.779721 6.966944 9.660039 8.039436 9.332347 40 H 11.148912 10.203327 12.378837 11.530649 12.554983 41 H 11.191970 9.446557 12.120305 10.521562 11.816800 42 H 9.260685 8.437870 10.372099 9.642124 10.546218 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807597 8.157116 10.517439 8.991294 10.145410 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266292 3.314919 0.000000 34 H 9.868272 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276901 4.727828 0.000000 36 H 10.020030 2.493837 4.742108 4.532872 1.776047 37 H 9.104518 2.475473 4.896662 4.856704 1.774496 38 H 8.646913 4.034885 2.568280 3.478299 3.477091 39 H 10.482642 4.300054 4.508519 4.619377 3.513603 40 H 13.914139 4.513236 6.141341 4.679414 6.470441 41 H 12.962093 5.791037 6.572840 6.161505 5.545219 42 H 11.825826 4.755019 3.634097 2.541517 6.740119 43 H 6.624518 5.157612 4.669503 5.284458 5.936720 44 H 11.129566 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830188 6.005064 7.066063 6.642538 46 H 4.598456 5.585186 4.269259 5.814605 3.952157 47 H 2.675067 8.948877 7.736470 9.076923 8.160387 48 H 2.675714 8.056724 6.502825 8.162309 6.180756 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139679 4.681540 2.399557 0.000000 40 H 4.982738 6.188880 6.023457 4.948185 0.000000 41 H 4.513167 6.280412 4.739076 2.495003 4.297512 42 H 6.247161 7.042442 4.523537 5.259579 4.309753 43 H 6.831116 5.625388 6.642797 8.316918 9.352781 44 H 7.182427 8.308151 3.712038 4.569609 6.816142 45 H 7.950386 6.657809 7.495615 9.291909 11.200519 46 H 5.623797 5.094764 4.210700 5.939495 9.435433 47 H 9.705770 8.494684 8.828902 10.721140 13.289276 48 H 7.925038 7.345162 6.299341 8.004441 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461525 7.598376 0.000000 44 H 5.549831 4.165655 9.358828 0.000000 45 H 11.635810 9.355276 2.296792 10.330652 0.000000 46 H 8.422870 7.817721 4.765064 7.319332 4.294304 47 H 13.173601 11.225834 4.717125 11.489954 2.455646 48 H 10.456945 10.003126 6.316392 8.897122 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193112101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771782286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3039 1916. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002978 -0.000001989 2 9 0.000000306 -0.000002012 -0.000000405 3 9 -0.000000270 0.000001694 0.000000248 4 8 -0.000000217 0.000001438 0.000000517 5 7 0.000000264 -0.000000863 0.000002688 6 7 -0.000000035 -0.000000407 -0.000001350 7 7 -0.000000096 0.000000472 0.000003729 8 7 0.000000085 -0.000000559 0.000004717 9 7 -0.000000254 0.000001764 -0.000000290 10 6 -0.000000030 0.000000151 0.000000181 11 6 0.000000074 -0.000000347 -0.000001533 12 6 0.000000169 -0.000001100 0.000001268 13 6 -0.000000084 0.000000519 0.000000121 14 6 -0.000000178 0.000001006 -0.000002671 15 6 0.000000187 -0.000001064 -0.000001634 16 6 0.000000079 -0.000000541 -0.000000148 17 6 -0.000000292 0.000002068 0.000000466 18 6 0.000000137 -0.000001278 -0.000001545 19 6 0.000000032 -0.000000213 -0.000000107 20 6 -0.000000408 0.000002464 0.000000471 21 6 0.000000367 -0.000001561 0.000003496 22 6 0.000000416 -0.000002779 -0.000001769 23 6 -0.000000167 0.000001276 0.000000228 24 6 0.000000092 -0.000000652 -0.000001262 25 6 0.000000003 0.000000522 0.000004772 26 6 0.000000245 -0.000001491 -0.000001626 27 6 -0.000000138 0.000000818 -0.000000625 28 6 0.000000140 -0.000000857 -0.000001470 29 6 -0.000000169 0.000001452 -0.000000321 30 6 -0.000000053 0.000000597 -0.000000738 31 6 -0.000000310 0.000001189 -0.000000419 32 1 0.000000180 -0.000001224 -0.000001923 33 1 0.000000187 -0.000001303 0.000001395 34 1 0.000000367 -0.000002232 0.000000868 35 1 -0.000000323 0.000001873 -0.000002355 36 1 -0.000000266 0.000001498 -0.000002680 37 1 -0.000000143 0.000000606 -0.000003856 38 1 -0.000000216 0.000001552 0.000001626 39 1 -0.000000444 0.000002952 0.000000617 40 1 0.000000163 -0.000001091 -0.000000294 41 1 -0.000000549 0.000003640 0.000000689 42 1 0.000000382 -0.000002534 0.000003192 43 1 0.000000564 -0.000003745 -0.000001925 44 1 -0.000000135 0.000001405 0.000005649 45 1 0.000000369 -0.000002637 -0.000002137 46 1 -0.000000235 0.000001463 -0.000000316 47 1 0.000000196 -0.000001532 -0.000001687 48 1 -0.000000402 0.000002580 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000041 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 3.18D-12 DEPred=-7.11D-12 R=-4.48D-01 Trust test=-4.48D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.63747531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 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-0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.784868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707116 2.595529 2 9 0 -3.549904 -0.986287 1.770197 3 9 0 -6.992734 -0.953900 -1.394683 4 8 0 -0.814900 0.232471 -1.269209 5 7 0 -2.113602 2.018080 0.699665 6 7 0 1.554231 -1.055087 0.250586 7 7 0 -1.845271 2.724889 -0.422797 8 7 0 -3.653240 3.571442 0.626033 9 7 0 8.627938 0.999024 -1.668097 10 6 0 -1.513031 -0.224066 -0.137161 11 6 0 -0.879503 -1.583712 0.285871 12 6 0 -1.361795 0.816084 1.000594 13 6 0 -2.998514 -0.432741 -0.467574 14 6 0 -0.817890 -2.562566 -0.891180 15 6 0 0.487907 -1.412398 0.896645 16 6 0 -3.943214 -0.798735 0.489563 17 6 0 -3.470737 -0.253370 -1.767719 18 6 0 2.656781 -0.986623 1.076202 19 6 0 -5.286718 -0.979885 0.211882 20 6 0 -4.810255 -0.424923 -2.099527 21 6 0 -3.197509 2.528924 1.301338 22 6 0 2.414573 -1.304186 2.384061 23 6 0 -5.696307 -0.785231 -1.097857 24 6 0 3.951397 -0.574435 0.500171 25 6 0 -2.795487 3.643944 -0.420696 26 6 0 5.149799 -0.724847 1.208836 27 6 0 3.986524 -0.017617 -0.784004 28 6 0 6.354431 -0.319858 0.656966 29 6 0 5.185948 0.388858 -1.347084 30 6 0 6.375605 0.240349 -0.625638 31 6 0 7.621247 0.659714 -1.202543 32 1 0 -1.532486 -2.000851 1.057477 33 1 0 -0.306869 1.078871 1.099859 34 1 0 -1.726919 0.428187 1.950450 35 1 0 -0.157120 -2.177672 -1.668614 36 1 0 -1.813189 -2.713661 -1.315776 37 1 0 -0.436479 -3.528716 -0.552604 38 1 0 -1.008364 1.180244 -1.368680 39 1 0 -2.756868 0.021778 -2.534249 40 1 0 -5.984098 -1.260618 0.990659 41 1 0 -5.164522 -0.283272 -3.113204 42 1 0 -3.605957 2.119121 2.213679 43 1 0 3.099181 -1.311037 3.219137 44 1 0 -2.864337 4.390478 -1.198596 45 1 0 5.151007 -1.172939 2.196265 46 1 0 3.059614 0.093987 -1.333893 47 1 0 7.278049 -0.441002 1.211297 48 1 0 5.205143 0.821723 -2.340805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751842 4.676601 0.000000 4 O 4.602028 4.266569 6.291967 0.000000 5 N 5.072400 3.497889 6.084808 2.958292 0.000000 6 N 2.560201 5.325987 8.704468 3.095216 4.806145 7 N 5.961596 4.635496 6.401127 2.826698 1.353329 8 N 7.156758 4.700286 5.976139 4.774605 2.188342 9 N 9.349086 12.808714 15.744652 9.482294 11.046513 10 C 3.851482 2.892722 5.669318 1.406182 2.467425 11 C 2.835114 3.113066 6.371226 2.391855 3.829770 12 C 3.662317 2.937456 6.370060 2.406596 1.449334 13 C 5.013323 2.370245 4.133392 2.419359 2.855178 14 C 3.921584 4.126921 6.400782 2.820488 5.019161 15 C 1.745602 4.153141 7.837117 3.015597 4.309853 16 C 5.232678 1.352736 3.588040 3.734035 3.365423 17 C 6.249067 3.613902 3.610313 2.745546 3.617911 18 C 2.534771 6.245363 9.960898 4.363452 5.650361 19 C 6.540183 2.333433 2.343548 4.864216 4.392538 20 C 7.397014 4.108330 2.353686 4.133334 4.590825 21 C 5.939799 3.563807 5.813977 4.190255 1.340830 22 C 1.715963 6.004404 10.143916 5.112455 5.863362 23 C 7.495029 3.587924 1.340627 4.989310 4.891361 24 C 3.982236 7.619193 11.113436 5.147756 6.598875 25 C 7.097413 5.177664 6.301246 4.034953 2.088925 26 C 4.707196 8.721714 12.420623 6.529533 7.780739 27 C 4.968481 8.016234 11.036017 4.832353 6.599763 28 C 6.081089 9.988956 13.518805 7.444093 8.784951 29 C 6.286964 9.376757 12.252574 6.003391 7.754160 30 C 6.760402 10.283987 13.443591 7.219253 8.774018 31 C 8.191660 11.676519 14.704051 8.447222 10.011535 32 H 2.776255 2.367970 6.076471 3.303957 4.076461 33 H 3.337223 3.902756 7.419953 2.566510 2.075225 34 H 3.340755 2.314411 6.389749 3.352058 2.059551 35 H 4.386973 4.975520 6.949696 2.530018 5.200087 36 H 4.788839 3.939953 5.470893 3.111019 5.151856 37 H 3.828922 4.642495 7.093889 3.847500 5.928564 38 H 5.213355 4.583211 6.353576 0.972417 2.490295 39 H 6.455415 4.491476 4.493675 2.327221 3.854506 40 H 6.946830 2.570649 2.607927 5.835831 5.080873 41 H 8.349699 5.191226 2.597194 4.752422 5.398361 42 H 5.817893 3.137416 5.825289 4.845612 2.128279 43 H 2.453022 6.812871 11.102326 6.152049 6.678613 44 H 8.044388 6.180076 6.756071 4.636183 3.129739 45 H 4.441316 8.713336 12.665439 7.041075 8.074464 46 H 4.896155 7.381604 10.107000 3.877527 5.882147 47 H 6.782588 10.856070 14.515834 8.491307 9.721727 48 H 7.107833 9.839719 12.362693 6.143000 8.014971 6 7 8 9 10 6 N 0.000000 7 N 5.128184 0.000000 8 N 6.975922 2.255094 0.000000 9 N 7.611704 10.687258 12.755693 0.000000 10 C 3.201412 2.981326 4.423669 10.328551 0.000000 11 C 2.490732 4.472020 5.863868 10.043901 1.558510 12 C 3.544996 2.429676 3.603195 10.341670 1.548957 13 C 4.650866 3.361934 4.202157 11.775636 1.536027 14 C 3.033658 5.406669 6.925836 10.124831 2.553497 15 C 1.296961 4.929684 6.485445 8.868650 2.546495 16 C 5.508605 4.201153 4.381912 12.881044 2.574649 17 C 5.474176 3.649792 4.515811 12.163730 2.547978 18 C 1.379111 6.024184 7.797113 6.865033 4.409204 19 C 6.841471 5.096245 4.853283 14.179846 3.864428 20 C 6.813722 4.639382 4.973761 13.520309 3.842253 21 C 6.043860 2.199906 1.323092 12.288178 3.533511 22 C 2.313861 6.500628 7.980023 7.767281 4.790542 23 C 7.379797 5.254248 5.111411 14.446201 4.328699 24 C 2.457585 6.733407 8.662254 5.389545 5.512615 25 C 6.438288 1.321959 1.355227 11.791787 4.084922 26 C 3.735694 7.968306 9.812811 4.831762 6.815849 27 C 2.839502 6.454583 8.557777 4.833001 5.541312 28 C 4.873153 8.813142 10.737628 3.509159 7.908019 29 C 4.222191 7.466552 9.599651 3.510362 6.834905 30 C 5.068686 8.590512 10.641457 2.595248 7.917378 31 C 6.469993 9.720490 11.787108 1.159870 9.238568 32 H 3.327667 4.962022 5.977809 10.939023 2.141145 33 H 2.956134 2.719290 4.199480 9.354075 2.163953 34 H 3.981907 3.304716 3.917250 10.983752 2.197567 35 H 2.805752 5.332637 7.109190 9.341768 2.828501 36 H 4.067416 5.511466 6.830734 11.087167 2.770796 37 H 3.275191 6.411639 7.883463 10.193547 3.500324 38 H 3.766380 1.995253 4.085594 9.642656 1.934790 39 H 5.244094 3.549091 4.836423 11.459452 2.711753 40 H 7.577358 5.917094 5.377235 15.022868 4.726188 41 H 7.553305 5.225395 5.578951 13.927116 4.711022 42 H 6.368427 3.227688 2.152230 12.883749 3.923941 43 H 3.356289 7.348468 8.726854 7.732308 5.806784 44 H 7.160869 2.101082 2.149990 11.991445 4.924093 45 H 4.091009 8.426177 10.123712 5.633805 7.124229 46 H 2.469235 5.640003 7.810020 5.651285 4.737342 47 H 5.836280 9.794289 11.659131 3.490958 8.896544 48 H 4.854573 7.550439 9.738277 3.492778 7.147278 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526386 2.528622 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897988 3.869878 2.494857 0.000000 16 C 3.169229 3.087477 1.393743 3.845153 4.491897 17 C 3.563922 3.640731 1.394828 3.624680 4.910503 18 C 3.672389 4.405045 5.888327 4.292730 2.217553 19 C 4.449003 4.387777 2.448857 4.867447 5.831145 20 C 4.741701 4.800283 2.438388 4.687067 6.166252 21 C 4.828882 2.528659 3.455446 6.032661 5.411107 22 C 3.915542 4.546480 6.180029 4.770696 2.436423 23 C 5.074828 5.075007 2.792774 5.196208 6.528083 24 C 4.939853 5.514886 7.018395 5.351133 3.585406 25 C 5.612363 3.474526 4.082007 6.530927 6.171114 26 C 6.159707 6.694676 8.324102 6.587912 4.722650 27 C 5.222595 5.699505 7.004514 5.437890 4.124356 28 C 7.352879 7.806957 9.420983 7.672593 5.972201 29 C 6.583865 6.969007 8.272484 6.705582 5.509123 30 C 7.536222 7.927387 9.399582 7.724845 6.301897 31 C 8.916898 9.250584 10.701073 9.038754 7.719117 32 H 1.093512 2.822675 2.633246 2.150217 2.110482 33 H 2.842505 1.091687 3.462192 4.181560 2.622857 34 H 2.745301 1.089040 2.864435 4.224429 3.066547 35 H 2.166711 4.187897 3.544123 1.090488 2.753590 36 H 2.171135 4.245989 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019492 1.092498 2.726466 38 H 3.223910 2.423011 2.715586 3.777951 3.753973 39 H 3.749024 3.882301 2.129819 3.624658 4.935226 40 H 5.163140 5.067393 3.424257 5.650318 6.474467 41 H 5.621944 5.708997 3.422469 5.387558 7.021664 42 H 4.986078 2.864567 3.751013 6.271496 5.564704 43 H 4.950588 5.417277 7.179494 5.814162 3.496140 44 H 6.467933 4.457618 4.880147 7.254465 7.021462 45 H 6.339195 6.913931 8.605733 6.862297 4.846737 46 H 4.577657 5.051743 6.142383 4.721049 3.722656 47 H 8.289020 8.733360 10.412801 8.629350 6.866487 48 H 7.050422 7.368151 8.507800 7.059161 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.795000 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505477 4.151497 6.832457 4.226518 4.784563 22 C 6.653275 7.278624 1.367481 8.008334 8.548321 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897804 7.767527 1.475717 9.251500 9.140422 25 C 4.677953 4.178455 7.308220 5.290197 4.840810 26 C 9.121716 9.132130 2.510230 10.487127 10.499423 27 C 8.069254 7.525557 2.483456 9.376074 8.903921 28 C 10.310133 10.120150 3.780601 11.668336 11.500412 29 C 9.387506 8.690661 3.763104 10.676168 10.057459 30 C 10.430791 9.924644 4.269821 11.755857 11.302141 31 C 11.778245 11.143843 5.705175 13.088332 12.510925 32 H 2.753038 3.846068 4.310333 3.981414 4.816013 33 H 4.137738 4.473023 3.612484 5.461307 5.725203 34 H 2.924293 4.162956 4.688585 4.204456 5.161111 35 H 4.570963 3.833121 4.107390 5.593186 4.990940 36 H 3.385735 3.000791 5.355824 4.171945 3.851622 37 H 4.564658 4.627215 4.322442 5.532250 5.581793 38 H 3.997845 2.877109 4.909791 5.046646 4.191070 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405907 4.636651 7.082470 4.054132 5.150363 43 H 7.570229 8.315721 2.212042 8.914962 9.572489 44 H 5.562534 4.717727 8.035587 6.057902 5.271276 45 H 9.260547 9.533795 2.740514 10.626436 10.873826 46 H 7.291196 6.553956 2.671806 8.555926 7.924032 47 H 11.250139 11.155543 4.655327 12.615966 12.533511 48 H 9.712327 8.761001 4.630356 10.947198 10.095570 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 4.794137 8.841913 0.000000 24 C 7.834511 2.538386 9.781426 0.000000 25 C 2.090525 7.713325 5.337686 8.010190 0.000000 26 C 8.959527 3.032861 11.088845 1.400356 9.212452 27 C 7.902142 3.763366 9.718279 1.400137 7.715873 28 C 9.988509 4.412962 12.186724 2.421563 10.029659 29 C 9.048557 4.946550 10.948245 2.421653 8.669319 30 C 10.029722 5.208997 12.124597 2.794299 9.784446 31 C 11.260943 6.620429 13.396121 4.229676 10.863943 32 H 4.832249 4.221901 4.843613 5.693701 5.970249 33 H 3.240224 3.838538 6.111536 4.607154 3.883930 34 H 2.645199 4.510110 5.149815 5.945741 4.135851 35 H 6.341658 4.878601 5.739969 4.914662 6.512257 36 H 6.020824 5.792183 4.341075 6.411271 6.495014 37 H 6.910528 4.658436 5.957331 5.393474 7.551779 38 H 3.706789 5.654375 5.090505 5.583075 3.187836 39 H 4.603442 7.258909 3.369686 7.386744 4.193886 40 H 4.714046 8.513586 2.161184 9.971233 6.017798 41 H 5.591580 9.418326 2.143918 9.810261 5.318360 42 H 1.080340 6.927831 4.875560 8.203959 3.149902 43 H 7.620469 1.079855 9.811906 2.943065 8.517472 44 H 3.134654 8.551697 5.900692 8.601767 1.080361 45 H 9.176187 2.746009 11.343094 2.161946 9.653891 46 H 7.212832 4.024194 8.803117 2.146125 6.907845 47 H 10.888796 5.076796 13.182738 3.404427 10.992102 48 H 9.315809 5.884821 11.089131 3.404743 8.698380 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525290 8.390099 33 H 5.748086 4.815023 6.820960 6.052660 6.952403 34 H 7.012042 6.349757 8.218326 7.659179 8.504259 35 H 6.209171 4.755855 7.159615 5.936231 7.043516 36 H 7.668913 6.417795 8.736819 7.656012 8.732629 37 H 6.493908 5.651930 7.607646 6.898570 7.785606 38 H 6.942329 5.169683 7.782306 6.244699 7.480543 39 H 8.779722 6.966940 9.660038 8.039431 9.332344 40 H 11.148915 10.203322 12.378839 11.530644 12.554982 41 H 11.191972 9.446554 12.120305 10.521558 11.816797 42 H 9.260730 8.437862 10.372140 9.642119 10.546236 43 H 2.930864 4.299471 4.259555 5.300436 5.284321 44 H 9.807581 8.157051 10.517416 8.991224 10.145362 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266303 3.314909 0.000000 34 H 9.868292 2.595271 1.778606 0.000000 35 H 8.292826 3.058508 4.276908 4.727832 0.000000 36 H 10.020032 2.493837 4.742108 4.532867 1.776047 37 H 9.104521 2.475472 4.896661 4.856706 1.774496 38 H 8.646892 4.034886 2.568279 3.478295 3.477093 39 H 10.482637 4.300074 4.508513 4.619361 3.513630 40 H 13.914137 4.513231 6.141341 4.679405 6.470425 41 H 12.962088 5.791057 6.572833 6.161484 5.545239 42 H 11.825842 4.755024 3.634102 2.541521 6.740112 43 H 6.624514 5.157612 4.669493 5.284478 5.936722 44 H 11.129514 6.907443 4.773917 5.187481 7.119728 45 H 4.583950 6.830180 6.005094 7.066109 6.642514 46 H 4.598456 5.585193 4.269233 5.814593 3.952195 47 H 2.675067 8.948873 7.736498 9.076965 8.160370 48 H 2.675714 8.056730 6.502812 8.162305 6.180783 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976560 4.813245 0.000000 39 H 3.139719 4.681574 2.399554 0.000000 40 H 4.982717 6.188862 6.023471 4.948185 0.000000 41 H 4.513200 6.280444 4.739081 2.495003 4.297512 42 H 6.247147 7.042441 4.523524 5.259527 4.309752 43 H 6.831118 5.625391 6.642776 8.316920 9.352786 44 H 7.182439 8.308154 3.712030 4.569579 6.816203 45 H 7.950364 6.657775 7.495609 9.291911 11.200524 46 H 5.623825 5.094806 4.210654 5.939489 9.435423 47 H 9.705755 8.494661 8.828894 10.721140 13.289281 48 H 7.925061 7.345194 6.299304 8.004433 11.858917 41 42 43 44 45 41 H 0.000000 42 H 6.047834 0.000000 43 H 10.461531 7.598408 0.000000 44 H 5.549821 4.165655 9.358802 0.000000 45 H 11.635812 9.355340 2.296808 10.330654 0.000000 46 H 8.422867 7.817689 4.765054 7.319244 4.294303 47 H 13.173601 11.225889 4.717130 11.489942 2.455647 48 H 10.456939 10.003102 6.316383 8.897030 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192415010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771085333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000571 -0.000003055 -0.000001914 2 9 0.000000330 -0.000001964 -0.000000339 3 9 -0.000000024 0.000001628 0.000000307 4 8 -0.000000204 0.000001395 0.000000647 5 7 0.000000135 -0.000000949 0.000002967 6 7 0.000000217 -0.000000196 -0.000001539 7 7 0.000000088 0.000000612 0.000003140 8 7 0.000000497 -0.000001053 0.000005037 9 7 -0.000000321 0.000001725 -0.000000219 10 6 0.000000062 0.000000157 -0.000000219 11 6 -0.000000055 -0.000000384 -0.000001674 12 6 0.000000261 -0.000001295 0.000001482 13 6 0.000000042 0.000000673 0.000000088 14 6 -0.000000197 0.000001036 -0.000002695 15 6 0.000000026 -0.000001048 -0.000001425 16 6 -0.000000211 -0.000000544 -0.000000029 17 6 -0.000000240 0.000001975 0.000000427 18 6 0.000000163 -0.000001410 -0.000001405 19 6 0.000000292 -0.000000140 0.000000120 20 6 -0.000000370 0.000002379 0.000000487 21 6 -0.000000158 -0.000000923 0.000003668 22 6 0.000000344 -0.000002788 -0.000001870 23 6 -0.000000535 0.000001396 -0.000000046 24 6 0.000000129 -0.000000610 -0.000001169 25 6 -0.000000271 0.000000521 0.000004753 26 6 0.000000160 -0.000001495 -0.000001589 27 6 -0.000000108 0.000000787 -0.000000650 28 6 0.000000075 -0.000000850 -0.000001146 29 6 -0.000000382 0.000001361 -0.000000534 30 6 -0.000000228 0.000000582 -0.000000730 31 6 0.000000065 0.000001310 -0.000000615 32 1 0.000000097 -0.000001166 -0.000001901 33 1 0.000000298 -0.000001232 0.000001382 34 1 0.000000334 -0.000002226 0.000000949 35 1 -0.000000310 0.000001905 -0.000002379 36 1 -0.000000263 0.000001509 -0.000002690 37 1 -0.000000146 0.000000622 -0.000003849 38 1 -0.000000288 0.000001493 0.000001625 39 1 -0.000000463 0.000002825 0.000000549 40 1 0.000000106 -0.000001033 -0.000000311 41 1 -0.000000513 0.000003552 0.000000666 42 1 0.000000592 -0.000002512 0.000003073 43 1 0.000000514 -0.000003777 -0.000001977 44 1 -0.000000131 0.000001305 0.000005614 45 1 0.000000368 -0.000002521 -0.000002137 46 1 -0.000000221 0.000001369 -0.000000378 47 1 0.000000241 -0.000001439 -0.000001632 48 1 -0.000000367 0.000002496 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000133 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= 1.41D-11 DEPred=-1.78D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.40899253D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18423 0.81577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 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D25 3.13511 0.00000 0.00000 -0.00000 0.00000 3.13511 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13327 -0.00000 0.00000 -0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D30 -0.91640 0.00000 0.00000 -0.00000 0.00000 -0.91639 D31 1.25402 0.00000 0.00000 -0.00000 0.00000 1.25402 D32 -2.98333 0.00000 0.00000 -0.00000 0.00000 -2.98333 D33 -2.98704 0.00000 0.00001 -0.00000 0.00000 -2.98703 D34 -0.81662 0.00000 0.00001 -0.00000 0.00000 -0.81662 D35 1.22922 0.00000 0.00001 -0.00000 0.00000 1.22922 D36 1.17952 -0.00000 0.00000 -0.00000 0.00000 1.17953 D37 -2.93325 0.00000 0.00000 -0.00000 0.00000 -2.93324 D38 -0.88741 -0.00000 0.00000 -0.00000 0.00000 -0.88741 D39 1.23225 0.00000 0.00001 -0.00000 0.00001 1.23225 D40 -0.85181 0.00000 0.00001 -0.00000 0.00001 -0.85181 D41 -2.95878 0.00000 0.00001 -0.00000 0.00001 -2.95878 D42 -2.99639 0.00000 0.00001 -0.00000 0.00001 -2.99638 D43 1.20273 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0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 -0.00000 0.00000 -0.00000 -1.03086 D63 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 D64 -1.22046 -0.00000 0.00000 -0.00000 -0.00000 -1.22046 D65 -2.17190 -0.00000 0.00000 -0.00000 -0.00000 -2.17190 D66 0.96044 -0.00000 0.00000 -0.00000 -0.00000 0.96044 D67 -0.10449 -0.00000 0.00000 -0.00000 -0.00000 -0.10449 D68 3.02786 0.00000 0.00000 -0.00000 -0.00000 3.02786 D69 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D70 3.13170 -0.00000 0.00000 -0.00000 0.00000 3.13170 D71 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D72 -0.00460 -0.00000 -0.00000 0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D74 0.01549 0.00000 -0.00000 0.00000 -0.00000 0.01549 D75 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 -0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D78 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 -0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92755 -0.00000 -0.00003 -0.00001 -0.00004 -2.92759 D90 0.21572 -0.00000 -0.00003 -0.00001 -0.00004 0.21569 D91 0.22897 -0.00000 -0.00003 -0.00001 -0.00004 0.22893 D92 -2.91094 -0.00000 -0.00003 -0.00001 -0.00004 -2.91098 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D101 -3.13036 0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000023 0.000004 NO Predicted change in Energy=-9.446209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707124 2.595521 2 9 0 -3.549904 -0.986271 1.770197 3 9 0 -6.992734 -0.953896 -1.394684 4 8 0 -0.814901 0.232478 -1.269213 5 7 0 -2.113602 2.018078 0.699674 6 7 0 1.554231 -1.055088 0.250581 7 7 0 -1.845287 2.724888 -0.422790 8 7 0 -3.653242 3.571439 0.626064 9 7 0 8.627941 0.999021 -1.668092 10 6 0 -1.513030 -0.224063 -0.137165 11 6 0 -0.879503 -1.583712 0.285861 12 6 0 -1.361790 0.816083 1.000593 13 6 0 -2.998514 -0.432736 -0.467576 14 6 0 -0.817890 -2.562560 -0.891195 15 6 0 0.487906 -1.412400 0.896637 16 6 0 -3.943215 -0.798724 0.489562 17 6 0 -3.470736 -0.253373 -1.767723 18 6 0 2.656781 -0.986626 1.076199 19 6 0 -5.286718 -0.979874 0.211882 20 6 0 -4.810254 -0.424926 -2.099530 21 6 0 -3.197501 2.528921 1.301362 22 6 0 2.414570 -1.304194 2.384056 23 6 0 -5.696307 -0.785227 -1.097858 24 6 0 3.951397 -0.574438 0.500170 25 6 0 -2.795503 3.643942 -0.420677 26 6 0 5.149793 -0.724812 1.208853 27 6 0 3.986531 -0.017658 -0.784021 28 6 0 6.354426 -0.319822 0.656984 29 6 0 5.185957 0.388816 -1.347100 30 6 0 6.375607 0.240346 -0.625636 31 6 0 7.621250 0.659710 -1.202539 32 1 0 -1.532488 -2.000853 1.057464 33 1 0 -0.306863 1.078871 1.099852 34 1 0 -1.726906 0.428182 1.950451 35 1 0 -0.157118 -2.177662 -1.668626 36 1 0 -1.813187 -2.713651 -1.315793 37 1 0 -0.436479 -3.528711 -0.552623 38 1 0 -1.008372 1.180249 -1.368683 39 1 0 -2.756867 0.021770 -2.534255 40 1 0 -5.984099 -1.260601 0.990660 41 1 0 -5.164520 -0.283281 -3.113209 42 1 0 -3.605937 2.119116 2.213708 43 1 0 3.099176 -1.311049 3.219134 44 1 0 -2.864364 4.390476 -1.198575 45 1 0 5.150997 -1.172871 2.196297 46 1 0 3.059626 0.093917 -1.333923 47 1 0 7.278039 -0.440937 1.211330 48 1 0 5.205156 0.821652 -2.340834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072397 3.497871 6.084809 2.958295 0.000000 6 N 2.560200 5.325990 8.704467 3.095220 4.806146 7 N 5.961600 4.635474 6.401113 2.826700 1.353329 8 N 7.156751 4.700260 5.976144 4.774612 2.188342 9 N 9.349087 12.808713 15.744654 9.482297 11.046518 10 C 3.851481 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113075 6.371224 2.391855 3.829769 12 C 3.662314 2.937450 6.370064 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855177 14 C 3.921585 4.126935 6.400781 2.820486 5.019161 15 C 1.745602 4.153144 7.837114 3.015599 4.309852 16 C 5.232675 1.352736 3.588040 3.734034 3.365413 17 C 6.249062 3.613902 3.610313 2.745546 3.617920 18 C 2.534771 6.245364 9.960897 4.363456 5.650360 19 C 6.540180 2.333433 2.343548 4.864215 4.392530 20 C 7.397009 4.108330 2.353686 4.133334 4.590832 21 C 5.939788 3.563786 5.813990 4.190262 1.340830 22 C 1.715963 6.004403 10.143912 5.112457 5.863359 23 C 7.495025 3.587924 1.340626 4.989309 4.891361 24 C 3.982237 7.619193 11.113436 5.147759 6.598875 25 C 7.097413 5.177637 6.301235 4.034958 2.088925 26 C 4.707195 8.721709 12.420622 6.529532 7.780721 27 C 4.968483 8.016240 11.036019 4.832363 6.599788 28 C 6.081089 9.988951 13.518804 7.444093 8.784936 29 C 6.286965 9.376762 12.252577 6.003399 7.754182 30 C 6.760403 10.283987 13.443593 7.219256 8.774022 31 C 8.191661 11.676519 14.704053 8.447225 10.011540 32 H 2.776256 2.367981 6.076466 3.303956 4.076459 33 H 3.337227 3.902754 7.419955 2.566506 2.075225 34 H 3.340743 2.314409 6.389758 3.352057 2.059550 35 H 4.386974 4.975532 6.949697 2.530017 5.200088 36 H 4.788840 3.939970 5.470893 3.111017 5.151856 37 H 3.828924 4.642512 7.093886 3.847499 5.928563 38 H 5.213361 4.583205 6.353569 0.972417 2.490300 39 H 6.455411 4.491477 4.493675 2.327221 3.854521 40 H 6.946828 2.570650 2.607926 5.835831 5.080862 41 H 8.349693 5.191227 2.597194 4.752422 5.398373 42 H 5.817876 3.137399 5.825315 4.845619 2.128279 43 H 2.453021 6.812868 11.102321 6.152051 6.678610 44 H 8.044391 6.180047 6.756050 4.636188 3.129739 45 H 4.441315 8.713327 12.665437 7.041073 8.074432 46 H 4.896158 7.381616 10.107005 3.877544 5.882194 47 H 6.782587 10.856062 14.515833 8.491305 9.721702 48 H 7.107836 9.839728 12.362698 6.143011 8.015008 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687277 12.755703 0.000000 10 C 3.201413 2.981323 4.423671 10.328552 0.000000 11 C 2.490732 4.472019 5.863868 10.043900 1.558509 12 C 3.544993 2.429676 3.603195 10.341667 1.548958 13 C 4.650867 3.361923 4.202159 11.775637 1.536027 14 C 3.033658 5.406667 6.925839 10.124828 2.553497 15 C 1.296961 4.929689 6.485444 8.868650 2.546496 16 C 5.508607 4.201134 4.381899 12.881045 2.574649 17 C 5.474175 3.649789 4.515829 12.163733 2.547977 18 C 1.379111 6.024194 7.797113 6.865034 4.409204 19 C 6.841472 5.096226 4.853271 14.179847 3.864428 20 C 6.813721 4.639376 4.973779 13.520312 3.842253 21 C 6.043858 2.199906 1.323091 12.288179 3.533514 22 C 2.313861 6.500636 7.980018 7.767283 4.790541 23 C 7.379798 5.254234 5.111415 14.446203 4.328699 24 C 2.457585 6.733420 8.662256 5.389545 5.512615 25 C 6.438296 1.321959 1.355227 11.791808 4.084921 26 C 3.735697 7.968302 9.812790 4.831762 6.815844 27 C 2.839498 6.454622 8.557809 4.833001 5.541318 28 C 4.873156 8.813141 10.737611 3.509159 7.908016 29 C 4.222188 7.466590 9.599683 3.510362 6.834910 30 C 5.068685 8.590529 10.641464 2.595248 7.917379 31 C 6.469993 9.720508 11.787117 1.159870 9.238569 32 H 3.327667 4.962018 5.977805 10.939023 2.141144 33 H 2.956132 2.719294 4.199479 9.354070 2.163952 34 H 3.981898 3.304716 3.917249 10.983742 2.197568 35 H 2.805752 5.332637 7.109195 9.341765 2.828502 36 H 4.067415 5.511460 6.830738 11.087164 2.770796 37 H 3.275191 6.411637 7.883464 10.193544 3.500324 38 H 3.766389 1.995257 4.085603 9.642667 1.934790 39 H 5.244092 3.549099 4.836451 11.459455 2.711753 40 H 7.577360 5.917071 5.377214 15.022869 4.726188 41 H 7.553303 5.225394 5.578978 13.927119 4.711021 42 H 6.368420 3.227688 2.152230 12.883740 3.923946 43 H 3.356289 7.348477 8.726847 7.732312 5.806783 44 H 7.160881 2.101082 2.149990 11.991476 4.924091 45 H 4.091016 8.426158 10.123673 5.633805 7.124223 46 H 2.469227 5.640065 7.810077 5.651285 4.737355 47 H 5.836283 9.794278 11.659100 3.490958 8.896538 48 H 4.854569 7.550493 9.738328 3.492778 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845161 4.491898 17 C 3.563916 3.640736 1.394828 3.624671 4.910500 18 C 3.672389 4.405041 5.888327 4.292731 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741696 4.800288 2.438388 4.687059 6.166249 21 C 4.828883 2.528658 3.455453 6.032664 5.411104 22 C 3.915542 4.546475 6.180026 4.770697 2.436423 23 C 5.074826 5.075010 2.792774 5.196208 6.528082 24 C 4.939854 5.514882 7.018395 5.351133 3.585406 25 C 5.612363 3.474526 4.082000 6.530927 6.171118 26 C 6.159710 6.694658 8.324100 6.587925 4.722652 27 C 5.222591 5.699518 7.004519 5.437874 4.124354 28 C 7.352882 7.806941 9.420980 7.672603 5.972203 29 C 6.583861 6.969018 8.272489 6.705568 5.509121 30 C 7.536221 7.927384 9.399584 7.724843 6.301897 31 C 8.916898 9.250581 10.701074 9.038752 7.719117 32 H 1.093512 2.822676 2.633244 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181559 2.622859 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245989 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726466 38 H 3.223911 2.423013 2.715581 3.777949 3.753979 39 H 3.749016 3.882309 2.129819 3.624643 4.935222 40 H 5.163143 5.067392 3.424257 5.650327 6.474468 41 H 5.621937 5.709004 3.422469 5.387546 7.021660 42 H 4.986078 2.864566 3.751026 6.271500 5.564696 43 H 4.950588 5.417272 7.179491 5.814163 3.496140 44 H 6.467932 4.457618 4.880137 7.254464 7.021468 45 H 6.339202 6.913902 8.605728 6.862321 4.846742 46 H 4.577649 5.051773 6.142392 4.721017 3.722651 47 H 8.289024 8.733336 10.412797 8.629366 6.866490 48 H 7.050416 7.368171 8.507808 7.059138 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628679 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505471 4.151518 6.832451 4.226516 4.784585 22 C 6.653273 7.278621 1.367481 8.008331 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897804 7.767527 1.475717 9.251500 9.140422 25 C 4.677933 4.178461 7.308228 5.290176 4.840812 26 C 9.121712 9.132129 2.510230 10.487124 10.499422 27 C 8.069260 7.525561 2.483456 9.376078 8.903924 28 C 10.310130 10.120149 3.780602 11.668334 11.500412 29 C 9.387510 8.690665 3.763104 10.676172 10.057462 30 C 10.430792 9.924645 4.269822 11.755858 11.302143 31 C 11.778246 11.143846 5.705176 13.088333 12.510927 32 H 2.753041 3.846060 4.310334 3.981414 4.816005 33 H 4.137738 4.473025 3.612481 5.461308 5.725206 34 H 2.924298 4.162964 4.688572 4.204462 5.161121 35 H 4.570971 3.833115 4.107391 5.593193 4.990935 36 H 3.385745 3.000780 5.355824 4.171953 3.851612 37 H 4.564666 4.627205 4.322443 5.532256 5.581784 38 H 3.997838 2.877106 4.909801 5.046638 4.191065 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645645 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405911 4.636677 7.082456 4.054143 5.150394 43 H 7.570225 8.315718 2.212043 8.914957 9.572486 44 H 5.562510 4.717727 8.035600 6.057875 5.271272 45 H 9.260541 9.533793 2.740515 10.626432 10.873825 46 H 7.291206 6.553962 2.671806 8.555933 7.924037 47 H 11.250134 11.155541 4.655327 12.615961 12.533510 48 H 9.712335 8.761006 4.630357 10.947204 10.095574 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794149 8.841910 0.000000 24 C 7.834506 2.538387 9.781427 0.000000 25 C 2.090525 7.713329 5.337675 8.010203 0.000000 26 C 8.959501 3.032859 11.088843 1.400356 9.212443 27 C 7.902165 3.763369 9.718282 1.400137 7.715914 28 C 9.988487 4.412961 12.186723 2.421563 10.029655 29 C 9.048578 4.946554 10.948249 2.421653 8.669360 30 C 10.029721 5.208998 12.124599 2.794299 9.784464 31 C 11.260943 6.620430 13.396123 4.229676 10.863963 32 H 4.832247 4.221901 4.843609 5.693701 5.970245 33 H 3.240222 3.838539 6.111538 4.607150 3.883932 34 H 2.645198 4.510096 5.149824 5.945729 4.135851 35 H 6.341663 4.878602 5.739971 4.914662 6.512260 36 H 6.020830 5.792183 4.341075 6.411270 6.495011 37 H 6.910529 4.658438 5.957329 5.393474 7.551778 38 H 3.706797 5.654383 5.090498 5.583086 3.187842 39 H 4.603469 7.258906 3.369686 7.386745 4.193905 40 H 4.714037 8.513583 2.161184 9.971233 6.017771 41 H 5.591608 9.418322 2.143918 9.810261 5.318369 42 H 1.080340 6.927812 4.875585 8.203947 3.149902 43 H 7.620457 1.079855 9.811902 2.943067 8.517477 44 H 3.134654 8.551705 5.900673 8.601785 1.080361 45 H 9.176143 2.746003 11.343092 2.161946 9.653865 46 H 7.212878 4.024200 8.803123 2.146125 6.907911 47 H 10.888761 5.076793 13.182736 3.404427 10.992085 48 H 9.315847 5.884826 11.089136 3.404744 8.698441 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748065 4.815038 6.820942 6.052671 6.952398 34 H 7.012015 6.349762 8.218302 7.659182 8.504248 35 H 6.209184 4.755836 7.159625 5.936214 7.043514 36 H 7.668925 6.417780 8.736828 7.655998 8.732627 37 H 6.493927 5.651907 7.607661 6.898550 7.785604 38 H 6.942330 5.169707 7.782309 6.244721 7.480554 39 H 8.779722 6.966943 9.660038 8.039434 9.332346 40 H 11.148912 10.203327 12.378837 11.530648 12.554983 41 H 11.191972 9.446556 12.120306 10.521560 11.816799 42 H 9.260695 8.437876 10.372108 9.642131 10.546226 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807579 8.157099 10.517419 8.991274 10.145389 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266298 3.314914 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276904 4.727830 0.000000 36 H 10.020030 2.493837 4.742108 4.532870 1.776047 37 H 9.104518 2.475473 4.896661 4.856705 1.774496 38 H 8.646903 4.034885 2.568280 3.478297 3.477092 39 H 10.482640 4.300064 4.508516 4.619369 3.513617 40 H 13.914138 4.513234 6.141341 4.679410 6.470434 41 H 12.962091 5.791047 6.572836 6.161495 5.545230 42 H 11.825833 4.755023 3.634099 2.541519 6.740117 43 H 6.624518 5.157612 4.669495 5.284464 5.936722 44 H 11.129543 6.907438 4.773919 5.187480 7.119731 45 H 4.583949 6.830188 6.005062 7.066072 6.642539 46 H 4.598456 5.585186 4.269267 5.814614 3.952156 47 H 2.675067 8.948877 7.736471 9.076933 8.160388 48 H 2.675714 8.056724 6.502833 8.162318 6.180755 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139699 4.681557 2.399555 0.000000 40 H 4.982729 6.188872 6.023463 4.948185 0.000000 41 H 4.513185 6.280429 4.739078 2.495003 4.297512 42 H 6.247157 7.042443 4.523532 5.259556 4.309755 43 H 6.831118 5.625392 6.642785 8.316918 9.352782 44 H 7.182433 8.308153 3.712035 4.569594 6.816170 45 H 7.950387 6.657810 7.495605 9.291910 11.200519 46 H 5.623796 5.094763 4.210693 5.939494 9.435432 47 H 9.705771 8.494685 8.828892 10.721140 13.289276 48 H 7.925038 7.345161 6.299334 8.004438 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047870 0.000000 43 H 10.461527 7.598385 0.000000 44 H 5.549824 4.165655 9.358812 0.000000 45 H 11.635812 9.355286 2.296793 10.330635 0.000000 46 H 8.422868 7.817726 4.765063 7.319317 4.294304 47 H 13.173602 11.225844 4.717125 11.489932 2.455646 48 H 10.456942 10.003131 6.316392 8.897102 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833451 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192871944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771542242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000458 -0.000003022 -0.000001972 2 9 0.000000311 -0.000001990 -0.000000405 3 9 -0.000000191 0.000001648 0.000000262 4 8 -0.000000223 0.000001435 0.000000559 5 7 0.000000291 -0.000000855 0.000002637 6 7 0.000000083 -0.000000335 -0.000001395 7 7 -0.000000071 0.000000487 0.000003736 8 7 0.000000115 -0.000000624 0.000004775 9 7 -0.000000290 0.000001737 -0.000000260 10 6 -0.000000044 0.000000164 0.000000111 11 6 0.000000038 -0.000000363 -0.000001568 12 6 0.000000148 -0.000001065 0.000001362 13 6 -0.000000051 0.000000569 0.000000094 14 6 -0.000000187 0.000001019 -0.000002674 15 6 0.000000088 -0.000001044 -0.000001559 16 6 -0.000000004 -0.000000526 -0.000000131 17 6 -0.000000233 0.000002024 0.000000507 18 6 0.000000177 -0.000001355 -0.000001512 19 6 0.000000161 -0.000000190 0.000000000 20 6 -0.000000398 0.000002425 0.000000462 21 6 0.000000324 -0.000001496 0.000003596 22 6 0.000000400 -0.000002740 -0.000001835 23 6 -0.000000303 0.000001340 0.000000137 24 6 0.000000083 -0.000000626 -0.000001232 25 6 -0.000000031 0.000000458 0.000004687 26 6 0.000000185 -0.000001529 -0.000001635 27 6 -0.000000125 0.000000838 -0.000000586 28 6 0.000000146 -0.000000902 -0.000001330 29 6 -0.000000335 0.000001459 -0.000000415 30 6 -0.000000157 0.000000567 -0.000000695 31 6 -0.000000080 0.000001271 -0.000000535 32 1 0.000000152 -0.000001196 -0.000001933 33 1 0.000000197 -0.000001287 0.000001390 34 1 0.000000368 -0.000002224 0.000000878 35 1 -0.000000315 0.000001883 -0.000002372 36 1 -0.000000266 0.000001502 -0.000002689 37 1 -0.000000145 0.000000610 -0.000003855 38 1 -0.000000237 0.000001536 0.000001601 39 1 -0.000000461 0.000002899 0.000000583 40 1 0.000000136 -0.000001073 -0.000000302 41 1 -0.000000538 0.000003603 0.000000670 42 1 0.000000425 -0.000002541 0.000003190 43 1 0.000000551 -0.000003757 -0.000001936 44 1 -0.000000146 0.000001386 0.000005627 45 1 0.000000378 -0.000002645 -0.000002153 46 1 -0.000000222 0.000001474 -0.000000320 47 1 0.000000223 -0.000001548 -0.000001691 48 1 -0.000000386 0.000002598 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.50D-11 DEPred=-9.45D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.40889940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80707 0.19293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 -0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 -0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.183570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707122 2.595520 2 9 0 -3.549905 -0.986241 1.770202 3 9 0 -6.992730 -0.953913 -1.394684 4 8 0 -0.814902 0.232485 -1.269216 5 7 0 -2.113607 2.018084 0.699674 6 7 0 1.554232 -1.055081 0.250581 7 7 0 -1.845306 2.724891 -0.422795 8 7 0 -3.653260 3.571432 0.626070 9 7 0 8.627950 0.999007 -1.668088 10 6 0 -1.513030 -0.224055 -0.137166 11 6 0 -0.879502 -1.583703 0.285860 12 6 0 -1.361787 0.816092 1.000590 13 6 0 -2.998513 -0.432731 -0.467577 14 6 0 -0.817888 -2.562552 -0.891195 15 6 0 0.487907 -1.412393 0.896637 16 6 0 -3.943214 -0.798709 0.489565 17 6 0 -3.470733 -0.253385 -1.767726 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286717 -0.979865 0.211885 20 6 0 -4.810250 -0.424946 -2.099533 21 6 0 -3.197505 2.528920 1.301369 22 6 0 2.414572 -1.304194 2.384055 23 6 0 -5.696304 -0.785236 -1.097858 24 6 0 3.951400 -0.574438 0.500171 25 6 0 -2.795529 3.643937 -0.420678 26 6 0 5.149798 -0.724835 1.208846 27 6 0 3.986533 -0.017639 -0.784011 28 6 0 6.354431 -0.319848 0.656979 29 6 0 5.185960 0.388832 -1.347090 30 6 0 6.375612 0.240339 -0.625634 31 6 0 7.621257 0.659700 -1.202536 32 1 0 -1.532488 -2.000844 1.057463 33 1 0 -0.306860 1.078886 1.099841 34 1 0 -1.726895 0.428191 1.950451 35 1 0 -0.157115 -2.177655 -1.668626 36 1 0 -1.813185 -2.713644 -1.315795 37 1 0 -0.436478 -3.528703 -0.552623 38 1 0 -1.008382 1.180254 -1.368692 39 1 0 -2.756863 0.021748 -2.534261 40 1 0 -5.984099 -1.260584 0.990665 41 1 0 -5.164515 -0.283316 -3.113215 42 1 0 -3.605930 2.119115 2.213719 43 1 0 3.099178 -1.311053 3.219133 44 1 0 -2.864403 4.390468 -1.198579 45 1 0 5.151001 -1.172910 2.196283 46 1 0 3.059626 0.093953 -1.333908 47 1 0 7.278047 -0.440980 1.211318 48 1 0 5.205159 0.821682 -2.340817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602034 4.266568 6.291966 0.000000 5 N 5.072402 3.497850 6.084813 2.958298 0.000000 6 N 2.560201 5.325993 8.704464 3.095224 4.806149 7 N 5.961611 4.635450 6.401105 2.826702 1.353329 8 N 7.156753 4.700224 5.976141 4.774616 2.188342 9 N 9.349086 12.808715 15.744659 9.482305 11.046531 10 C 3.851483 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113083 6.371218 2.391856 3.829768 12 C 3.662319 2.937443 6.370069 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419358 2.855175 14 C 3.921583 4.126949 6.400773 2.820486 5.019161 15 C 1.745602 4.153149 7.837110 3.015602 4.309854 16 C 5.232676 1.352736 3.588039 3.734034 3.365402 17 C 6.249059 3.613902 3.610313 2.745546 3.617931 18 C 2.534771 6.245366 9.960894 4.363461 5.650368 19 C 6.540179 2.333433 2.343548 4.864214 4.392523 20 C 7.397005 4.108330 2.353686 4.133334 4.590843 21 C 5.939788 3.563756 5.813997 4.190265 1.340830 22 C 1.715963 6.004406 10.143909 5.112463 5.863367 23 C 7.495021 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619195 11.113435 5.147765 6.598884 25 C 7.097421 5.177605 6.301223 4.034961 2.088925 26 C 4.707195 8.721713 12.420621 6.529540 7.780739 27 C 4.968482 8.016240 11.036021 4.832366 6.599788 28 C 6.081088 9.988955 13.518804 7.444101 8.784954 29 C 6.286965 9.376762 12.252580 6.003403 7.754185 30 C 6.760402 10.283988 13.443595 7.219263 8.774033 31 C 8.191661 11.676521 14.704056 8.447232 10.011552 32 H 2.776256 2.367992 6.076457 3.303956 4.076456 33 H 3.337241 3.902752 7.419958 2.566502 2.075225 34 H 3.340740 2.314406 6.389770 3.352057 2.059550 35 H 4.386972 4.975543 6.949692 2.530017 5.200089 36 H 4.788839 3.939986 5.470883 3.111015 5.151855 37 H 3.828920 4.642527 7.093874 3.847499 5.928563 38 H 5.213372 4.583197 6.353563 0.972417 2.490305 39 H 6.455407 4.491477 4.493675 2.327222 3.854539 40 H 6.946828 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597195 4.752422 5.398389 42 H 5.817868 3.137369 5.825332 4.845622 2.128278 43 H 2.453021 6.812871 11.102318 6.152057 6.678619 44 H 8.044402 6.180014 6.756031 4.636190 3.129738 45 H 4.441315 8.713332 12.665434 7.041081 8.074455 46 H 4.896157 7.381614 10.107007 3.877544 5.882183 47 H 6.782586 10.856067 14.515833 8.491315 9.721725 48 H 7.107835 9.839727 12.362702 6.143014 8.015005 6 7 8 9 10 6 N 0.000000 7 N 5.128205 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687306 12.755730 0.000000 10 C 3.201414 2.981321 4.423668 10.328556 0.000000 11 C 2.490732 4.472019 5.863864 10.043900 1.558509 12 C 3.544992 2.429676 3.603195 10.341670 1.548958 13 C 4.650867 3.361914 4.202152 11.775642 1.536026 14 C 3.033657 5.406666 6.925835 10.124826 2.553497 15 C 1.296962 4.929696 6.485444 8.868650 2.546496 16 C 5.508608 4.201116 4.381876 12.881049 2.574649 17 C 5.474172 3.649792 4.515839 12.163739 2.547977 18 C 1.379111 6.024211 7.797123 6.865033 4.409206 19 C 6.841472 5.096209 4.853250 14.179851 3.864427 20 C 6.813718 4.639377 4.973789 13.520318 3.842252 21 C 6.043859 2.199907 1.323091 12.288193 3.533513 22 C 2.313861 6.500653 7.980027 7.767282 4.790544 23 C 7.379795 5.254226 5.111410 14.446208 4.328699 24 C 2.457585 6.733441 8.662271 5.389545 5.512618 25 C 6.438307 1.321959 1.355227 11.791843 4.084917 26 C 3.735696 7.968333 9.812816 4.831762 6.815849 27 C 2.839499 6.454633 8.557815 4.833002 5.541318 28 C 4.873155 8.813174 10.737640 3.509159 7.908020 29 C 4.222190 7.466605 9.599693 3.510363 6.834911 30 C 5.068685 8.590555 10.641486 2.595248 7.917382 31 C 6.469993 9.720536 11.787142 1.159870 9.238572 32 H 3.327667 4.962014 5.977795 10.939023 2.141143 33 H 2.956133 2.719296 4.199481 9.354071 2.163952 34 H 3.981890 3.304716 3.917248 10.983736 2.197569 35 H 2.805751 5.332639 7.109195 9.341763 2.828502 36 H 4.067415 5.511455 6.830731 11.087163 2.770796 37 H 3.275190 6.411637 7.883459 10.193540 3.500324 38 H 3.766399 1.995261 4.085608 9.642685 1.934789 39 H 5.244088 3.549113 4.836474 11.459462 2.711753 40 H 7.577361 5.917051 5.377185 15.022872 4.726189 41 H 7.553298 5.225401 5.578998 13.927125 4.711021 42 H 6.368415 3.227688 2.152230 12.883745 3.923945 43 H 3.356289 7.348497 8.726858 7.732310 5.806787 44 H 7.160894 2.101082 2.149991 11.991522 4.924086 45 H 4.091013 8.426194 10.123704 5.633805 7.124228 46 H 2.469230 5.640064 7.810072 5.651285 4.737352 47 H 5.836282 9.794316 11.659135 3.490957 8.896544 48 H 4.854571 7.550501 9.738333 3.492779 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491899 17 C 3.563908 3.640743 1.394828 3.624658 4.910495 18 C 3.672389 4.405043 5.888328 4.292729 2.217553 19 C 4.449004 4.387778 2.448857 4.867455 5.831144 20 C 4.741688 4.800296 2.438388 4.687046 6.166243 21 C 4.828879 2.528658 3.455452 6.032662 5.411102 22 C 3.915542 4.546480 6.180027 4.770694 2.436423 23 C 5.074821 5.075015 2.792775 5.196201 6.528078 24 C 4.939853 5.514884 7.018397 5.351131 3.585406 25 C 5.612360 3.474526 4.081988 6.530923 6.171122 26 C 6.159708 6.694666 8.324102 6.587917 4.722651 27 C 5.222593 5.699512 7.004520 5.437879 4.124355 28 C 7.352880 7.806949 9.420984 7.672596 5.972202 29 C 6.583862 6.969013 8.272491 6.705572 5.509122 30 C 7.536221 7.927385 9.399587 7.724841 6.301897 31 C 8.916898 9.250583 10.701078 9.038750 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745297 1.089039 2.864447 4.224428 3.066532 35 H 2.166711 4.187896 3.544125 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753986 39 H 3.749005 3.882318 2.129819 3.624624 4.935216 40 H 5.163145 5.067391 3.424257 5.650333 6.474469 41 H 5.621926 5.709013 3.422469 5.387528 7.021652 42 H 4.986072 2.864565 3.751030 6.271497 5.564688 43 H 4.950588 5.417277 7.179493 5.814160 3.496140 44 H 6.467929 4.457618 4.880122 7.254460 7.021474 45 H 6.339198 6.913915 8.605730 6.862307 4.846739 46 H 4.577653 5.051758 6.142392 4.721030 3.722654 47 H 8.289022 8.733347 10.412801 8.629356 6.866488 48 H 7.050419 7.368162 8.507810 7.059146 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990385 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505457 4.151533 6.832455 4.226506 4.784601 22 C 6.653274 7.278619 1.367481 8.008330 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897806 7.767527 1.475717 9.251501 9.140422 25 C 4.677909 4.178464 7.308245 5.290151 4.840813 26 C 9.121715 9.132130 2.510230 10.487125 10.499422 27 C 8.069260 7.525562 2.483456 9.376079 8.903926 28 C 10.310133 10.120151 3.780601 11.668336 11.500414 29 C 9.387512 8.690668 3.763104 10.676174 10.057466 30 C 10.430794 9.924649 4.269821 11.755860 11.302146 31 C 11.778249 11.143850 5.705175 13.088336 12.510932 32 H 2.753041 3.846049 4.310334 3.981411 4.815994 33 H 4.137737 4.473028 3.612488 5.461309 5.725210 34 H 2.924302 4.162974 4.688565 4.204470 5.161133 35 H 4.570976 3.833105 4.107388 5.593195 4.990925 36 H 3.385753 3.000763 5.355823 4.171956 3.851595 37 H 4.564671 4.627190 4.322439 5.532257 5.581767 38 H 3.997831 2.877103 4.909815 5.046631 4.191061 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405902 4.636696 7.082452 4.054142 5.150416 43 H 7.570227 8.315717 2.212043 8.914957 9.572484 44 H 5.562483 4.717726 8.035622 6.057845 5.271266 45 H 9.260544 9.533792 2.740515 10.626432 10.873823 46 H 7.291205 6.553963 2.671806 8.555934 7.924039 47 H 11.250137 11.155544 4.655327 12.615964 12.533511 48 H 9.712336 8.761011 4.630357 10.947206 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794155 8.841908 0.000000 24 C 7.834513 2.538386 9.781427 0.000000 25 C 2.090525 7.713345 5.337662 8.010225 0.000000 26 C 8.959517 3.032859 11.088843 1.400356 9.212478 27 C 7.902163 3.763368 9.718284 1.400137 7.715927 28 C 9.988504 4.412961 12.186725 2.421563 10.029692 29 C 9.048580 4.946552 10.948252 2.421653 8.669378 30 C 10.029732 5.208997 12.124601 2.794299 9.784494 31 C 11.260956 6.620429 13.396127 4.229676 10.863996 32 H 4.832239 4.221901 4.843601 5.693701 5.970237 33 H 3.240222 3.838550 6.111541 4.607153 3.883934 34 H 2.645197 4.510091 5.149835 5.945722 4.135850 35 H 6.341663 4.878599 5.739967 4.914659 6.512261 36 H 6.020828 5.792181 4.341067 6.411269 6.495003 37 H 6.910525 4.658433 5.957320 5.393470 7.551775 38 H 3.706803 5.654397 5.090492 5.583102 3.187846 39 H 4.603491 7.258905 3.369686 7.386745 4.193922 40 H 4.714020 8.513584 2.161183 9.971234 6.017740 41 H 5.591632 9.418319 2.143918 9.810260 5.318379 42 H 1.080340 6.927807 4.875599 8.203945 3.149902 43 H 7.620461 1.079855 9.811901 2.943066 8.517496 44 H 3.134654 8.551726 5.900654 8.601814 1.080361 45 H 9.176164 2.746005 11.343090 2.161946 9.653904 46 H 7.212867 4.024197 8.803125 2.146125 6.907910 47 H 10.888783 5.076794 13.182738 3.404427 10.992129 48 H 9.315844 5.884824 11.089140 3.404744 8.698453 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525289 8.390099 33 H 5.748078 4.815028 6.820952 6.052662 6.952400 34 H 7.012014 6.349749 8.218301 7.659170 8.504241 35 H 6.209175 4.755842 7.159617 5.936218 7.043511 36 H 7.668918 6.417785 8.736821 7.656002 8.732625 37 H 6.493914 5.651915 7.607650 6.898555 7.785601 38 H 6.942351 5.169717 7.782331 6.244733 7.480571 39 H 8.779722 6.966945 9.660041 8.039438 9.332350 40 H 11.148914 10.203328 12.378839 11.530650 12.554985 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260701 8.437867 10.372116 9.642125 10.546227 43 H 2.930861 4.299475 4.259553 5.300440 5.284323 44 H 9.807621 8.157119 10.517465 8.991300 10.145428 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266299 3.314920 0.000000 34 H 9.868275 2.595271 1.778606 0.000000 35 H 8.292821 3.058508 4.276902 4.727828 0.000000 36 H 10.020028 2.493837 4.742108 4.532872 1.776047 37 H 9.104515 2.475473 4.896663 4.856703 1.774496 38 H 8.646921 4.034885 2.568281 3.478300 3.477091 39 H 10.482645 4.300052 4.508520 4.619380 3.513600 40 H 13.914141 4.513235 6.141342 4.679416 6.470440 41 H 12.962096 5.791034 6.572841 6.161508 5.545215 42 H 11.825837 4.755014 3.634097 2.541517 6.740116 43 H 6.624516 5.157612 4.669508 5.284459 5.936719 44 H 11.129587 6.907430 4.773922 5.187480 7.119732 45 H 4.583949 6.830184 6.005083 7.066075 6.642525 46 H 4.598456 5.585190 4.269246 5.814595 3.952172 47 H 2.675067 8.948875 7.736487 9.076935 8.160377 48 H 2.675715 8.056727 6.502818 8.162303 6.180765 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139675 4.681536 2.399557 0.000000 40 H 4.982737 6.188878 6.023455 4.948185 0.000000 41 H 4.513161 6.280407 4.739075 2.495002 4.297511 42 H 6.247156 7.042438 4.523537 5.259580 4.309747 43 H 6.831116 5.625387 6.642801 8.316918 9.352782 44 H 7.182423 8.308149 3.712038 4.569608 6.816134 45 H 7.950374 6.657790 7.495628 9.291909 11.200521 46 H 5.623808 5.094780 4.210695 5.939496 9.435432 47 H 9.705761 8.494669 8.828916 10.721143 13.289279 48 H 7.925046 7.345173 6.299341 8.004444 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461524 7.598380 0.000000 44 H 5.549828 4.165655 9.358836 0.000000 45 H 11.635808 9.355297 2.296799 10.330681 0.000000 46 H 8.422871 7.817710 4.765059 7.319322 4.294303 47 H 13.173602 11.225856 4.717127 11.489986 2.455646 48 H 10.456948 10.003121 6.316389 8.897121 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192716553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771386579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000402 -0.000002944 -0.000001996 2 9 0.000000289 -0.000002026 -0.000000385 3 9 -0.000000354 0.000001712 0.000000219 4 8 -0.000000177 0.000001454 0.000000477 5 7 0.000000012 -0.000000732 0.000002866 6 7 -0.000000056 -0.000000409 -0.000001364 7 7 -0.000000047 0.000000457 0.000003486 8 7 0.000000179 -0.000000689 0.000004830 9 7 -0.000000222 0.000001789 -0.000000310 10 6 -0.000000034 0.000000147 0.000000159 11 6 0.000000047 -0.000000320 -0.000001537 12 6 0.000000228 -0.000001211 0.000001146 13 6 -0.000000159 0.000000503 0.000000168 14 6 -0.000000183 0.000000994 -0.000002687 15 6 0.000000204 -0.000001103 -0.000001653 16 6 0.000000217 -0.000000520 -0.000000146 17 6 -0.000000358 0.000002087 0.000000392 18 6 0.000000172 -0.000001207 -0.000001454 19 6 -0.000000131 -0.000000222 -0.000000192 20 6 -0.000000356 0.000002485 0.000000462 21 6 0.000000315 -0.000001592 0.000003503 22 6 0.000000405 -0.000002850 -0.000001762 23 6 -0.000000059 0.000001257 0.000000304 24 6 0.000000085 -0.000000689 -0.000001277 25 6 0.000000058 0.000000584 0.000004817 26 6 0.000000290 -0.000001409 -0.000001617 27 6 -0.000000114 0.000000776 -0.000000690 28 6 0.000000081 -0.000000747 -0.000001600 29 6 0.000000043 0.000001370 -0.000000230 30 6 0.000000042 0.000000642 -0.000000805 31 6 -0.000000561 0.000001104 -0.000000303 32 1 0.000000203 -0.000001261 -0.000001888 33 1 0.000000234 -0.000001303 0.000001399 34 1 0.000000340 -0.000002246 0.000000903 35 1 -0.000000328 0.000001872 -0.000002339 36 1 -0.000000257 0.000001499 -0.000002668 37 1 -0.000000136 0.000000605 -0.000003859 38 1 -0.000000203 0.000001554 0.000001662 39 1 -0.000000420 0.000002961 0.000000658 40 1 0.000000193 -0.000001091 -0.000000269 41 1 -0.000000558 0.000003643 0.000000712 42 1 0.000000395 -0.000002471 0.000003126 43 1 0.000000556 -0.000003735 -0.000001943 44 1 -0.000000136 0.000001416 0.000005641 45 1 0.000000357 -0.000002583 -0.000002100 46 1 -0.000000251 0.000001407 -0.000000344 47 1 0.000000167 -0.000001473 -0.000001655 48 1 -0.000000414 0.000002516 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000106 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.27D-12 DEPred=-1.18D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.53884626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34956 0.65044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 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D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.993480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707119 2.595522 2 9 0 -3.549904 -0.986270 1.770197 3 9 0 -6.992732 -0.953901 -1.394686 4 8 0 -0.814901 0.232480 -1.269212 5 7 0 -2.113605 2.018080 0.699674 6 7 0 1.554232 -1.055086 0.250582 7 7 0 -1.845290 2.724890 -0.422790 8 7 0 -3.653249 3.571437 0.626062 9 7 0 8.627944 0.999013 -1.668094 10 6 0 -1.513031 -0.224061 -0.137164 11 6 0 -0.879502 -1.583709 0.285862 12 6 0 -1.361791 0.816085 1.000594 13 6 0 -2.998514 -0.432736 -0.467576 14 6 0 -0.817888 -2.562558 -0.891193 15 6 0 0.487907 -1.412397 0.896638 16 6 0 -3.943215 -0.798724 0.489562 17 6 0 -3.470735 -0.253373 -1.767723 18 6 0 2.656781 -0.986624 1.076200 19 6 0 -5.286718 -0.979875 0.211881 20 6 0 -4.810252 -0.424928 -2.099531 21 6 0 -3.197506 2.528920 1.301361 22 6 0 2.414571 -1.304190 2.384057 23 6 0 -5.696305 -0.785230 -1.097859 24 6 0 3.951398 -0.574437 0.500170 25 6 0 -2.795508 3.643942 -0.420678 26 6 0 5.149795 -0.724819 1.208850 27 6 0 3.986532 -0.017652 -0.784018 28 6 0 6.354428 -0.319831 0.656981 29 6 0 5.185958 0.388820 -1.347098 30 6 0 6.375609 0.240342 -0.625637 31 6 0 7.621252 0.659705 -1.202541 32 1 0 -1.532487 -2.000851 1.057465 33 1 0 -0.306865 1.078875 1.099853 34 1 0 -1.726907 0.428184 1.950452 35 1 0 -0.157117 -2.177660 -1.668625 36 1 0 -1.813186 -2.713650 -1.315791 37 1 0 -0.436477 -3.528708 -0.552621 38 1 0 -1.008373 1.180251 -1.368683 39 1 0 -2.756866 0.021769 -2.534255 40 1 0 -5.984099 -1.260603 0.990659 41 1 0 -5.164519 -0.283284 -3.113210 42 1 0 -3.605942 2.119114 2.213706 43 1 0 3.099177 -1.311044 3.219135 44 1 0 -2.864370 4.390476 -1.198576 45 1 0 5.150999 -1.172884 2.196292 46 1 0 3.059626 0.093929 -1.333919 47 1 0 7.278042 -0.440952 1.211325 48 1 0 5.205157 0.821660 -2.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751837 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072396 3.497870 6.084809 2.958295 0.000000 6 N 2.560201 5.325991 8.704467 3.095221 4.806148 7 N 5.961599 4.635473 6.401113 2.826701 1.353329 8 N 7.156750 4.700257 5.976141 4.774611 2.188342 9 N 9.349087 12.808715 15.744655 9.482299 11.046524 10 C 3.851480 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113075 6.371223 2.391855 3.829769 12 C 3.662313 2.937450 6.370064 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126935 6.400780 2.820487 5.019161 15 C 1.745602 4.153145 7.837114 3.015599 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365412 17 C 6.249062 3.613902 3.610313 2.745546 3.617921 18 C 2.534771 6.245365 9.960897 4.363456 5.650363 19 C 6.540180 2.333433 2.343548 4.864215 4.392530 20 C 7.397009 4.108330 2.353686 4.133334 4.590833 21 C 5.939788 3.563783 5.813988 4.190261 1.340830 22 C 1.715963 6.004404 10.143912 5.112457 5.863361 23 C 7.495025 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619194 11.113436 5.147760 6.598879 25 C 7.097412 5.177635 6.301233 4.034958 2.088925 26 C 4.707195 8.721711 12.420622 6.529534 7.780729 27 C 4.968482 8.016241 11.036020 4.832363 6.599789 28 C 6.081089 9.988954 13.518805 7.444095 8.784944 29 C 6.286965 9.376764 12.252578 6.003400 7.754185 30 C 6.760403 10.283989 13.443594 7.219258 8.774027 31 C 8.191661 11.676521 14.704054 8.447227 10.011546 32 H 2.776256 2.367981 6.076465 3.303956 4.076459 33 H 3.337227 3.902754 7.419955 2.566506 2.075225 34 H 3.340743 2.314409 6.389759 3.352057 2.059550 35 H 4.386974 4.975531 6.949696 2.530017 5.200088 36 H 4.788841 3.939969 5.470890 3.111017 5.151856 37 H 3.828924 4.642511 7.093884 3.847499 5.928563 38 H 5.213360 4.583204 6.353569 0.972417 2.490300 39 H 6.455410 4.491477 4.493675 2.327222 3.854522 40 H 6.946829 2.570650 2.607926 5.835831 5.080862 41 H 8.349693 5.191227 2.597194 4.752422 5.398373 42 H 5.817875 3.137395 5.825313 4.845618 2.128279 43 H 2.453021 6.812869 11.102321 6.152051 6.678611 44 H 8.044390 6.180046 6.756049 4.636188 3.129739 45 H 4.441315 8.713329 12.665437 7.041074 8.074440 46 H 4.896157 7.381616 10.107005 3.877543 5.882191 47 H 6.782587 10.856065 14.515834 8.491308 9.721711 48 H 7.107835 9.839729 12.362699 6.143012 8.015009 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975927 2.255094 0.000000 9 N 7.611704 10.687285 12.755713 0.000000 10 C 3.201414 2.981323 4.423670 10.328554 0.000000 11 C 2.490732 4.472019 5.863867 10.043900 1.558509 12 C 3.544995 2.429676 3.603195 10.341671 1.548958 13 C 4.650867 3.361923 4.202156 11.775639 1.536027 14 C 3.033657 5.406668 6.925837 10.124827 2.553497 15 C 1.296961 4.929690 6.485444 8.868650 2.546496 16 C 5.508607 4.201134 4.381896 12.881047 2.574649 17 C 5.474175 3.649790 4.515827 12.163734 2.547977 18 C 1.379111 6.024197 7.797116 6.865034 4.409205 19 C 6.841472 5.096226 4.853268 14.179849 3.864428 20 C 6.813721 4.639377 4.973776 13.520313 3.842253 21 C 6.043861 2.199906 1.323092 12.288187 3.533513 22 C 2.313861 6.500637 7.980020 7.767282 4.790541 23 C 7.379797 5.254235 5.111412 14.446204 4.328699 24 C 2.457585 6.733424 8.662262 5.389545 5.512616 25 C 6.438299 1.321959 1.355227 11.791817 4.084920 26 C 3.735697 7.968309 9.812800 4.831762 6.815846 27 C 2.839498 6.454623 8.557811 4.833001 5.541319 28 C 4.873155 8.813149 10.737622 3.509159 7.908018 29 C 4.222189 7.466593 9.599687 3.510362 6.834911 30 C 5.068685 8.590535 10.641473 2.595248 7.917380 31 C 6.469993 9.720515 11.787126 1.159870 9.238571 32 H 3.327667 4.962018 5.977803 10.939023 2.141144 33 H 2.956135 2.719293 4.199480 9.354075 2.163952 34 H 3.981900 3.304716 3.917249 10.983746 2.197568 35 H 2.805751 5.332638 7.109194 9.341764 2.828502 36 H 4.067415 5.511460 6.830735 11.087163 2.770796 37 H 3.275189 6.411638 7.883462 10.193541 3.500324 38 H 3.766390 1.995257 4.085602 9.642671 1.934790 39 H 5.244092 3.549101 4.836450 11.459456 2.711753 40 H 7.577360 5.917071 5.377211 15.022870 4.726188 41 H 7.553303 5.225395 5.578975 13.927120 4.711021 42 H 6.368422 3.227688 2.152230 12.883748 3.923944 43 H 3.356289 7.348478 8.726849 7.732311 5.806783 44 H 7.160883 2.101082 2.149990 11.991486 4.924090 45 H 4.091014 8.426167 10.123684 5.633805 7.124224 46 H 2.469228 5.640063 7.810075 5.651285 4.737354 47 H 5.836282 9.794288 11.659113 3.490958 8.896540 48 H 4.854569 7.550494 9.738330 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169232 3.087476 1.393743 3.845160 4.491898 17 C 3.563915 3.640736 1.394828 3.624670 4.910499 18 C 3.672389 4.405043 5.888327 4.292730 2.217553 19 C 4.449004 4.387777 2.448857 4.867452 5.831145 20 C 4.741695 4.800289 2.438388 4.687058 6.166248 21 C 4.828881 2.528658 3.455451 6.032662 5.411104 22 C 3.915542 4.546476 6.180027 4.770697 2.436423 23 C 5.074825 5.075010 2.792774 5.196206 6.528081 24 C 4.939854 5.514885 7.018396 5.351131 3.585406 25 C 5.612362 3.474526 4.081998 6.530926 6.171118 26 C 6.159710 6.694663 8.324101 6.587922 4.722652 27 C 5.222592 5.699519 7.004520 5.437875 4.124354 28 C 7.352881 7.806947 9.420982 7.672600 5.972203 29 C 6.583862 6.969019 8.272490 6.705569 5.509121 30 C 7.536221 7.927387 9.399585 7.724841 6.301897 31 C 8.916898 9.250585 10.701076 9.038750 7.719117 32 H 1.093512 2.822676 2.633244 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181560 2.622860 34 H 2.745299 1.089040 2.864441 4.224428 3.066539 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019492 1.092498 2.726465 38 H 3.223911 2.423013 2.715581 3.777949 3.753979 39 H 3.749015 3.882309 2.129819 3.624642 4.935222 40 H 5.163143 5.067392 3.424257 5.650326 6.474469 41 H 5.621936 5.709004 3.422469 5.387545 7.021659 42 H 4.986076 2.864566 3.751024 6.271498 5.564696 43 H 4.950588 5.417273 7.179491 5.814162 3.496140 44 H 6.467932 4.457618 4.880135 7.254464 7.021468 45 H 6.339201 6.913909 8.605729 6.862316 4.846741 46 H 4.577651 5.051771 6.142392 4.721022 3.722652 47 H 8.289023 8.733343 10.412799 8.629362 6.866489 48 H 7.050418 7.368172 8.507808 7.059140 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794999 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505469 4.151516 6.832454 4.226513 4.784583 22 C 6.653273 7.278621 1.367481 8.008332 8.548318 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251501 9.140422 25 C 4.677931 4.178460 7.308231 5.290174 4.840810 26 C 9.121714 9.132129 2.510230 10.487125 10.499422 27 C 8.069260 7.525561 2.483456 9.376078 8.903924 28 C 10.310132 10.120150 3.780602 11.668335 11.500413 29 C 9.387511 8.690665 3.763104 10.676173 10.057463 30 C 10.430793 9.924646 4.269821 11.755859 11.302143 31 C 11.778248 11.143847 5.705175 13.088334 12.510928 32 H 2.753041 3.846059 4.310334 3.981413 4.816005 33 H 4.137738 4.473025 3.612484 5.461308 5.725206 34 H 2.924298 4.162965 4.688574 4.204463 5.161122 35 H 4.570970 3.833114 4.107390 5.593192 4.990934 36 H 3.385744 3.000779 5.355824 4.171951 3.851610 37 H 4.564665 4.627204 4.322441 5.532255 5.581782 38 H 3.997838 2.877106 4.909802 5.046638 4.191065 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405907 4.636675 7.082459 4.054139 5.150391 43 H 7.570226 8.315718 2.212043 8.914958 9.572486 44 H 5.562509 4.717726 8.035603 6.057873 5.271270 45 H 9.260543 9.533793 2.740515 10.626433 10.873825 46 H 7.291206 6.553962 2.671806 8.555934 7.924037 47 H 11.250136 11.155542 4.655327 12.615963 12.533511 48 H 9.712336 8.761007 4.630357 10.947205 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794147 8.841910 0.000000 24 C 7.834511 2.538387 9.781427 0.000000 25 C 2.090525 7.713330 5.337674 8.010208 0.000000 26 C 8.959510 3.032859 11.088844 1.400356 9.212452 27 C 7.902167 3.763369 9.718282 1.400137 7.715915 28 C 9.988496 4.412961 12.186724 2.421563 10.029665 29 C 9.048582 4.946553 10.948249 2.421653 8.669364 30 C 10.029728 5.208998 12.124599 2.794299 9.784472 31 C 11.260951 6.620430 13.396124 4.229676 10.863972 32 H 4.832245 4.221901 4.843609 5.693701 5.970244 33 H 3.240223 3.838540 6.111538 4.607154 3.883932 34 H 2.645198 4.510097 5.149824 5.945731 4.135851 35 H 6.341662 4.878602 5.739969 4.914660 6.512260 36 H 6.020828 5.792183 4.341073 6.411269 6.495010 37 H 6.910528 4.658437 5.957328 5.393472 7.551778 38 H 3.706797 5.654383 5.090498 5.583088 3.187842 39 H 4.603468 7.258906 3.369686 7.386745 4.193904 40 H 4.714034 8.513584 2.161183 9.971234 6.017769 41 H 5.591607 9.418322 2.143918 9.810261 5.318369 42 H 1.080340 6.927814 4.875582 8.203951 3.149902 43 H 7.620459 1.079855 9.811903 2.943067 8.517478 44 H 3.134654 8.551707 5.900672 8.601790 1.080361 45 H 9.176153 2.746004 11.343092 2.161946 9.653876 46 H 7.212876 4.024199 8.803123 2.146125 6.907908 47 H 10.888772 5.076794 13.182737 3.404427 10.992098 48 H 9.315849 5.884825 11.089137 3.404744 8.698442 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146846 8.074010 7.525288 8.390099 33 H 5.748072 4.815039 6.820948 6.052673 6.952403 34 H 7.012020 6.349763 8.218307 7.659183 8.504251 35 H 6.209180 4.755837 7.159622 5.936215 7.043512 36 H 7.668922 6.417781 8.736825 7.655999 8.732625 37 H 6.493921 5.651909 7.607656 6.898550 7.785602 38 H 6.942334 5.169708 7.782314 6.244723 7.480557 39 H 8.779722 6.966943 9.660039 8.039435 9.332347 40 H 11.148913 10.203327 12.378838 11.530649 12.554984 41 H 11.191971 9.446556 12.120306 10.521560 11.816799 42 H 9.260703 8.437878 10.372117 9.642134 10.546232 43 H 2.930860 4.299477 4.259553 5.300441 5.284324 44 H 9.807588 8.157101 10.517430 8.991278 10.145397 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314915 0.000000 34 H 9.868285 2.595271 1.778606 0.000000 35 H 8.292822 3.058508 4.276904 4.727830 0.000000 36 H 10.020028 2.493837 4.742108 4.532870 1.776047 37 H 9.104515 2.475473 4.896662 4.856705 1.774496 38 H 8.646907 4.034885 2.568280 3.478297 3.477092 39 H 10.482641 4.300064 4.508516 4.619370 3.513616 40 H 13.914140 4.513234 6.141341 4.679410 6.470433 41 H 12.962092 5.791047 6.572836 6.161495 5.545228 42 H 11.825841 4.755020 3.634099 2.541519 6.740115 43 H 6.624517 5.157612 4.669496 5.284464 5.936722 44 H 11.129553 6.907437 4.773920 5.187480 7.119731 45 H 4.583949 6.830186 6.005071 7.066078 6.642534 46 H 4.598456 5.585188 4.269265 5.814612 3.952161 47 H 2.675067 8.948876 7.736480 9.076939 8.160383 48 H 2.675714 8.056726 6.502833 8.162318 6.180758 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813244 0.000000 39 H 3.139698 4.681556 2.399555 0.000000 40 H 4.982728 6.188871 6.023463 4.948185 0.000000 41 H 4.513183 6.280427 4.739078 2.495003 4.297512 42 H 6.247154 7.042441 4.523532 5.259555 4.309752 43 H 6.831118 5.625392 6.642785 8.316918 9.352783 44 H 7.182432 8.308152 3.712035 4.569594 6.816168 45 H 7.950382 6.657802 7.495609 9.291910 11.200520 46 H 5.623800 5.094768 4.210691 5.939494 9.435432 47 H 9.705767 8.494678 8.828897 10.721141 13.289278 48 H 7.925040 7.345164 6.299334 8.004439 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047868 0.000000 43 H 10.461527 7.598387 0.000000 44 H 5.549823 4.165655 9.358813 0.000000 45 H 11.635811 9.355297 2.296796 10.330646 0.000000 46 H 8.422869 7.817724 4.765061 7.319314 4.294304 47 H 13.173602 11.225855 4.717126 11.489945 2.455646 48 H 10.456943 10.003132 6.316390 8.897104 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833453 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192557390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771227619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 814 242. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000465 -0.000003015 -0.000001970 2 9 0.000000306 -0.000001988 -0.000000394 3 9 -0.000000199 0.000001658 0.000000259 4 8 -0.000000201 0.000001432 0.000000560 5 7 0.000000132 -0.000000795 0.000002782 6 7 0.000000098 -0.000000305 -0.000001429 7 7 -0.000000003 0.000000484 0.000003557 8 7 0.000000170 -0.000000768 0.000004912 9 7 -0.000000265 0.000001744 -0.000000267 10 6 -0.000000030 0.000000158 0.000000036 11 6 0.000000011 -0.000000359 -0.000001596 12 6 0.000000199 -0.000001140 0.000001333 13 6 -0.000000060 0.000000580 0.000000125 14 6 -0.000000191 0.000001015 -0.000002685 15 6 0.000000088 -0.000001062 -0.000001528 16 6 0.000000012 -0.000000530 -0.000000110 17 6 -0.000000269 0.000002029 0.000000459 18 6 0.000000192 -0.000001331 -0.000001482 19 6 0.000000120 -0.000000183 -0.000000015 20 6 -0.000000378 0.000002430 0.000000463 21 6 0.000000237 -0.000001406 0.000003575 22 6 0.000000387 -0.000002778 -0.000001826 23 6 -0.000000289 0.000001326 0.000000134 24 6 0.000000097 -0.000000641 -0.000001225 25 6 -0.000000018 0.000000498 0.000004687 26 6 0.000000182 -0.000001524 -0.000001632 27 6 -0.000000122 0.000000839 -0.000000600 28 6 0.000000120 -0.000000895 -0.000001349 29 6 -0.000000273 0.000001451 -0.000000390 30 6 -0.000000107 0.000000599 -0.000000754 31 6 -0.000000183 0.000001240 -0.000000491 32 1 0.000000153 -0.000001207 -0.000001914 33 1 0.000000232 -0.000001282 0.000001394 34 1 0.000000351 -0.000002235 0.000000908 35 1 -0.000000318 0.000001885 -0.000002363 36 1 -0.000000257 0.000001505 -0.000002680 37 1 -0.000000142 0.000000612 -0.000003852 38 1 -0.000000242 0.000001531 0.000001621 39 1 -0.000000448 0.000002892 0.000000595 40 1 0.000000143 -0.000001063 -0.000000294 41 1 -0.000000537 0.000003589 0.000000680 42 1 0.000000463 -0.000002500 0.000003126 43 1 0.000000547 -0.000003758 -0.000001947 44 1 -0.000000148 0.000001386 0.000005612 45 1 0.000000376 -0.000002622 -0.000002155 46 1 -0.000000232 0.000001459 -0.000000328 47 1 0.000000223 -0.000001531 -0.000001680 48 1 -0.000000391 0.000002577 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001546 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 0.000000032 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= -5.96D-11 DEPred=-2.99D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.37746949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 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1.05638 0.00000 0.00000 0.00000 0.00000 1.05638 D12 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D13 1.97101 0.00000 0.00000 -0.00000 -0.00000 1.97101 D14 -2.22666 -0.00000 0.00000 -0.00000 -0.00000 -2.22667 D15 -0.16274 0.00000 0.00000 -0.00000 -0.00000 -0.16274 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02845 D19 0.11917 0.00000 0.00000 0.00000 0.00000 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 -0.00000 0.00000 0.00000 0.00000 1.25402 D32 -2.98333 0.00000 0.00000 0.00000 0.00000 -2.98333 D33 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D34 -0.81662 -0.00000 0.00000 0.00000 0.00000 -0.81662 D35 1.22922 0.00000 0.00000 0.00000 0.00000 1.22922 D36 1.17953 -0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 0.00000 0.00000 -2.93324 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.23225 0.00000 0.00000 0.00000 0.00000 1.23226 D40 -0.85181 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95878 0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 0.00000 0.00000 -2.99638 D43 1.20274 0.00000 0.00000 0.00000 0.00000 1.20274 D44 -0.90423 0.00000 0.00000 0.00000 0.00000 -0.90423 D45 -0.88652 0.00000 0.00000 0.00000 0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 0.00000 0.00000 -2.97058 D47 1.20563 -0.00000 0.00000 0.00000 0.00000 1.20563 D48 -3.06737 0.00000 0.00000 0.00001 0.00001 -3.06736 D49 0.06871 0.00000 0.00000 0.00001 0.00001 0.06872 D50 1.15332 0.00000 0.00000 0.00001 0.00001 1.15333 D51 -1.99378 0.00000 0.00000 0.00001 0.00001 -1.99377 D52 -0.96530 0.00000 0.00000 0.00001 0.00001 -0.96530 D53 2.17078 0.00000 0.00000 0.00001 0.00001 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93038 0.00000 0.00000 0.00001 0.00001 1.93038 D64 -1.22046 0.00000 0.00000 0.00000 0.00000 -1.22046 D65 -2.17190 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.96044 -0.00000 0.00000 0.00000 0.00000 0.96044 D67 -0.10449 0.00000 0.00000 0.00001 0.00001 -0.10448 D68 3.02785 -0.00000 0.00000 0.00000 0.00000 3.02786 D69 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D71 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D72 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 0.00000 -0.00000 -0.00000 0.01549 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92758 0.00000 0.00000 0.00003 0.00003 -2.92755 D90 0.21569 0.00000 0.00000 0.00003 0.00003 0.21572 D91 0.22894 0.00000 0.00000 0.00003 0.00003 0.22897 D92 -2.91097 0.00000 0.00000 0.00003 0.00003 -2.91094 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.509448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707116 2.595524 2 9 0 -3.549906 -0.986245 1.770203 3 9 0 -6.992729 -0.953918 -1.394686 4 8 0 -0.814901 0.232483 -1.269214 5 7 0 -2.113608 2.018085 0.699671 6 7 0 1.554232 -1.055079 0.250584 7 7 0 -1.845301 2.724892 -0.422797 8 7 0 -3.653262 3.571433 0.626058 9 7 0 8.627949 0.999004 -1.668091 10 6 0 -1.513030 -0.224056 -0.137164 11 6 0 -0.879501 -1.583702 0.285865 12 6 0 -1.361790 0.816094 1.000591 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817887 -2.562554 -0.891188 15 6 0 0.487908 -1.412390 0.896641 16 6 0 -3.943215 -0.798712 0.489565 17 6 0 -3.470732 -0.253386 -1.767725 18 6 0 2.656783 -0.986622 1.076201 19 6 0 -5.286717 -0.979870 0.211884 20 6 0 -4.810249 -0.424948 -2.099534 21 6 0 -3.197510 2.528921 1.301359 22 6 0 2.414573 -1.304189 2.384058 23 6 0 -5.696303 -0.785240 -1.097859 24 6 0 3.951400 -0.574436 0.500171 25 6 0 -2.795525 3.643938 -0.420686 26 6 0 5.149801 -0.724853 1.208837 27 6 0 3.986530 -0.017618 -0.784003 28 6 0 6.354434 -0.319867 0.656969 29 6 0 5.185956 0.388852 -1.347083 30 6 0 6.375612 0.240339 -0.625635 31 6 0 7.621256 0.659698 -1.202539 32 1 0 -1.532487 -2.000842 1.057469 33 1 0 -0.306863 1.078887 1.099845 34 1 0 -1.726901 0.428194 1.950451 35 1 0 -0.157115 -2.177658 -1.668620 36 1 0 -1.813185 -2.713647 -1.315787 37 1 0 -0.436476 -3.528704 -0.552614 38 1 0 -1.008380 1.180252 -1.368690 39 1 0 -2.756862 0.021749 -2.534259 40 1 0 -5.984099 -1.260590 0.990664 41 1 0 -5.164513 -0.283316 -3.113215 42 1 0 -3.605940 2.119116 2.213707 43 1 0 3.099181 -1.311045 3.219135 44 1 0 -2.864394 4.390468 -1.198587 45 1 0 5.151007 -1.172945 2.196267 46 1 0 3.059621 0.093988 -1.333893 47 1 0 7.278052 -0.441015 1.211301 48 1 0 5.205153 0.821717 -2.340803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602033 4.266568 6.291967 0.000000 5 N 5.072403 3.497855 6.084813 2.958297 0.000000 6 N 2.560201 5.325993 8.704464 3.095222 4.806150 7 N 5.961610 4.635457 6.401111 2.826702 1.353329 8 N 7.156756 4.700232 5.976140 4.774613 2.188342 9 N 9.349086 12.808717 15.744657 9.482303 11.046532 10 C 3.851484 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371219 2.391856 3.829769 12 C 3.662320 2.937445 6.370068 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126945 6.400772 2.820487 5.019161 15 C 1.745602 4.153149 7.837110 3.015601 4.309854 16 C 5.232678 1.352736 3.588039 3.734034 3.365405 17 C 6.249061 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245368 9.960895 4.363459 5.650369 19 C 6.540181 2.333433 2.343548 4.864214 4.392526 20 C 7.397007 4.108330 2.353686 4.133334 4.590841 21 C 5.939792 3.563761 5.813993 4.190262 1.340830 22 C 1.715963 6.004408 10.143911 5.112461 5.863369 23 C 7.495024 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619196 11.113435 5.147763 6.598886 25 C 7.097421 5.177613 6.301228 4.034959 2.088925 26 C 4.707195 8.721717 12.420621 6.529541 7.780750 27 C 4.968481 8.016238 11.036019 4.832362 6.599778 28 C 6.081088 9.988959 13.518804 7.444101 8.784964 29 C 6.286964 9.376761 12.252578 6.003400 7.754176 30 C 6.760401 10.283990 13.443594 7.219261 8.774034 31 C 8.191660 11.676522 14.704055 8.447231 10.011553 32 H 2.776256 2.367989 6.076459 3.303956 4.076456 33 H 3.337239 3.902752 7.419958 2.566504 2.075225 34 H 3.340744 2.314406 6.389767 3.352057 2.059550 35 H 4.386972 4.975539 6.949690 2.530017 5.200089 36 H 4.788838 3.939981 5.470882 3.111016 5.151855 37 H 3.828919 4.642522 7.093874 3.847499 5.928563 38 H 5.213369 4.583199 6.353565 0.972417 2.490304 39 H 6.455408 4.491476 4.493675 2.327222 3.854535 40 H 6.946831 2.570650 2.607926 5.835831 5.080855 41 H 8.349689 5.191227 2.597195 4.752422 5.398386 42 H 5.817875 3.137373 5.825322 4.845619 2.128278 43 H 2.453021 6.812874 11.102321 6.152056 6.678621 44 H 8.044400 6.180023 6.756039 4.636189 3.129739 45 H 4.441315 8.713338 12.665434 7.041082 8.074472 46 H 4.896155 7.381609 10.107004 3.877536 5.882162 47 H 6.782587 10.856073 14.515833 8.491316 9.721740 48 H 7.107834 9.839723 12.362700 6.143009 8.014989 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611704 10.687301 12.755730 0.000000 10 C 3.201413 2.981322 4.423667 10.328556 0.000000 11 C 2.490732 4.472019 5.863863 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650866 3.361919 4.202151 11.775641 1.536026 14 C 3.033657 5.406667 6.925834 10.124826 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201123 4.381880 12.881049 2.574649 17 C 5.474171 3.649794 4.515834 12.163737 2.547977 18 C 1.379111 6.024208 7.797124 6.865033 4.409206 19 C 6.841472 5.096216 4.853253 14.179851 3.864427 20 C 6.813717 4.639381 4.973784 13.520316 3.842252 21 C 6.043860 2.199906 1.323091 12.288196 3.533512 22 C 2.313861 6.500651 7.980030 7.767281 4.790545 23 C 7.379795 5.254232 5.111409 14.446206 4.328699 24 C 2.457585 6.733437 8.662272 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791839 4.084918 26 C 3.735694 7.968339 9.812829 4.831762 6.815851 27 C 2.839501 6.454617 8.557802 4.833001 5.541315 28 C 4.873153 8.813178 10.737651 3.509159 7.908023 29 C 4.222191 7.466590 9.599681 3.510363 6.834909 30 C 5.068685 8.590550 10.641486 2.595248 7.917382 31 C 6.469993 9.720531 11.787142 1.159870 9.238573 32 H 3.327667 4.962016 5.977796 10.939023 2.141144 33 H 2.956135 2.719294 4.199481 9.354075 2.163952 34 H 3.981895 3.304716 3.917248 10.983742 2.197569 35 H 2.805751 5.332639 7.109193 9.341763 2.828502 36 H 4.067414 5.511458 6.830730 11.087162 2.770796 37 H 3.275189 6.411638 7.883458 10.193539 3.500324 38 H 3.766396 1.995260 4.085605 9.642682 1.934789 39 H 5.244087 3.549113 4.836465 11.459459 2.711753 40 H 7.577361 5.917059 5.377191 15.022872 4.726188 41 H 7.553297 5.225403 5.578990 13.927122 4.711021 42 H 6.368419 3.227688 2.152230 12.883752 3.923942 43 H 3.356289 7.348493 8.726862 7.732308 5.806787 44 H 7.160890 2.101082 2.149991 11.991514 4.924087 45 H 4.091010 8.426206 10.123725 5.633805 7.124231 46 H 2.469234 5.640036 7.810046 5.651285 4.737346 47 H 5.836280 9.794325 11.659154 3.490957 8.896547 48 H 4.854573 7.550479 9.738312 3.492778 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869876 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845164 4.491899 17 C 3.563909 3.640742 1.394828 3.624660 4.910496 18 C 3.672389 4.405045 5.888328 4.292728 2.217553 19 C 4.449003 4.387778 2.448857 4.867452 5.831145 20 C 4.741689 4.800294 2.438388 4.687047 6.166244 21 C 4.828878 2.528658 3.455449 6.032660 5.411103 22 C 3.915542 4.546482 6.180028 4.770694 2.436423 23 C 5.074821 5.075014 2.792775 5.196200 6.528078 24 C 4.939853 5.514887 7.018397 5.351130 3.585406 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159706 6.694676 8.324104 6.587909 4.722650 27 C 5.222595 5.699507 7.004518 5.437887 4.124356 28 C 7.352879 7.806958 9.420985 7.672590 5.972201 29 C 6.583864 6.969009 8.272489 6.705578 5.509123 30 C 7.536221 7.927388 9.399586 7.724840 6.301897 31 C 8.916898 9.250586 10.701078 9.038749 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622864 34 H 2.745298 1.089039 2.864445 4.224428 3.066536 35 H 2.166711 4.187896 3.544123 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749007 3.882316 2.129819 3.624628 4.935217 40 H 5.163144 5.067392 3.424257 5.650329 6.474469 41 H 5.621928 5.709011 3.422468 5.387530 7.021653 42 H 4.986072 2.864565 3.751024 6.271495 5.564691 43 H 4.950588 5.417279 7.179494 5.814159 3.496140 44 H 6.467929 4.457618 4.880126 7.254461 7.021472 45 H 6.339194 6.913930 8.605733 6.862295 4.846736 46 H 4.577657 5.051744 6.142387 4.721046 3.722656 47 H 8.289019 8.733360 10.412804 8.629346 6.866487 48 H 7.050422 7.368154 8.507806 7.059157 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505457 4.151525 6.832458 4.226506 4.784594 22 C 6.653276 7.278620 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251501 9.140421 25 C 4.677915 4.178463 7.308243 5.290159 4.840813 26 C 9.121718 9.132130 2.510230 10.487127 10.499421 27 C 8.069258 7.525560 2.483456 9.376077 8.903924 28 C 10.310135 10.120151 3.780601 11.668337 11.500413 29 C 9.387510 8.690665 3.763104 10.676172 10.057463 30 C 10.430795 9.924647 4.269821 11.755860 11.302144 31 C 11.778249 11.143848 5.705175 13.088336 12.510930 32 H 2.753041 3.846052 4.310334 3.981411 4.815997 33 H 4.137737 4.473028 3.612490 5.461309 5.725209 34 H 2.924301 4.162972 4.688571 4.204467 5.161130 35 H 4.570973 3.833106 4.107387 5.593192 4.990925 36 H 3.385749 3.000766 5.355822 4.171952 3.851597 37 H 4.564669 4.627192 4.322438 5.532255 5.581769 38 H 3.997833 2.877104 4.909812 5.046633 4.191063 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405899 4.636686 7.082459 4.054136 5.150405 43 H 7.570229 8.315718 2.212042 8.914960 9.572485 44 H 5.562491 4.717727 8.035618 6.057855 5.271270 45 H 9.260548 9.533792 2.740514 10.626435 10.873822 46 H 7.291201 6.553960 2.671806 8.555930 7.924036 47 H 11.250141 11.155544 4.655327 12.615966 12.533511 48 H 9.712333 8.761008 4.630356 10.947203 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881893 0.000000 23 C 4.794150 8.841910 0.000000 24 C 7.834516 2.538386 9.781427 0.000000 25 C 2.090525 7.713344 5.337667 8.010222 0.000000 26 C 8.959532 3.032860 11.088844 1.400356 9.212485 27 C 7.902154 3.763366 9.718282 1.400137 7.715910 28 C 9.988517 4.412962 12.186725 2.421563 10.029698 29 C 9.048572 4.946551 10.948250 2.421653 8.669362 30 C 10.029735 5.208997 12.124600 2.794298 9.784490 31 C 11.260959 6.620428 13.396125 4.229675 10.863991 32 H 4.832240 4.221901 4.843603 5.693701 5.970239 33 H 3.240223 3.838551 6.111541 4.607157 3.883934 34 H 2.645197 4.510097 5.149832 5.945728 4.135850 35 H 6.341661 4.878599 5.739965 4.914659 6.512260 36 H 6.020825 5.792181 4.341066 6.411268 6.495005 37 H 6.910524 4.658432 5.957320 5.393469 7.551775 38 H 3.706800 5.654394 5.090494 5.583098 3.187844 39 H 4.603483 7.258905 3.369686 7.386744 4.193917 40 H 4.714022 8.513586 2.161183 9.971235 6.017749 41 H 5.591623 9.418319 2.143918 9.810259 5.318378 42 H 1.080340 6.927815 4.875590 8.203952 3.149902 43 H 7.620467 1.079855 9.811903 2.943065 8.517494 44 H 3.134654 8.551723 5.900661 8.601808 1.080361 45 H 9.176187 2.746008 11.343091 2.161946 9.653920 46 H 7.212845 4.024195 8.803122 2.146125 6.907881 47 H 10.888803 5.076795 13.182738 3.404427 10.992142 48 H 9.315828 5.884822 11.089137 3.404744 8.698427 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525290 8.390099 33 H 5.748090 4.815022 6.820963 6.052658 6.952404 34 H 7.012028 6.349747 8.218313 7.659169 8.504247 35 H 6.209167 4.755851 7.159611 5.936226 7.043511 36 H 7.668911 6.417792 8.736815 7.656008 8.732624 37 H 6.493903 5.651924 7.607640 6.898563 7.785600 38 H 6.942353 5.169708 7.782332 6.244724 7.480568 39 H 8.779721 6.966942 9.660039 8.039435 9.332347 40 H 11.148916 10.203326 12.378842 11.530649 12.554986 41 H 11.191968 9.446556 12.120304 10.521561 11.816799 42 H 9.260720 8.437862 10.372133 9.642121 10.546234 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807626 8.157099 10.517469 8.991281 10.145420 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266303 3.314918 0.000000 34 H 9.868281 2.595271 1.778606 0.000000 35 H 8.292821 3.058508 4.276904 4.727829 0.000000 36 H 10.020028 2.493837 4.742109 4.532871 1.776047 37 H 9.104513 2.475473 4.896663 4.856704 1.774496 38 H 8.646918 4.034885 2.568281 3.478299 3.477092 39 H 10.482643 4.300056 4.508520 4.619377 3.513603 40 H 13.914141 4.513234 6.141342 4.679414 6.470436 41 H 12.962093 5.791037 6.572841 6.161505 5.545216 42 H 11.825844 4.755013 3.634099 2.541517 6.740113 43 H 6.624514 5.157613 4.669507 5.284465 5.936719 44 H 11.129579 6.907432 4.773921 5.187480 7.119731 45 H 4.583949 6.830180 6.005100 7.066094 6.642511 46 H 4.598456 5.585193 4.269229 5.814585 3.952190 47 H 2.675067 8.948873 7.736502 9.076951 8.160367 48 H 2.675715 8.056730 6.502809 8.162298 6.180777 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139680 4.681541 2.399557 0.000000 40 H 4.982732 6.188874 6.023458 4.948185 0.000000 41 H 4.513165 6.280410 4.739076 2.495002 4.297512 42 H 6.247151 7.042436 4.523534 5.259569 4.309744 43 H 6.831115 5.625386 6.642797 8.316918 9.352786 44 H 7.182425 8.308150 3.712036 4.569605 6.816145 45 H 7.950361 6.657771 7.495632 9.291908 11.200524 46 H 5.623822 5.094800 4.210678 5.939492 9.435428 47 H 9.705751 8.494655 8.828919 10.721141 13.289283 48 H 7.925057 7.345187 6.299329 8.004440 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047887 0.000000 43 H 10.461525 7.598391 0.000000 44 H 5.549830 4.165655 9.358833 0.000000 45 H 11.635806 9.355324 2.296807 10.330695 0.000000 46 H 8.422869 7.817692 4.765054 7.319290 4.294303 47 H 13.173600 11.225880 4.717130 11.489996 2.455647 48 H 10.456945 10.003109 6.316384 8.897092 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192269241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770939255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2405 764. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000002978 -0.000002004 2 9 0.000000291 -0.000001994 -0.000000358 3 9 -0.000000350 0.000001682 0.000000216 4 8 -0.000000204 0.000001453 0.000000502 5 7 0.000000219 -0.000000761 0.000002697 6 7 -0.000000265 -0.000000437 -0.000001247 7 7 -0.000000180 0.000000415 0.000003615 8 7 0.000000113 -0.000000511 0.000004708 9 7 -0.000000365 0.000001729 -0.000000230 10 6 -0.000000061 0.000000148 0.000000276 11 6 0.000000061 -0.000000266 -0.000001492 12 6 0.000000219 -0.000001192 0.000001176 13 6 -0.000000129 0.000000528 0.000000117 14 6 -0.000000178 0.000000993 -0.000002689 15 6 0.000000428 -0.000001020 -0.000001801 16 6 0.000000204 -0.000000509 -0.000000195 17 6 -0.000000318 0.000002060 0.000000436 18 6 0.000000038 -0.000001238 -0.000001592 19 6 -0.000000133 -0.000000201 -0.000000192 20 6 -0.000000380 0.000002444 0.000000465 21 6 0.000000422 -0.000001627 0.000003552 22 6 0.000000441 -0.000002870 -0.000001657 23 6 -0.000000041 0.000001286 0.000000305 24 6 0.000000142 -0.000000678 -0.000001266 25 6 0.000000067 0.000000472 0.000004811 26 6 0.000000337 -0.000001431 -0.000001605 27 6 -0.000000176 0.000000803 -0.000000714 28 6 0.000000065 -0.000000822 -0.000001472 29 6 -0.000000088 0.000001393 -0.000000295 30 6 -0.000000121 0.000000571 -0.000000693 31 6 -0.000000106 0.000001265 -0.000000526 32 1 0.000000191 -0.000001246 -0.000001909 33 1 0.000000178 -0.000001295 0.000001390 34 1 0.000000365 -0.000002221 0.000000871 35 1 -0.000000330 0.000001870 -0.000002339 36 1 -0.000000269 0.000001492 -0.000002681 37 1 -0.000000137 0.000000604 -0.000003867 38 1 -0.000000195 0.000001577 0.000001637 39 1 -0.000000443 0.000002927 0.000000641 40 1 0.000000187 -0.000001077 -0.000000270 41 1 -0.000000554 0.000003621 0.000000697 42 1 0.000000358 -0.000002497 0.000003222 43 1 0.000000578 -0.000003741 -0.000001917 44 1 -0.000000158 0.000001391 0.000005653 45 1 0.000000354 -0.000002592 -0.000002102 46 1 -0.000000248 0.000001417 -0.000000327 47 1 0.000000191 -0.000001484 -0.000001666 48 1 -0.000000402 0.000002547 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001546 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 0.000000062 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= 6.46D-11 DEPred=-8.51D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.64682013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00001 0.00001 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00000 0.00000 3.12243 D5 -2.84003 0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75446 -0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35949 -0.00000 0.00000 0.00000 0.00000 1.35949 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00001 0.00001 -1.02912 D11 1.05638 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0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.477683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707125 2.595516 2 9 0 -3.549908 -0.986265 1.770194 3 9 0 -6.992732 -0.953892 -1.394693 4 8 0 -0.814900 0.232486 -1.269211 5 7 0 -2.113605 2.018076 0.699686 6 7 0 1.554232 -1.055090 0.250577 7 7 0 -1.845300 2.724888 -0.422779 8 7 0 -3.653245 3.571437 0.626095 9 7 0 8.627945 0.999013 -1.668094 10 6 0 -1.513030 -0.224060 -0.137165 11 6 0 -0.879502 -1.583711 0.285854 12 6 0 -1.361789 0.816080 1.000597 13 6 0 -2.998514 -0.432732 -0.467579 14 6 0 -0.817888 -2.562553 -0.891206 15 6 0 0.487907 -1.412402 0.896632 16 6 0 -3.943216 -0.798718 0.489558 17 6 0 -3.470733 -0.253371 -1.767726 18 6 0 2.656780 -0.986628 1.076196 19 6 0 -5.286719 -0.979868 0.211876 20 6 0 -4.810250 -0.424924 -2.099536 21 6 0 -3.197498 2.528918 1.301386 22 6 0 2.414568 -1.304196 2.384053 23 6 0 -5.696305 -0.785223 -1.097865 24 6 0 3.951398 -0.574440 0.500168 25 6 0 -2.795516 3.643942 -0.420655 26 6 0 5.149789 -0.724773 1.208869 27 6 0 3.986539 -0.017703 -0.784041 28 6 0 6.354421 -0.319785 0.657001 29 6 0 5.185965 0.388769 -1.347121 30 6 0 6.375610 0.240340 -0.625639 31 6 0 7.621253 0.659703 -1.202541 32 1 0 -1.532488 -2.000856 1.057455 33 1 0 -0.306862 1.078871 1.099854 34 1 0 -1.726901 0.428175 1.950454 35 1 0 -0.157117 -2.177651 -1.668636 36 1 0 -1.813186 -2.713644 -1.315805 37 1 0 -0.436476 -3.528706 -0.552640 38 1 0 -1.008377 1.180256 -1.368680 39 1 0 -2.756863 0.021770 -2.534257 40 1 0 -5.984102 -1.260594 0.990654 41 1 0 -5.164515 -0.283281 -3.113215 42 1 0 -3.605925 2.119111 2.213735 43 1 0 3.099173 -1.311054 3.219132 44 1 0 -2.864385 4.390478 -1.198550 45 1 0 5.150988 -1.172796 2.196330 46 1 0 3.059639 0.093841 -1.333958 47 1 0 7.278030 -0.440866 1.211362 48 1 0 5.205170 0.821571 -2.340869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602026 4.266568 6.291967 0.000000 5 N 5.072390 3.497859 6.084809 2.958297 0.000000 6 N 2.560200 5.325994 8.704467 3.095222 4.806150 7 N 5.961598 4.635458 6.401101 2.826700 1.353329 8 N 7.156741 4.700244 5.976149 4.774618 2.188342 9 N 9.349088 12.808717 15.744654 9.482299 11.046527 10 C 3.851478 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113081 6.371223 2.391855 3.829769 12 C 3.662308 2.937447 6.370066 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126944 6.400780 2.820486 5.019161 15 C 1.745602 4.153149 7.837114 3.015599 4.309852 16 C 5.232675 1.352736 3.588040 3.734034 3.365406 17 C 6.249059 3.613902 3.610313 2.745546 3.617926 18 C 2.534772 6.245367 9.960897 4.363455 5.650361 19 C 6.540180 2.333433 2.343548 4.864215 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590837 21 C 5.939777 3.563773 5.814001 4.190267 1.340830 22 C 1.715963 6.004405 10.143911 5.112455 5.863355 23 C 7.495023 3.587925 1.340626 4.989309 4.891361 24 C 3.982237 7.619196 11.113436 5.147760 6.598879 25 C 7.097408 5.177620 6.301227 4.034962 2.088925 26 C 4.707195 8.721707 12.420622 6.529528 7.780705 27 C 4.968485 8.016250 11.036020 4.832371 6.599818 28 C 6.081089 9.988950 13.518804 7.444090 8.784924 29 C 6.286967 9.376772 12.252578 6.003406 7.754211 30 C 6.760404 10.283991 13.443593 7.219258 8.774030 31 C 8.191663 11.676523 14.704053 8.447227 10.011548 32 H 2.776256 2.367990 6.076466 3.303956 4.076458 33 H 3.337224 3.902754 7.419956 2.566503 2.075225 34 H 3.340732 2.314408 6.389765 3.352057 2.059550 35 H 4.386976 4.975538 6.949695 2.530016 5.200088 36 H 4.788842 3.939979 5.470891 3.111017 5.151857 37 H 3.828928 4.642523 7.093885 3.847498 5.928563 38 H 5.213360 4.583200 6.353564 0.972417 2.490303 39 H 6.455406 4.491477 4.493675 2.327222 3.854531 40 H 6.946829 2.570650 2.607926 5.835831 5.080854 41 H 8.349689 5.191227 2.597194 4.752422 5.398380 42 H 5.817860 3.137391 5.825338 4.845625 2.128279 43 H 2.453020 6.812869 11.102319 6.152049 6.678605 44 H 8.044387 6.180028 6.756036 4.636192 3.129739 45 H 4.441314 8.713322 12.665438 7.041067 8.074399 46 H 4.896161 7.381632 10.107007 3.877559 5.882248 47 H 6.782586 10.856058 14.515832 8.491300 9.721678 48 H 7.107838 9.839741 12.362699 6.143022 8.015052 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611705 10.687297 12.755716 0.000000 10 C 3.201414 2.981321 4.423674 10.328554 0.000000 11 C 2.490732 4.472018 5.863869 10.043900 1.558509 12 C 3.544995 2.429676 3.603195 10.341671 1.548958 13 C 4.650868 3.361915 4.202162 11.775639 1.536027 14 C 3.033656 5.406665 6.925842 10.124824 2.553497 15 C 1.296961 4.929692 6.485444 8.868650 2.546496 16 C 5.508609 4.201120 4.381893 12.881047 2.574649 17 C 5.474174 3.649786 4.515844 12.163733 2.547977 18 C 1.379111 6.024201 7.797113 6.865034 4.409204 19 C 6.841474 5.096211 4.853266 14.179849 3.864428 20 C 6.813720 4.639370 4.973794 13.520312 3.842253 21 C 6.043860 2.199906 1.323092 12.288186 3.533518 22 C 2.313861 6.500638 7.980011 7.767284 4.790539 23 C 7.379798 5.254223 5.111420 14.446204 4.328699 24 C 2.457585 6.733432 8.662260 5.389546 5.512616 25 C 6.438304 1.321959 1.355227 11.791828 4.084921 26 C 3.735701 7.968293 9.812770 4.831762 6.815840 27 C 2.839494 6.454662 8.557846 4.833002 5.541326 28 C 4.873158 8.813137 10.737596 3.509159 7.908013 29 C 4.222186 7.466629 9.599719 3.510362 6.834917 30 C 5.068686 8.590547 10.641475 2.595248 7.917381 31 C 6.469993 9.720527 11.787129 1.159870 9.238571 32 H 3.327666 4.962016 5.977804 10.939022 2.141144 33 H 2.956134 2.719297 4.199478 9.354073 2.163952 34 H 3.981896 3.304716 3.917248 10.983742 2.197568 35 H 2.805751 5.332636 7.109199 9.341761 2.828501 36 H 4.067414 5.511456 6.830742 11.087161 2.770796 37 H 3.275187 6.411636 7.883467 10.193537 3.500324 38 H 3.766395 1.995258 4.085609 9.642675 1.934789 39 H 5.244089 3.549103 4.836472 11.459454 2.711753 40 H 7.577363 5.917054 5.377203 15.022871 4.726188 41 H 7.553301 5.225391 5.578998 13.927117 4.711021 42 H 6.368419 3.227688 2.152230 12.883741 3.923951 43 H 3.356289 7.348480 8.726839 7.732316 5.806781 44 H 7.160891 2.101082 2.149990 11.991503 4.924090 45 H 4.091022 8.426133 10.123632 5.633804 7.124215 46 H 2.469219 5.640131 7.810141 5.651284 4.737370 47 H 5.836287 9.794262 11.659070 3.490958 8.896532 48 H 4.854564 7.550551 9.738386 3.492778 7.147298 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845165 4.491900 17 C 3.563913 3.640739 1.394828 3.624665 4.910497 18 C 3.672390 4.405039 5.888327 4.292731 2.217553 19 C 4.449006 4.387777 2.448857 4.867456 5.831147 20 C 4.741693 4.800292 2.438388 4.687054 6.166247 21 C 4.828884 2.528658 3.455460 6.032667 5.411102 22 C 3.915542 4.546471 6.180025 4.770698 2.436423 23 C 5.074825 5.075012 2.792775 5.196206 6.528081 24 C 4.939854 5.514883 7.018396 5.351131 3.585406 25 C 5.612363 3.474526 4.081995 6.530928 6.171120 26 C 6.159714 6.694643 8.324097 6.587938 4.722655 27 C 5.222587 5.699539 7.004524 5.437856 4.124352 28 C 7.352885 7.806930 9.420978 7.672613 5.972205 29 C 6.583858 6.969036 8.272494 6.705551 5.509120 30 C 7.536221 7.927387 9.399585 7.724840 6.301897 31 C 8.916898 9.250584 10.701076 9.038748 7.719118 32 H 1.093512 2.822677 2.633244 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181559 2.622860 34 H 2.745298 1.089039 2.864445 4.224428 3.066535 35 H 2.166711 4.187895 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019492 1.092498 2.726465 38 H 3.223911 2.423014 2.715577 3.777948 3.753981 39 H 3.749011 3.882313 2.129819 3.624633 4.935218 40 H 5.163147 5.067391 3.424257 5.650332 6.474471 41 H 5.621932 5.709008 3.422469 5.387538 7.021656 42 H 4.986080 2.864566 3.751039 6.271506 5.564692 43 H 4.950588 5.417267 7.179489 5.814164 3.496140 44 H 6.467932 4.457618 4.880130 7.254464 7.021471 45 H 6.339210 6.913875 8.605724 6.862346 4.846747 46 H 4.577641 5.051811 6.142402 4.720982 3.722647 47 H 8.289029 8.733316 10.412793 8.629383 6.866492 48 H 7.050410 7.368200 8.507815 7.059111 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505470 4.151534 6.832448 4.226518 4.784602 22 C 6.653273 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767526 1.475717 9.251502 9.140421 25 C 4.677920 4.178465 7.308234 5.290162 4.840813 26 C 9.121711 9.132126 2.510231 10.487124 10.499421 27 C 8.069266 7.525562 2.483457 9.376083 8.903924 28 C 10.310129 10.120147 3.780602 11.668333 11.500411 29 C 9.387517 8.690666 3.763105 10.676177 10.057463 30 C 10.430794 9.924645 4.269822 11.755860 11.302142 31 C 11.778248 11.143845 5.705176 13.088335 12.510927 32 H 2.753044 3.846056 4.310334 3.981416 4.816003 33 H 4.137737 4.473026 3.612481 5.461308 5.725207 34 H 2.924301 4.162970 4.688567 4.204467 5.161128 35 H 4.570974 3.833109 4.107391 5.593195 4.990929 36 H 3.385750 3.000773 5.355825 4.171957 3.851606 37 H 4.564672 4.627199 4.322442 5.532261 5.581778 38 H 3.997833 2.877103 4.909805 5.046633 4.191062 39 H 3.350238 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405918 4.636699 7.082449 4.054155 5.150419 43 H 7.570225 8.315715 2.212044 8.914957 9.572483 44 H 5.562495 4.717727 8.035609 6.057856 5.271268 45 H 9.260538 9.533791 2.740516 10.626430 10.873824 46 H 7.291217 6.553965 2.671807 8.555942 7.924038 47 H 11.250130 11.155538 4.655328 12.615959 12.533508 48 H 9.712344 8.761009 4.630357 10.947211 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881876 0.000000 23 C 4.794160 8.841909 0.000000 24 C 7.834506 2.538388 9.781427 0.000000 25 C 2.090525 7.713328 5.337668 8.010213 0.000000 26 C 8.959478 3.032856 11.088842 1.400356 9.212431 27 C 7.902194 3.763373 9.718284 1.400137 7.715955 28 C 9.988468 4.412960 12.186722 2.421563 10.029647 29 C 9.048607 4.946557 10.948251 2.421653 8.669403 30 C 10.029726 5.209000 12.124599 2.794299 9.784481 31 C 11.260949 6.620432 13.396123 4.229677 10.863982 32 H 4.832247 4.221901 4.843609 5.693701 5.970243 33 H 3.240220 3.838536 6.111539 4.607151 3.883933 34 H 2.645197 4.510087 5.149830 5.945725 4.135850 35 H 6.341666 4.878604 5.739969 4.914661 6.512262 36 H 6.020835 5.792184 4.341074 6.411270 6.495011 37 H 6.910532 4.658440 5.957329 5.393471 7.551779 38 H 3.706803 5.654384 5.090493 5.583092 3.187847 39 H 4.603488 7.258902 3.369686 7.386743 4.193917 40 H 4.714033 8.513585 2.161183 9.971235 6.017752 41 H 5.591629 9.418319 2.143918 9.810259 5.318376 42 H 1.080340 6.927797 4.875606 8.203941 3.149902 43 H 7.620445 1.079855 9.811901 2.943069 8.517475 44 H 3.134654 8.551708 5.900660 8.601799 1.080361 45 H 9.176101 2.745997 11.343091 2.161946 9.653834 46 H 7.212932 4.024205 8.803127 2.146125 6.907979 47 H 10.888728 5.076791 13.182735 3.404427 10.992064 48 H 9.315894 5.884830 11.089139 3.404744 8.698505 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804714 6.146842 8.074014 7.525284 8.390099 33 H 5.748047 4.815063 6.820928 6.052692 6.952402 34 H 7.011997 6.349778 8.218287 7.659196 8.504247 35 H 6.209198 4.755815 7.159636 5.936195 7.043511 36 H 7.668938 6.417763 8.736838 7.655982 8.732624 37 H 6.493944 5.651881 7.607674 6.898526 7.785599 38 H 6.942326 5.169729 7.782307 6.244741 7.480562 39 H 8.779719 6.966942 9.660036 8.039434 9.332345 40 H 11.148912 10.203333 12.378837 11.530654 12.554986 41 H 11.191970 9.446554 12.120304 10.521558 11.816797 42 H 9.260667 8.437899 10.372084 9.642153 10.546225 43 H 2.930854 4.299485 4.259551 5.300450 5.284328 44 H 9.807570 8.157146 10.517416 8.991323 10.145412 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266301 3.314917 0.000000 34 H 9.868281 2.595272 1.778606 0.000000 35 H 8.292820 3.058508 4.276902 4.727829 0.000000 36 H 10.020027 2.493837 4.742108 4.532871 1.776047 37 H 9.104512 2.475474 4.896661 4.856704 1.774496 38 H 8.646912 4.034885 2.568280 3.478298 3.477090 39 H 10.482639 4.300060 4.508517 4.619375 3.513607 40 H 13.914141 4.513238 6.141341 4.679414 6.470438 41 H 12.962089 5.791043 6.572838 6.161502 5.545222 42 H 11.825833 4.755024 3.634095 2.541518 6.740121 43 H 6.624522 5.157611 4.669492 5.284453 5.936724 44 H 11.129569 6.907435 4.773922 5.187480 7.119733 45 H 4.583949 6.830195 6.005031 7.066040 6.642566 46 H 4.598456 5.585180 4.269315 5.814646 3.952114 47 H 2.675067 8.948881 7.736448 9.076909 8.160406 48 H 2.675714 8.056719 6.502866 8.162342 6.180724 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813243 0.000000 39 H 3.139688 4.681547 2.399555 0.000000 40 H 4.982735 6.188880 6.023458 4.948185 0.000000 41 H 4.513176 6.280420 4.739075 2.495002 4.297512 42 H 6.247166 7.042447 4.523538 5.259579 4.309762 43 H 6.831119 5.625394 6.642786 8.316914 9.352782 44 H 7.182431 8.308153 3.712039 4.569604 6.816147 45 H 7.950411 6.657846 7.495594 9.291908 11.200518 46 H 5.623764 5.094715 4.210731 5.939495 9.435441 47 H 9.705787 8.494708 8.828884 10.721137 13.289274 48 H 7.925012 7.345124 6.299363 8.004439 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047899 0.000000 43 H 10.461524 7.598367 0.000000 44 H 5.549825 4.165655 9.358814 0.000000 45 H 11.635812 9.355238 2.296778 10.330607 0.000000 46 H 8.422866 7.817773 4.765073 7.319391 4.294304 47 H 13.173600 11.225806 4.717119 11.489915 2.455644 48 H 10.456940 10.003170 6.316401 8.897174 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192024733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770695095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3340 2795. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003060 -0.000001967 2 9 0.000000304 -0.000001997 -0.000000469 3 9 -0.000000204 0.000001652 0.000000258 4 8 -0.000000220 0.000001454 0.000000472 5 7 0.000000030 -0.000000733 0.000002772 6 7 0.000000313 -0.000000275 -0.000001438 7 7 0.000000138 0.000000549 0.000003596 8 7 0.000000130 -0.000000768 0.000004968 9 7 -0.000000176 0.000001769 -0.000000320 10 6 -0.000000025 0.000000176 0.000000031 11 6 0.000000018 -0.000000443 -0.000001569 12 6 0.000000131 -0.000001066 0.000001336 13 6 -0.000000073 0.000000562 0.000000182 14 6 -0.000000198 0.000001011 -0.000002673 15 6 -0.000000125 -0.000001064 -0.000001445 16 6 0.000000032 -0.000000530 -0.000000059 17 6 -0.000000292 0.000002024 0.000000436 18 6 0.000000308 -0.000001379 -0.000001453 19 6 0.000000162 -0.000000196 0.000000012 20 6 -0.000000341 0.000002451 0.000000439 21 6 0.000000261 -0.000001506 0.000003617 22 6 0.000000393 -0.000002642 -0.000001932 23 6 -0.000000313 0.000001324 0.000000163 24 6 0.000000047 -0.000000637 -0.000001228 25 6 -0.000000024 0.000000427 0.000004613 26 6 0.000000094 -0.000001518 -0.000001644 27 6 -0.000000092 0.000000806 -0.000000524 28 6 0.000000176 -0.000000915 -0.000001297 29 6 -0.000000362 0.000001474 -0.000000420 30 6 -0.000000111 0.000000597 -0.000000775 31 6 -0.000000269 0.000001219 -0.000000446 32 1 0.000000147 -0.000001204 -0.000001936 33 1 0.000000237 -0.000001276 0.000001401 34 1 0.000000349 -0.000002241 0.000000904 35 1 -0.000000312 0.000001887 -0.000002368 36 1 -0.000000261 0.000001509 -0.000002675 37 1 -0.000000152 0.000000614 -0.000003834 38 1 -0.000000242 0.000001512 0.000001617 39 1 -0.000000429 0.000002908 0.000000594 40 1 0.000000141 -0.000001074 -0.000000295 41 1 -0.000000545 0.000003594 0.000000679 42 1 0.000000460 -0.000002499 0.000003103 43 1 0.000000541 -0.000003757 -0.000001964 44 1 -0.000000124 0.000001398 0.000005599 45 1 0.000000386 -0.000002653 -0.000002185 46 1 -0.000000209 0.000001486 -0.000000312 47 1 0.000000229 -0.000001563 -0.000001704 48 1 -0.000000384 0.000002594 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000001548 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 0.000000063 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 6.82D-11 DEPred=-3.48D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.53756651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46855 0.53145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.009806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707117 2.595521 2 9 0 -3.549907 -0.986260 1.770198 3 9 0 -6.992730 -0.953906 -1.394691 4 8 0 -0.814901 0.232486 -1.269211 5 7 0 -2.113608 2.018081 0.699679 6 7 0 1.554233 -1.055084 0.250581 7 7 0 -1.845300 2.724891 -0.422787 8 7 0 -3.653255 3.571435 0.626074 9 7 0 8.627948 0.999005 -1.668094 10 6 0 -1.513031 -0.224058 -0.137164 11 6 0 -0.879501 -1.583706 0.285860 12 6 0 -1.361791 0.816087 1.000595 13 6 0 -2.998513 -0.432733 -0.467577 14 6 0 -0.817887 -2.562553 -0.891196 15 6 0 0.487907 -1.412395 0.896637 16 6 0 -3.943215 -0.798718 0.489561 17 6 0 -3.470733 -0.253376 -1.767725 18 6 0 2.656782 -0.986623 1.076199 19 6 0 -5.286718 -0.979872 0.211879 20 6 0 -4.810250 -0.424934 -2.099535 21 6 0 -3.197507 2.528919 1.301371 22 6 0 2.414571 -1.304189 2.384056 23 6 0 -5.696304 -0.785232 -1.097863 24 6 0 3.951399 -0.574438 0.500169 25 6 0 -2.795520 3.643941 -0.420670 26 6 0 5.149795 -0.724815 1.208853 27 6 0 3.986535 -0.017659 -0.784022 28 6 0 6.354429 -0.319829 0.656984 29 6 0 5.185961 0.388811 -1.347102 30 6 0 6.375612 0.240338 -0.625638 31 6 0 7.621255 0.659698 -1.202541 32 1 0 -1.532487 -2.000849 1.057463 33 1 0 -0.306865 1.078879 1.099852 34 1 0 -1.726904 0.428184 1.950453 35 1 0 -0.157116 -2.177654 -1.668627 36 1 0 -1.813185 -2.713645 -1.315795 37 1 0 -0.436475 -3.528704 -0.552626 38 1 0 -1.008377 1.180255 -1.368683 39 1 0 -2.756863 0.021764 -2.534257 40 1 0 -5.984100 -1.260597 0.990657 41 1 0 -5.164514 -0.283295 -3.113215 42 1 0 -3.605938 2.119112 2.213718 43 1 0 3.099177 -1.311045 3.219134 44 1 0 -2.864387 4.390474 -1.198568 45 1 0 5.150998 -1.172873 2.196297 46 1 0 3.059630 0.093917 -1.333925 47 1 0 7.278042 -0.440945 1.211330 48 1 0 5.205162 0.821645 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072395 3.497860 6.084811 2.958296 0.000000 6 N 2.560200 5.325994 8.704466 3.095222 4.806151 7 N 5.961601 4.635461 6.401108 2.826701 1.353329 8 N 7.156748 4.700243 5.976144 4.774615 2.188342 9 N 9.349087 12.808719 15.744656 9.482302 11.046533 10 C 3.851480 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113079 6.371222 2.391856 3.829769 12 C 3.662313 2.937447 6.370066 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126942 6.400776 2.820487 5.019161 15 C 1.745602 4.153148 7.837113 3.015599 4.309853 16 C 5.232677 1.352736 3.588040 3.734034 3.365407 17 C 6.249060 3.613902 3.610313 2.745546 3.617926 18 C 2.534771 6.245368 9.960896 4.363457 5.650366 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397007 4.108330 2.353686 4.133334 4.590838 21 C 5.939784 3.563771 5.813995 4.190264 1.340830 22 C 1.715963 6.004407 10.143912 5.112458 5.863362 23 C 7.495024 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619197 11.113436 5.147762 6.598884 25 C 7.097413 5.177621 6.301229 4.034960 2.088925 26 C 4.707195 8.721713 12.420622 6.529535 7.780730 27 C 4.968483 8.016245 11.036020 4.832367 6.599800 28 C 6.081089 9.988956 13.518805 7.444096 8.784947 29 C 6.286966 9.376767 12.252579 6.003404 7.754196 30 C 6.760403 10.283992 13.443594 7.219260 8.774035 31 C 8.191661 11.676524 14.704055 8.447230 10.011554 32 H 2.776256 2.367988 6.076463 3.303956 4.076458 33 H 3.337229 3.902753 7.419956 2.566504 2.075225 34 H 3.340739 2.314408 6.389764 3.352057 2.059550 35 H 4.386974 4.975537 6.949693 2.530017 5.200089 36 H 4.788841 3.939976 5.470887 3.111017 5.151856 37 H 3.828925 4.642519 7.093880 3.847499 5.928563 38 H 5.213362 4.583201 6.353566 0.972417 2.490303 39 H 6.455407 4.491476 4.493675 2.327222 3.854530 40 H 6.946830 2.570650 2.607926 5.835831 5.080856 41 H 8.349690 5.191227 2.597194 4.752422 5.398380 42 H 5.817869 3.137385 5.825326 4.845621 2.128279 43 H 2.453021 6.812871 11.102321 6.152052 6.678612 44 H 8.044392 6.180031 6.756041 4.636190 3.129739 45 H 4.441315 8.713331 12.665437 7.041075 8.074439 46 H 4.896158 7.381621 10.107006 3.877548 5.882205 47 H 6.782587 10.856066 14.515833 8.491309 9.721712 48 H 7.107836 9.839733 12.362700 6.143016 8.015023 6 7 8 9 10 6 N 0.000000 7 N 5.128202 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611704 10.687300 12.755726 0.000000 10 C 3.201414 2.981322 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863867 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341675 1.548958 13 C 4.650867 3.361918 4.202157 11.775641 1.536027 14 C 3.033656 5.406667 6.925838 10.124824 2.553497 15 C 1.296961 4.929692 6.485444 8.868650 2.546496 16 C 5.508609 4.201125 4.381889 12.881049 2.574649 17 C 5.474173 3.649790 4.515836 12.163735 2.547977 18 C 1.379111 6.024204 7.797120 6.865034 4.409205 19 C 6.841473 5.096217 4.853262 14.179851 3.864428 20 C 6.813719 4.639376 4.973786 13.520314 3.842252 21 C 6.043862 2.199906 1.323092 12.288195 3.533514 22 C 2.313861 6.500642 7.980021 7.767283 4.790542 23 C 7.379797 5.254229 5.111414 14.446206 4.328699 24 C 2.457585 6.733434 8.662268 5.389545 5.512618 25 C 6.438304 1.321959 1.355227 11.791835 4.084920 26 C 3.735697 7.968317 9.812802 4.831762 6.815847 27 C 2.839498 6.454639 8.557825 4.833001 5.541322 28 C 4.873156 8.813159 10.737627 3.509159 7.908019 29 C 4.222189 7.466610 9.599702 3.510362 6.834914 30 C 5.068685 8.590549 10.641483 2.595248 7.917383 31 C 6.469993 9.720530 11.787139 1.159870 9.238573 32 H 3.327667 4.962016 5.977801 10.939023 2.141144 33 H 2.956137 2.719295 4.199479 9.354079 2.163952 34 H 3.981898 3.304716 3.917248 10.983746 2.197568 35 H 2.805750 5.332638 7.109196 9.341761 2.828502 36 H 4.067414 5.511458 6.830736 11.087161 2.770796 37 H 3.275188 6.411637 7.883462 10.193537 3.500324 38 H 3.766395 1.995259 4.085606 9.642679 1.934789 39 H 5.244089 3.549106 4.836463 11.459457 2.711753 40 H 7.577362 5.917060 5.377201 15.022873 4.726188 41 H 7.553300 5.225396 5.578990 13.927120 4.711021 42 H 6.368421 3.227688 2.152230 12.883752 3.923946 43 H 3.356289 7.348484 8.726850 7.732312 5.806784 44 H 7.160890 2.101082 2.149991 11.991509 4.924089 45 H 4.091016 8.426170 10.123682 5.633805 7.124224 46 H 2.469227 5.640082 7.810093 5.651285 4.737359 47 H 5.836283 9.794295 11.659116 3.490957 8.896541 48 H 4.854569 7.550515 9.738350 3.492778 7.147292 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491899 17 C 3.563912 3.640739 1.394828 3.624664 4.910497 18 C 3.672389 4.405044 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741692 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455453 6.032663 5.411103 22 C 3.915542 4.546477 6.180027 4.770696 2.436423 23 C 5.074824 5.075012 2.792774 5.196203 6.528080 24 C 4.939854 5.514887 7.018397 5.351130 3.585406 25 C 5.612362 3.474526 4.081994 6.530926 6.171120 26 C 6.159710 6.694663 8.324101 6.587922 4.722652 27 C 5.222591 5.699525 7.004522 5.437871 4.124354 28 C 7.352881 7.806947 9.420983 7.672600 5.972203 29 C 6.583861 6.969025 8.272492 6.705565 5.509121 30 C 7.536221 7.927391 9.399587 7.724839 6.301897 31 C 8.916898 9.250589 10.701078 9.038748 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223911 2.423014 2.715578 3.777948 3.753982 39 H 3.749011 3.882313 2.129819 3.624634 4.935218 40 H 5.163145 5.067391 3.424257 5.650329 6.474470 41 H 5.621932 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751030 6.271500 5.564693 43 H 4.950588 5.417273 7.179492 5.814162 3.496140 44 H 6.467931 4.457618 4.880130 7.254463 7.021471 45 H 6.339202 6.913906 8.605729 6.862319 4.846741 46 H 4.577650 5.051779 6.142395 4.721015 3.722652 47 H 8.289024 8.733342 10.412799 8.629363 6.866489 48 H 7.050417 7.368179 8.507812 7.059134 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505465 4.151526 6.832455 4.226512 4.784594 22 C 6.653274 7.278619 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251502 9.140422 25 C 4.677921 4.178463 7.308238 5.290164 4.840812 26 C 9.121715 9.132129 2.510230 10.487126 10.499421 27 C 8.069263 7.525562 2.483457 9.376081 8.903924 28 C 10.310133 10.120150 3.780602 11.668336 11.500412 29 C 9.387514 8.690666 3.763104 10.676175 10.057464 30 C 10.430795 9.924647 4.269822 11.755861 11.302144 31 C 11.778250 11.143848 5.705176 13.088336 12.510929 32 H 2.753043 3.846056 4.310334 3.981414 4.816002 33 H 4.137737 4.473026 3.612487 5.461308 5.725208 34 H 2.924300 4.162969 4.688572 4.204466 5.161127 35 H 4.570972 3.833109 4.107389 5.593192 4.990928 36 H 3.385747 3.000772 5.355823 4.171953 3.851603 37 H 4.564669 4.627197 4.322440 5.532257 5.581775 38 H 3.997834 2.877104 4.909807 5.046635 4.191063 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405908 4.636688 7.082457 4.054144 5.150407 43 H 7.570227 8.315717 2.212043 8.914959 9.572485 44 H 5.562497 4.717727 8.035612 6.057860 5.271269 45 H 9.260543 9.533792 2.740515 10.626433 10.873824 46 H 7.291210 6.553963 2.671806 8.555936 7.924037 47 H 11.250137 11.155542 4.655327 12.615964 12.533510 48 H 9.712339 8.761009 4.630357 10.947208 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794153 8.841910 0.000000 24 C 7.834514 2.538387 9.781427 0.000000 25 C 2.090525 7.713335 5.337669 8.010218 0.000000 26 C 8.959509 3.032858 11.088844 1.400356 9.212459 27 C 7.902176 3.763369 9.718284 1.400137 7.715932 28 C 9.988497 4.412961 12.186724 2.421563 10.029674 29 C 9.048592 4.946554 10.948251 2.421653 8.669383 30 C 10.029734 5.208998 12.124600 2.794299 9.784487 31 C 11.260958 6.620430 13.396125 4.229676 10.863988 32 H 4.832244 4.221901 4.843607 5.693701 5.970241 33 H 3.240222 3.838543 6.111539 4.607156 3.883933 34 H 2.645197 4.510094 5.149829 5.945730 4.135850 35 H 6.341663 4.878602 5.739967 4.914659 6.512261 36 H 6.020829 5.792183 4.341070 6.411268 6.495008 37 H 6.910528 4.658437 5.957325 5.393469 7.551777 38 H 3.706800 5.654387 5.090495 5.583095 3.187845 39 H 4.603481 7.258904 3.369686 7.386744 4.193914 40 H 4.714030 8.513586 2.161183 9.971236 6.017755 41 H 5.591621 9.418320 2.143918 9.810260 5.318375 42 H 1.080340 6.927809 4.875594 8.203951 3.149902 43 H 7.620457 1.079855 9.811902 2.943067 8.517483 44 H 3.134654 8.551713 5.900664 8.601803 1.080361 45 H 9.176148 2.746003 11.343091 2.161946 9.653878 46 H 7.212890 4.024200 8.803125 2.146125 6.907929 47 H 10.888771 5.076793 13.182737 3.404427 10.992105 48 H 9.315863 5.884826 11.089139 3.404744 8.698466 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748072 4.815045 6.820949 6.052679 6.952407 34 H 7.012016 6.349765 8.218305 7.659186 8.504251 35 H 6.209182 4.755833 7.159622 5.936210 7.043510 36 H 7.668923 6.417778 8.736826 7.655995 8.732624 37 H 6.493922 5.651902 7.607655 6.898544 7.785598 38 H 6.942339 5.169718 7.782319 6.244733 7.480565 39 H 8.779721 6.966943 9.660038 8.039435 9.332347 40 H 11.148915 10.203330 12.378840 11.530652 12.554987 41 H 11.191970 9.446555 12.120305 10.521560 11.816799 42 H 9.260698 8.437884 10.372114 9.642141 10.546234 43 H 2.930859 4.299478 4.259553 5.300443 5.284324 44 H 9.807598 8.157121 10.517443 8.991301 10.145416 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266306 3.314916 0.000000 34 H 9.868286 2.595271 1.778606 0.000000 35 H 8.292820 3.058508 4.276904 4.727829 0.000000 36 H 10.020026 2.493837 4.742108 4.532870 1.776047 37 H 9.104511 2.475473 4.896662 4.856704 1.774496 38 H 8.646915 4.034885 2.568280 3.478298 3.477092 39 H 10.482641 4.300060 4.508518 4.619374 3.513608 40 H 13.914142 4.513236 6.141341 4.679413 6.470435 41 H 12.962091 5.791042 6.572838 6.161501 5.545221 42 H 11.825844 4.755019 3.634097 2.541518 6.740117 43 H 6.624518 5.157612 4.669498 5.284461 5.936722 44 H 11.129574 6.907435 4.773921 5.187480 7.119732 45 H 4.583949 6.830187 6.005069 7.066071 6.642537 46 H 4.598456 5.585187 4.269274 5.814618 3.952153 47 H 2.675067 8.948877 7.736479 9.076935 8.160385 48 H 2.675714 8.056725 6.502841 8.162323 6.180751 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813244 0.000000 39 H 3.139688 4.681547 2.399556 0.000000 40 H 4.982731 6.188875 6.023459 4.948185 0.000000 41 H 4.513173 6.280418 4.739076 2.495003 4.297512 42 H 6.247157 7.042441 4.523535 5.259569 4.309753 43 H 6.831117 5.625391 6.642789 8.316916 9.352784 44 H 7.182429 8.308152 3.712037 4.569602 6.816152 45 H 7.950384 6.657806 7.495612 9.291909 11.200521 46 H 5.623794 5.094758 4.210703 5.939494 9.435435 47 H 9.705768 8.494679 8.828902 10.721140 13.289279 48 H 7.925035 7.345155 6.299346 8.004440 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047887 0.000000 43 H 10.461525 7.598382 0.000000 44 H 5.549826 4.165655 9.358820 0.000000 45 H 11.635810 9.355287 2.296793 10.330651 0.000000 46 H 8.422868 7.817735 4.765063 7.319338 4.294304 47 H 13.173600 11.225849 4.717125 11.489956 2.455646 48 H 10.456943 10.003143 6.316392 8.897132 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191309067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769979282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000501 -0.000002983 -0.000001942 2 9 0.000000335 -0.000002012 -0.000000312 3 9 -0.000000162 0.000001673 0.000000271 4 8 -0.000000174 0.000001371 0.000000536 5 7 0.000000217 -0.000001053 0.000003045 6 7 0.000000002 -0.000000325 -0.000001459 7 7 0.000000136 0.000000638 0.000003119 8 7 0.000000521 -0.000000965 0.000004766 9 7 -0.000000299 0.000001744 -0.000000259 10 6 0.000000063 0.000000166 -0.000000000 11 6 0.000000021 -0.000000361 -0.000001590 12 6 0.000000293 -0.000001354 0.000001279 13 6 0.000000043 0.000000603 0.000000173 14 6 -0.000000186 0.000001018 -0.000002691 15 6 0.000000182 -0.000001046 -0.000001585 16 6 -0.000000090 -0.000000559 -0.000000053 17 6 -0.000000418 0.000002043 0.000000261 18 6 0.000000119 -0.000001314 -0.000001439 19 6 0.000000003 -0.000000186 -0.000000131 20 6 -0.000000388 0.000002429 0.000000526 21 6 -0.000000180 -0.000000965 0.000003495 22 6 0.000000369 -0.000002821 -0.000001755 23 6 -0.000000231 0.000001322 0.000000172 24 6 0.000000158 -0.000000651 -0.000001197 25 6 -0.000000377 0.000000631 0.000005039 26 6 0.000000249 -0.000001485 -0.000001603 27 6 -0.000000157 0.000000813 -0.000000666 28 6 0.000000073 -0.000000836 -0.000001371 29 6 -0.000000148 0.000001412 -0.000000394 30 6 -0.000000085 0.000000602 -0.000000754 31 6 -0.000000206 0.000001227 -0.000000482 32 1 0.000000132 -0.000001216 -0.000001889 33 1 0.000000272 -0.000001248 0.000001390 34 1 0.000000320 -0.000002235 0.000000945 35 1 -0.000000319 0.000001886 -0.000002357 36 1 -0.000000273 0.000001502 -0.000002680 37 1 -0.000000145 0.000000615 -0.000003844 38 1 -0.000000260 0.000001564 0.000001650 39 1 -0.000000419 0.000002909 0.000000612 40 1 0.000000173 -0.000001066 -0.000000289 41 1 -0.000000529 0.000003603 0.000000704 42 1 0.000000498 -0.000002542 0.000003135 43 1 0.000000536 -0.000003752 -0.000001971 44 1 -0.000000091 0.000001311 0.000005647 45 1 0.000000361 -0.000002563 -0.000002139 46 1 -0.000000249 0.000001402 -0.000000358 47 1 0.000000206 -0.000001470 -0.000001656 48 1 -0.000000395 0.000002522 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001546 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 0.000000080 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -7.82D-11 DEPred=-3.01D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.13205877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45753 0.54247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02467 -0.00000 -0.00000 -0.00000 -0.00000 0.02467 D103 0.00955 0.00000 -0.00000 0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11860 D105 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 -0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.193152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760042 -1.707119 2.595517 2 9 0 -3.549907 -0.986257 1.770197 3 9 0 -6.992730 -0.953903 -1.394691 4 8 0 -0.814902 0.232490 -1.269213 5 7 0 -2.113609 2.018079 0.699684 6 7 0 1.554233 -1.055085 0.250578 7 7 0 -1.845306 2.724891 -0.422781 8 7 0 -3.653257 3.571432 0.626089 9 7 0 8.627950 0.999001 -1.668094 10 6 0 -1.513030 -0.224056 -0.137166 11 6 0 -0.879501 -1.583706 0.285855 12 6 0 -1.361790 0.816086 1.000595 13 6 0 -2.998513 -0.432731 -0.467578 14 6 0 -0.817886 -2.562549 -0.891204 15 6 0 0.487907 -1.412396 0.896633 16 6 0 -3.943215 -0.798715 0.489560 17 6 0 -3.470733 -0.253375 -1.767727 18 6 0 2.656782 -0.986624 1.076198 19 6 0 -5.286718 -0.979868 0.211878 20 6 0 -4.810250 -0.424933 -2.099536 21 6 0 -3.197506 2.528916 1.301382 22 6 0 2.414569 -1.304190 2.384054 23 6 0 -5.696304 -0.785229 -1.097864 24 6 0 3.951400 -0.574439 0.500169 25 6 0 -2.795527 3.643941 -0.420659 26 6 0 5.149793 -0.724793 1.208862 27 6 0 3.986540 -0.017684 -0.784032 28 6 0 6.354426 -0.319808 0.656994 29 6 0 5.185967 0.388785 -1.347112 30 6 0 6.375613 0.240335 -0.625638 31 6 0 7.621257 0.659694 -1.202541 32 1 0 -1.532487 -2.000851 1.057456 33 1 0 -0.306863 1.078879 1.099850 34 1 0 -1.726900 0.428180 1.950454 35 1 0 -0.157114 -2.177648 -1.668633 36 1 0 -1.813183 -2.713640 -1.315804 37 1 0 -0.436475 -3.528701 -0.552636 38 1 0 -1.008381 1.180259 -1.368683 39 1 0 -2.756863 0.021764 -2.534259 40 1 0 -5.984100 -1.260593 0.990657 41 1 0 -5.164514 -0.283294 -3.113216 42 1 0 -3.605932 2.119107 2.213731 43 1 0 3.099174 -1.311048 3.219133 44 1 0 -2.864398 4.390475 -1.198556 45 1 0 5.150993 -1.172832 2.196315 46 1 0 3.059637 0.093876 -1.333943 47 1 0 7.278037 -0.440907 1.211348 48 1 0 5.205170 0.821601 -2.340854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602028 4.266568 6.291966 0.000000 5 N 5.072392 3.497854 6.084810 2.958298 0.000000 6 N 2.560200 5.325995 8.704467 3.095224 4.806153 7 N 5.961601 4.635454 6.401103 2.826702 1.353329 8 N 7.156743 4.700233 5.976144 4.774617 2.188342 9 N 9.349088 12.808719 15.744658 9.482304 11.046537 10 C 3.851479 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113082 6.371221 2.391856 3.829769 12 C 3.662309 2.937445 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126946 6.400777 2.820486 5.019161 15 C 1.745602 4.153149 7.837112 3.015601 4.309853 16 C 5.232675 1.352736 3.588040 3.734034 3.365404 17 C 6.249058 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245368 9.960896 4.363459 5.650366 19 C 6.540179 2.333433 2.343548 4.864214 4.392524 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939778 3.563764 5.813998 4.190266 1.340830 22 C 1.715963 6.004405 10.143910 5.112458 5.863359 23 C 7.495022 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619197 11.113437 5.147764 6.598886 25 C 7.097410 5.177612 6.301224 4.034962 2.088925 26 C 4.707195 8.721710 12.420622 6.529535 7.780721 27 C 4.968484 8.016249 11.036022 4.832372 6.599815 28 C 6.081089 9.988953 13.518805 7.444096 8.784940 29 C 6.286967 9.376771 12.252581 6.003409 7.754210 30 C 6.760403 10.283992 13.443595 7.219263 8.774038 31 C 8.191662 11.676525 14.704056 8.447232 10.011558 32 H 2.776256 2.367991 6.076462 3.303956 4.076457 33 H 3.337228 3.902753 7.419957 2.566503 2.075225 34 H 3.340732 2.314407 6.389767 3.352057 2.059550 35 H 4.386975 4.975541 6.949694 2.530017 5.200089 36 H 4.788842 3.939982 5.470887 3.111016 5.151856 37 H 3.828927 4.642524 7.093880 3.847499 5.928563 38 H 5.213363 4.583199 6.353563 0.972417 2.490304 39 H 6.455405 4.491477 4.493675 2.327222 3.854535 40 H 6.946828 2.570650 2.607926 5.835831 5.080852 41 H 8.349688 5.191227 2.597194 4.752422 5.398384 42 H 5.817860 3.137379 5.825333 4.845624 2.128279 43 H 2.453020 6.812869 11.102318 6.152052 6.678609 44 H 8.044390 6.180021 6.756032 4.636192 3.129738 45 H 4.441314 8.713326 12.665436 7.041073 8.074420 46 H 4.896159 7.381628 10.107009 3.877558 5.882234 47 H 6.782586 10.856062 14.515833 8.491307 9.721699 48 H 7.107837 9.839739 12.362703 6.143023 8.015046 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611704 10.687310 12.755734 0.000000 10 C 3.201415 2.981321 4.423671 10.328557 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341676 1.548958 13 C 4.650868 3.361915 4.202157 11.775642 1.536027 14 C 3.033656 5.406666 6.925839 10.124822 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508610 4.201118 4.381884 12.881050 2.574649 17 C 5.474174 3.649789 4.515841 12.163737 2.547977 18 C 1.379111 6.024208 7.797119 6.865034 4.409206 19 C 6.841474 5.096210 4.853257 14.179852 3.864428 20 C 6.813719 4.639374 4.973791 13.520316 3.842252 21 C 6.043862 2.199907 1.323091 12.288199 3.533516 22 C 2.313861 6.500643 7.980016 7.767284 4.790541 23 C 7.379797 5.254224 5.111414 14.446207 4.328699 24 C 2.457585 6.733440 8.662270 5.389545 5.512618 25 C 6.438309 1.321959 1.355227 11.791846 4.084920 26 C 3.735699 7.968312 9.812791 4.831762 6.815845 27 C 2.839496 6.454661 8.557844 4.833001 5.541326 28 C 4.873157 8.813156 10.737618 3.509159 7.908017 29 C 4.222187 7.466631 9.599721 3.510362 6.834918 30 C 5.068685 8.590558 10.641489 2.595248 7.917383 31 C 6.469993 9.720539 11.787145 1.159870 9.238574 32 H 3.327667 4.962015 5.977799 10.939022 2.141144 33 H 2.956137 2.719296 4.199479 9.354079 2.163952 34 H 3.981895 3.304716 3.917248 10.983744 2.197569 35 H 2.805750 5.332639 7.109198 9.341759 2.828502 36 H 4.067414 5.511456 6.830737 11.087158 2.770796 37 H 3.275187 6.411637 7.883463 10.193534 3.500324 38 H 3.766399 1.995260 4.085609 9.642685 1.934789 39 H 5.244089 3.549109 4.836473 11.459459 2.711753 40 H 7.577363 5.917052 5.377193 15.022874 4.726189 41 H 7.553300 5.225396 5.578998 13.927122 4.711021 42 H 6.368419 3.227688 2.152230 12.883752 3.923948 43 H 3.356289 7.348485 8.726845 7.732314 5.806782 44 H 7.160896 2.101082 2.149990 11.991524 4.924089 45 H 4.091019 8.426157 10.123660 5.633804 7.124220 46 H 2.469222 5.640117 7.810127 5.651285 4.737367 47 H 5.836285 9.794286 11.659099 3.490958 8.896537 48 H 4.854566 7.550545 9.738381 3.492778 7.147297 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845166 4.491899 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672390 4.405042 5.888328 4.292730 2.217553 19 C 4.449006 4.387777 2.448857 4.867456 5.831146 20 C 4.741691 4.800294 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455455 6.032664 5.411102 22 C 3.915542 4.546473 6.180026 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196204 6.528080 24 C 4.939854 5.514886 7.018398 5.351130 3.585406 25 C 5.612362 3.474526 4.081992 6.530926 6.171121 26 C 6.159712 6.694654 8.324100 6.587930 4.722654 27 C 5.222589 5.699535 7.004525 5.437861 4.124353 28 C 7.352883 7.806940 9.420982 7.672605 5.972204 29 C 6.583859 6.969034 8.272495 6.705556 5.509120 30 C 7.536221 7.927391 9.399588 7.724838 6.301897 31 C 8.916898 9.250589 10.701079 9.038746 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745297 1.089040 2.864445 4.224428 3.066534 35 H 2.166711 4.187896 3.544125 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753984 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163146 5.067391 3.424257 5.650333 6.474471 41 H 5.621930 5.709010 3.422469 5.387534 7.021654 42 H 4.986076 2.864565 3.751033 6.271501 5.564690 43 H 4.950588 5.417269 7.179490 5.814163 3.496140 44 H 6.467931 4.457618 4.880126 7.254463 7.021473 45 H 6.339206 6.913890 8.605727 6.862333 4.846744 46 H 4.577645 5.051799 6.142401 4.720996 3.722649 47 H 8.289026 8.733330 10.412797 8.629372 6.866491 48 H 7.050413 7.368194 8.507816 7.059120 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505462 4.151533 6.832453 4.226511 4.784601 22 C 6.653273 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251503 9.140422 25 C 4.677914 4.178465 7.308241 5.290156 4.840812 26 C 9.121713 9.132129 2.510231 10.487125 10.499422 27 C 8.069266 7.525564 2.483457 9.376083 8.903926 28 C 10.310132 10.120150 3.780602 11.668335 11.500413 29 C 9.387517 8.690669 3.763105 10.676178 10.057466 30 C 10.430796 9.924648 4.269822 11.755862 11.302145 31 C 11.778251 11.143849 5.705176 13.088337 12.510930 32 H 2.753043 3.846053 4.310334 3.981414 4.815999 33 H 4.137737 4.473027 3.612486 5.461308 5.725208 34 H 2.924301 4.162972 4.688567 4.204468 5.161130 35 H 4.570975 3.833108 4.107389 5.593195 4.990928 36 H 3.385751 3.000768 5.355823 4.171956 3.851600 37 H 4.564671 4.627195 4.322441 5.532259 5.581773 38 H 3.997832 2.877103 4.909811 5.046632 4.191061 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405909 4.636696 7.082452 4.054147 5.150416 43 H 7.570225 8.315715 2.212043 8.914956 9.572483 44 H 5.562489 4.717727 8.035617 6.057850 5.271267 45 H 9.260540 9.533792 2.740516 10.626431 10.873824 46 H 7.291215 6.553967 2.671807 8.555941 7.924040 47 H 11.250134 11.155542 4.655327 12.615962 12.533510 48 H 9.712344 8.761012 4.630357 10.947212 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881880 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834514 2.538387 9.781428 0.000000 25 C 2.090525 7.713334 5.337664 8.010223 0.000000 26 C 8.959496 3.032857 11.088843 1.400356 9.212453 27 C 7.902191 3.763371 9.718286 1.400137 7.715955 28 C 9.988487 4.412960 12.186724 2.421563 10.029670 29 C 9.048607 4.946556 10.948253 2.421653 8.669406 30 C 10.029736 5.208999 12.124602 2.794299 9.784496 31 C 11.260961 6.620431 13.396126 4.229676 10.863998 32 H 4.832243 4.221901 4.843605 5.693701 5.970240 33 H 3.240221 3.838541 6.111540 4.607156 3.883933 34 H 2.645197 4.510087 5.149832 5.945726 4.135850 35 H 6.341665 4.878602 5.739968 4.914659 6.512262 36 H 6.020831 5.792184 4.341071 6.411268 6.495007 37 H 6.910528 4.658439 5.957325 5.393469 7.551777 38 H 3.706804 5.654389 5.090493 5.583099 3.187847 39 H 4.603490 7.258903 3.369686 7.386745 4.193920 40 H 4.714025 8.513584 2.161183 9.971236 6.017745 41 H 5.591630 9.418318 2.143918 9.810260 5.318377 42 H 1.080340 6.927800 4.875601 8.203947 3.149902 43 H 7.620450 1.079855 9.811900 2.943068 8.517482 44 H 3.134654 8.551714 5.900657 8.601811 1.080361 45 H 9.176125 2.746000 11.343091 2.161946 9.653861 46 H 7.212918 4.024202 8.803128 2.146125 6.907966 47 H 10.888753 5.076792 13.182737 3.404427 10.992093 48 H 9.315888 5.884828 11.089142 3.404744 8.698500 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074012 7.525286 8.390099 33 H 5.748061 4.815057 6.820940 6.052688 6.952407 34 H 7.012004 6.349772 8.218294 7.659191 8.504249 35 H 6.209189 4.755821 7.159628 5.936200 7.043508 36 H 7.668930 6.417768 8.736831 7.655986 8.732622 37 H 6.493933 5.651889 7.607663 6.898532 7.785596 38 H 6.942338 5.169730 7.782319 6.244744 7.480571 39 H 8.779721 6.966945 9.660039 8.039438 9.332348 40 H 11.148913 10.203333 12.378839 11.530655 12.554987 41 H 11.191971 9.446557 12.120306 10.521562 11.816800 42 H 9.260682 8.437895 10.372101 9.642152 10.546233 43 H 2.930856 4.299482 4.259552 5.300447 5.284326 44 H 9.807594 8.157147 10.517441 8.991328 10.145428 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266306 3.314918 0.000000 34 H 9.868283 2.595271 1.778606 0.000000 35 H 8.292817 3.058508 4.276903 4.727828 0.000000 36 H 10.020024 2.493837 4.742108 4.532871 1.776047 37 H 9.104509 2.475473 4.896663 4.856703 1.774496 38 H 8.646921 4.034885 2.568280 3.478299 3.477092 39 H 10.482643 4.300056 4.508519 4.619377 3.513604 40 H 13.914143 4.513237 6.141341 4.679415 6.470439 41 H 12.962093 5.791039 6.572839 6.161505 5.545219 42 H 11.825843 4.755018 3.634096 2.541517 6.740119 43 H 6.624520 5.157612 4.669497 5.284454 5.936722 44 H 11.129588 6.907433 4.773922 5.187480 7.119734 45 H 4.583949 6.830192 6.005051 7.066053 6.642551 46 H 4.598456 5.585183 4.269298 5.814633 3.952130 47 H 2.675067 8.948879 7.736465 9.076920 8.160394 48 H 2.675714 8.056722 6.502857 8.162334 6.180734 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139682 4.681542 2.399556 0.000000 40 H 4.982736 6.188879 6.023457 4.948185 0.000000 41 H 4.513169 6.280414 4.739075 2.495003 4.297512 42 H 6.247160 7.042441 4.523538 5.259579 4.309753 43 H 6.831118 5.625393 6.642791 8.316915 9.352782 44 H 7.182427 8.308152 3.712039 4.569607 6.816140 45 H 7.950398 6.657826 7.495608 9.291909 11.200519 46 H 5.623776 5.094733 4.210725 5.939497 9.435440 47 H 9.705777 8.494693 8.828899 10.721140 13.289277 48 H 7.925020 7.345136 6.299362 8.004443 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047898 0.000000 43 H 10.461523 7.598371 0.000000 44 H 5.549827 4.165655 9.358821 0.000000 45 H 11.635811 9.355260 2.296785 10.330636 0.000000 46 H 8.422870 7.817759 4.765068 7.319378 4.294304 47 H 13.173602 11.225828 4.717122 11.489947 2.455645 48 H 10.456945 10.003163 6.316397 8.897171 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191247773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769917978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000442 -0.000002971 -0.000001985 2 9 0.000000289 -0.000001986 -0.000000422 3 9 -0.000000290 0.000001668 0.000000235 4 8 -0.000000194 0.000001460 0.000000540 5 7 0.000000145 -0.000000755 0.000002756 6 7 0.000000066 -0.000000337 -0.000001417 7 7 -0.000000139 0.000000400 0.000003768 8 7 -0.000000024 -0.000000606 0.000004817 9 7 -0.000000292 0.000001746 -0.000000269 10 6 -0.000000092 0.000000178 0.000000158 11 6 0.000000031 -0.000000330 -0.000001579 12 6 0.000000168 -0.000001060 0.000001277 13 6 -0.000000139 0.000000510 0.000000145 14 6 -0.000000183 0.000001006 -0.000002675 15 6 0.000000090 -0.000001108 -0.000001550 16 6 0.000000161 -0.000000516 -0.000000173 17 6 -0.000000268 0.000002045 0.000000490 18 6 0.000000226 -0.000001279 -0.000001457 19 6 0.000000032 -0.000000203 -0.000000074 20 6 -0.000000355 0.000002455 0.000000441 21 6 0.000000519 -0.000001678 0.000003510 22 6 0.000000390 -0.000002806 -0.000001844 23 6 -0.000000197 0.000001289 0.000000236 24 6 0.000000081 -0.000000653 -0.000001257 25 6 0.000000144 0.000000539 0.000004631 26 6 0.000000159 -0.000001567 -0.000001677 27 6 -0.000000138 0.000000870 -0.000000536 28 6 0.000000135 -0.000000968 -0.000001398 29 6 -0.000000282 0.000001527 -0.000000352 30 6 -0.000000112 0.000000588 -0.000000726 31 6 -0.000000132 0.000001251 -0.000000507 32 1 0.000000183 -0.000001217 -0.000001910 33 1 0.000000194 -0.000001305 0.000001394 34 1 0.000000373 -0.000002232 0.000000871 35 1 -0.000000321 0.000001873 -0.000002360 36 1 -0.000000256 0.000001502 -0.000002673 37 1 -0.000000138 0.000000603 -0.000003853 38 1 -0.000000210 0.000001530 0.000001614 39 1 -0.000000455 0.000002918 0.000000624 40 1 0.000000157 -0.000001078 -0.000000281 41 1 -0.000000554 0.000003609 0.000000681 42 1 0.000000404 -0.000002497 0.000003154 43 1 0.000000553 -0.000003748 -0.000001941 44 1 -0.000000166 0.000001430 0.000005610 45 1 0.000000392 -0.000002689 -0.000002176 46 1 -0.000000233 0.000001531 -0.000000303 47 1 0.000000233 -0.000001595 -0.000001712 48 1 -0.000000399 0.000002652 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000119 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.05D-11 DEPred=-2.19D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.81322403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33444 0.66556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A38 2.18376 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 -0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 0.00000 0.00000 2.08875 A76 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A77 2.09487 -0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 0.00000 -0.00000 0.00000 -2.84003 D6 -0.75446 0.00000 0.00000 -0.00000 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0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.048989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707118 2.595520 2 9 0 -3.549907 -0.986257 1.770198 3 9 0 -6.992730 -0.953905 -1.394691 4 8 0 -0.814901 0.232486 -1.269212 5 7 0 -2.113608 2.018080 0.699681 6 7 0 1.554233 -1.055085 0.250580 7 7 0 -1.845302 2.724891 -0.422785 8 7 0 -3.653256 3.571434 0.626080 9 7 0 8.627948 0.999004 -1.668094 10 6 0 -1.513030 -0.224058 -0.137165 11 6 0 -0.879501 -1.583706 0.285859 12 6 0 -1.361790 0.816087 1.000595 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817887 -2.562552 -0.891199 15 6 0 0.487907 -1.412395 0.896636 16 6 0 -3.943215 -0.798716 0.489561 17 6 0 -3.470732 -0.253377 -1.767726 18 6 0 2.656782 -0.986624 1.076199 19 6 0 -5.286718 -0.979870 0.211879 20 6 0 -4.810249 -0.424934 -2.099535 21 6 0 -3.197506 2.528918 1.301375 22 6 0 2.414570 -1.304190 2.384056 23 6 0 -5.696304 -0.785231 -1.097863 24 6 0 3.951399 -0.574438 0.500169 25 6 0 -2.795523 3.643941 -0.420666 26 6 0 5.149794 -0.724807 1.208856 27 6 0 3.986536 -0.017667 -0.784025 28 6 0 6.354428 -0.319821 0.656987 29 6 0 5.185963 0.388802 -1.347105 30 6 0 6.375612 0.240337 -0.625638 31 6 0 7.621256 0.659697 -1.202541 32 1 0 -1.532487 -2.000850 1.057461 33 1 0 -0.306863 1.078879 1.099851 34 1 0 -1.726902 0.428183 1.950453 35 1 0 -0.157115 -2.177653 -1.668629 36 1 0 -1.813184 -2.713644 -1.315798 37 1 0 -0.436476 -3.528704 -0.552629 38 1 0 -1.008379 1.180256 -1.368684 39 1 0 -2.756862 0.021762 -2.534258 40 1 0 -5.984100 -1.260594 0.990657 41 1 0 -5.164514 -0.283296 -3.113215 42 1 0 -3.605935 2.119110 2.213723 43 1 0 3.099176 -1.311046 3.219134 44 1 0 -2.864392 4.390475 -1.198564 45 1 0 5.150996 -1.172859 2.196303 46 1 0 3.059632 0.093903 -1.333931 47 1 0 7.278040 -0.440932 1.211336 48 1 0 5.205165 0.821630 -2.340842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447074 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072394 3.497857 6.084810 2.958297 0.000000 6 N 2.560201 5.325994 8.704466 3.095222 4.806151 7 N 5.961601 4.635458 6.401106 2.826702 1.353329 8 N 7.156746 4.700237 5.976143 4.774616 2.188342 9 N 9.349087 12.808718 15.744656 9.482302 11.046533 10 C 3.851480 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662311 2.937446 6.370067 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921586 4.126944 6.400776 2.820487 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309853 16 C 5.232676 1.352736 3.588040 3.734034 3.365406 17 C 6.249059 3.613902 3.610313 2.745546 3.617927 18 C 2.534771 6.245368 9.960896 4.363457 5.650365 19 C 6.540180 2.333433 2.343548 4.864215 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590839 21 C 5.939781 3.563767 5.813996 4.190265 1.340830 22 C 1.715963 6.004406 10.143911 5.112458 5.863361 23 C 7.495023 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619197 11.113436 5.147762 6.598884 25 C 7.097412 5.177616 6.301227 4.034961 2.088925 26 C 4.707195 8.721712 12.420622 6.529534 7.780726 27 C 4.968483 8.016246 11.036020 4.832368 6.599804 28 C 6.081089 9.988955 13.518804 7.444096 8.784944 29 C 6.286966 9.376768 12.252579 6.003405 7.754200 30 C 6.760403 10.283992 13.443594 7.219260 8.774035 31 C 8.191662 11.676524 14.704054 8.447230 10.011554 32 H 2.776256 2.367990 6.076463 3.303956 4.076457 33 H 3.337228 3.902753 7.419957 2.566503 2.075225 34 H 3.340736 2.314407 6.389766 3.352057 2.059550 35 H 4.386975 4.975539 6.949693 2.530017 5.200089 36 H 4.788841 3.939980 5.470887 3.111017 5.151856 37 H 3.828926 4.642522 7.093880 3.847499 5.928563 38 H 5.213363 4.583200 6.353564 0.972417 2.490304 39 H 6.455407 4.491477 4.493675 2.327222 3.854532 40 H 6.946830 2.570650 2.607926 5.835831 5.080854 41 H 8.349689 5.191227 2.597194 4.752422 5.398383 42 H 5.817865 3.137381 5.825329 4.845622 2.128279 43 H 2.453020 6.812871 11.102319 6.152052 6.678611 44 H 8.044391 6.180026 6.756037 4.636191 3.129739 45 H 4.441315 8.713329 12.665436 7.041074 8.074432 46 H 4.896158 7.381623 10.107006 3.877550 5.882214 47 H 6.782586 10.856065 14.515833 8.491308 9.721707 48 H 7.107836 9.839735 12.362700 6.143018 8.015030 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611704 10.687303 12.755728 0.000000 10 C 3.201414 2.981322 4.423670 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544996 2.429677 3.603195 10.341674 1.548958 13 C 4.650868 3.361917 4.202156 11.775641 1.536027 14 C 3.033656 5.406667 6.925838 10.124824 2.553497 15 C 1.296961 4.929693 6.485444 8.868650 2.546496 16 C 5.508609 4.201122 4.381886 12.881049 2.574649 17 C 5.474173 3.649790 4.515838 12.163735 2.547977 18 C 1.379111 6.024205 7.797119 6.865034 4.409205 19 C 6.841474 5.096214 4.853259 14.179851 3.864428 20 C 6.813719 4.639375 4.973788 13.520314 3.842253 21 C 6.043862 2.199907 1.323091 12.288196 3.533515 22 C 2.313861 6.500643 7.980019 7.767283 4.790541 23 C 7.379797 5.254227 5.111414 14.446206 4.328699 24 C 2.457585 6.733436 8.662268 5.389545 5.512618 25 C 6.438306 1.321959 1.355227 11.791838 4.084920 26 C 3.735698 7.968315 9.812798 4.831762 6.815846 27 C 2.839497 6.454646 8.557831 4.833001 5.541323 28 C 4.873156 8.813158 10.737623 3.509159 7.908018 29 C 4.222188 7.466617 9.599708 3.510362 6.834915 30 C 5.068685 8.590552 10.641484 2.595248 7.917382 31 C 6.469993 9.720533 11.787140 1.159870 9.238573 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956136 2.719296 4.199480 9.354077 2.163952 34 H 3.981896 3.304716 3.917248 10.983744 2.197568 35 H 2.805750 5.332639 7.109197 9.341760 2.828502 36 H 4.067414 5.511458 6.830736 11.087160 2.770796 37 H 3.275188 6.411638 7.883462 10.193536 3.500324 38 H 3.766396 1.995260 4.085607 9.642681 1.934789 39 H 5.244089 3.549108 4.836468 11.459457 2.711753 40 H 7.577362 5.917057 5.377196 15.022873 4.726189 41 H 7.553300 5.225397 5.578994 13.927120 4.711021 42 H 6.368420 3.227688 2.152230 12.883751 3.923946 43 H 3.356289 7.348484 8.726848 7.732312 5.806783 44 H 7.160892 2.101082 2.149990 11.991514 4.924089 45 H 4.091017 8.426166 10.123674 5.633804 7.124223 46 H 2.469225 5.640094 7.810104 5.651285 4.737361 47 H 5.836284 9.794292 11.659109 3.490957 8.896539 48 H 4.854568 7.550524 9.738360 3.492778 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845165 4.491899 17 C 3.563911 3.640740 1.394828 3.624663 4.910497 18 C 3.672389 4.405042 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867454 5.831146 20 C 4.741691 4.800293 2.438388 4.687051 6.166246 21 C 4.828881 2.528658 3.455454 6.032664 5.411103 22 C 3.915542 4.546475 6.180026 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196204 6.528080 24 C 4.939854 5.514886 7.018397 5.351130 3.585406 25 C 5.612362 3.474526 4.081993 6.530926 6.171121 26 C 6.159711 6.694659 8.324101 6.587925 4.722653 27 C 5.222591 5.699527 7.004522 5.437868 4.124354 28 C 7.352882 7.806944 9.420982 7.672602 5.972203 29 C 6.583860 6.969027 8.272493 6.705562 5.509121 30 C 7.536221 7.927390 9.399586 7.724839 6.301897 31 C 8.916898 9.250588 10.701078 9.038747 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745298 1.089040 2.864445 4.224428 3.066535 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753983 39 H 3.749009 3.882314 2.129819 3.624631 4.935218 40 H 5.163146 5.067391 3.424257 5.650331 6.474470 41 H 5.621930 5.709009 3.422469 5.387535 7.021655 42 H 4.986075 2.864565 3.751031 6.271500 5.564691 43 H 4.950588 5.417271 7.179491 5.814162 3.496140 44 H 6.467931 4.457618 4.880129 7.254463 7.021472 45 H 6.339203 6.913900 8.605728 6.862323 4.846742 46 H 4.577648 5.051785 6.142397 4.721008 3.722651 47 H 8.289025 8.733337 10.412798 8.629366 6.866490 48 H 7.050416 7.368183 8.507813 7.059129 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151529 6.832454 4.226511 4.784597 22 C 6.653274 7.278619 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251502 9.140421 25 C 4.677918 4.178464 7.308239 5.290160 4.840813 26 C 9.121714 9.132128 2.510231 10.487126 10.499421 27 C 8.069264 7.525562 2.483457 9.376081 8.903925 28 C 10.310132 10.120149 3.780602 11.668336 11.500412 29 C 9.387515 8.690667 3.763105 10.676176 10.057464 30 C 10.430795 9.924647 4.269822 11.755861 11.302144 31 C 11.778250 11.143848 5.705176 13.088336 12.510929 32 H 2.753043 3.846055 4.310334 3.981414 4.816000 33 H 4.137738 4.473027 3.612486 5.461308 5.725208 34 H 2.924301 4.162971 4.688569 4.204467 5.161129 35 H 4.570974 3.833108 4.107389 5.593194 4.990928 36 H 3.385750 3.000770 5.355823 4.171955 3.851602 37 H 4.564670 4.627196 4.322440 5.532258 5.581774 38 H 3.997833 2.877103 4.909808 5.046633 4.191062 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405907 4.636691 7.082454 4.054144 5.150411 43 H 7.570226 8.315716 2.212043 8.914958 9.572484 44 H 5.562493 4.717727 8.035614 6.057855 5.271269 45 H 9.260542 9.533792 2.740515 10.626432 10.873824 46 H 7.291211 6.553964 2.671807 8.555938 7.924038 47 H 11.250135 11.155541 4.655327 12.615963 12.533510 48 H 9.712340 8.761010 4.630357 10.947209 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881883 0.000000 23 C 4.794154 8.841909 0.000000 24 C 7.834513 2.538387 9.781427 0.000000 25 C 2.090524 7.713335 5.337667 8.010220 0.000000 26 C 8.959504 3.032858 11.088843 1.400356 9.212457 27 C 7.902180 3.763370 9.718284 1.400137 7.715940 28 C 9.988493 4.412961 12.186724 2.421563 10.029673 29 C 9.048596 4.946554 10.948251 2.421653 8.669390 30 C 10.029734 5.208999 12.124600 2.794299 9.784490 31 C 11.260958 6.620431 13.396125 4.229676 10.863991 32 H 4.832243 4.221901 4.843606 5.693701 5.970241 33 H 3.240222 3.838542 6.111540 4.607155 3.883933 34 H 2.645197 4.510091 5.149831 5.945727 4.135850 35 H 6.341664 4.878602 5.739967 4.914659 6.512262 36 H 6.020830 5.792183 4.341070 6.411268 6.495008 37 H 6.910528 4.658437 5.957325 5.393470 7.551778 38 H 3.706802 5.654388 5.090493 5.583096 3.187846 39 H 4.603485 7.258903 3.369686 7.386744 4.193917 40 H 4.714027 8.513585 2.161183 9.971236 6.017750 41 H 5.591625 9.418319 2.143918 9.810259 5.318377 42 H 1.080340 6.927805 4.875596 8.203948 3.149902 43 H 7.620454 1.079855 9.811901 2.943067 8.517483 44 H 3.134653 8.551714 5.900661 8.601806 1.080361 45 H 9.176140 2.746002 11.343091 2.161946 9.653873 46 H 7.212899 4.024201 8.803125 2.146125 6.907941 47 H 10.888764 5.076793 13.182737 3.404427 10.992101 48 H 9.315871 5.884827 11.089139 3.404744 8.698477 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804711 6.146845 8.074011 7.525287 8.390099 33 H 5.748068 4.815048 6.820945 6.052680 6.952405 34 H 7.012011 6.349766 8.218300 7.659187 8.504249 35 H 6.209184 4.755829 7.159624 5.936207 7.043510 36 H 7.668925 6.417775 8.736827 7.655992 8.732623 37 H 6.493926 5.651898 7.607658 6.898540 7.785598 38 H 6.942339 5.169722 7.782319 6.244736 7.480567 39 H 8.779720 6.966943 9.660038 8.039435 9.332347 40 H 11.148914 10.203331 12.378839 11.530653 12.554987 41 H 11.191970 9.446555 12.120304 10.521560 11.816799 42 H 9.260692 8.437886 10.372108 9.642143 10.546233 43 H 2.930858 4.299479 4.259553 5.300444 5.284325 44 H 9.807597 8.157130 10.517442 8.991310 10.145420 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266305 3.314917 0.000000 34 H 9.868283 2.595271 1.778606 0.000000 35 H 8.292819 3.058508 4.276903 4.727829 0.000000 36 H 10.020026 2.493837 4.742108 4.532871 1.776047 37 H 9.104511 2.475473 4.896662 4.856704 1.774496 38 H 8.646917 4.034885 2.568280 3.478298 3.477092 39 H 10.482641 4.300058 4.508518 4.619376 3.513606 40 H 13.914142 4.513237 6.141341 4.679414 6.470437 41 H 12.962091 5.791040 6.572839 6.161503 5.545219 42 H 11.825842 4.755018 3.634097 2.541518 6.740117 43 H 6.624519 5.157612 4.669498 5.284458 5.936722 44 H 11.129578 6.907434 4.773921 5.187480 7.119733 45 H 4.583949 6.830189 6.005062 7.066064 6.642542 46 H 4.598456 5.585186 4.269281 5.814622 3.952145 47 H 2.675067 8.948878 7.736473 9.076929 8.160388 48 H 2.675714 8.056724 6.502845 8.162325 6.180745 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139685 4.681544 2.399555 0.000000 40 H 4.982734 6.188877 6.023458 4.948185 0.000000 41 H 4.513171 6.280416 4.739075 2.495003 4.297511 42 H 6.247158 7.042441 4.523536 5.259574 4.309752 43 H 6.831118 5.625392 6.642790 8.316915 9.352784 44 H 7.182429 8.308152 3.712039 4.569605 6.816146 45 H 7.950389 6.657813 7.495611 9.291908 11.200521 46 H 5.623788 5.094750 4.210710 5.939495 9.435437 47 H 9.705771 8.494684 8.828901 10.721139 13.289278 48 H 7.925030 7.345149 6.299351 8.004441 11.858929 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461524 7.598377 0.000000 44 H 5.549828 4.165655 9.358821 0.000000 45 H 11.635810 9.355277 2.296790 10.330646 0.000000 46 H 8.422868 7.817742 4.765065 7.319351 4.294304 47 H 13.173600 11.225841 4.717124 11.489953 2.455645 48 H 10.456943 10.003149 6.316394 8.897145 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833454 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191561256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770231443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2256 1856. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000415 -0.000003029 -0.000001994 2 9 0.000000290 -0.000001985 -0.000000448 3 9 -0.000000282 0.000001663 0.000000234 4 8 -0.000000214 0.000001460 0.000000509 5 7 0.000000112 -0.000000777 0.000002775 6 7 0.000000140 -0.000000329 -0.000001360 7 7 -0.000000008 0.000000478 0.000003579 8 7 0.000000152 -0.000000659 0.000004858 9 7 -0.000000224 0.000001759 -0.000000293 10 6 -0.000000042 0.000000151 0.000000129 11 6 0.000000031 -0.000000355 -0.000001556 12 6 0.000000183 -0.000001122 0.000001282 13 6 -0.000000129 0.000000540 0.000000165 14 6 -0.000000190 0.000001001 -0.000002669 15 6 0.000000037 -0.000001070 -0.000001544 16 6 0.000000125 -0.000000526 -0.000000101 17 6 -0.000000286 0.000002043 0.000000450 18 6 0.000000274 -0.000001292 -0.000001486 19 6 0.000000054 -0.000000188 -0.000000073 20 6 -0.000000363 0.000002443 0.000000443 21 6 0.000000331 -0.000001508 0.000003559 22 6 0.000000404 -0.000002744 -0.000001899 23 6 -0.000000196 0.000001308 0.000000225 24 6 0.000000012 -0.000000655 -0.000001283 25 6 -0.000000009 0.000000437 0.000004717 26 6 0.000000151 -0.000001449 -0.000001640 27 6 -0.000000107 0.000000758 -0.000000567 28 6 0.000000140 -0.000000842 -0.000001365 29 6 -0.000000265 0.000001394 -0.000000371 30 6 -0.000000089 0.000000598 -0.000000759 31 6 -0.000000258 0.000001218 -0.000000454 32 1 0.000000171 -0.000001212 -0.000001921 33 1 0.000000206 -0.000001279 0.000001390 34 1 0.000000358 -0.000002231 0.000000888 35 1 -0.000000317 0.000001882 -0.000002363 36 1 -0.000000263 0.000001502 -0.000002678 37 1 -0.000000142 0.000000609 -0.000003856 38 1 -0.000000211 0.000001549 0.000001618 39 1 -0.000000442 0.000002905 0.000000611 40 1 0.000000159 -0.000001072 -0.000000282 41 1 -0.000000548 0.000003602 0.000000682 42 1 0.000000424 -0.000002506 0.000003167 43 1 0.000000559 -0.000003751 -0.000001928 44 1 -0.000000144 0.000001397 0.000005609 45 1 0.000000379 -0.000002595 -0.000002119 46 1 -0.000000202 0.000001433 -0.000000333 47 1 0.000000211 -0.000001497 -0.000001669 48 1 -0.000000387 0.000002543 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001543 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 0.000000037 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= 3.64D-12 DEPred=-3.05D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.77269859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76208 0.23792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 -0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.531704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707115 2.595519 2 9 0 -3.549907 -0.986257 1.770197 3 9 0 -6.992730 -0.953908 -1.394691 4 8 0 -0.814902 0.232490 -1.269212 5 7 0 -2.113611 2.018081 0.699682 6 7 0 1.554234 -1.055083 0.250579 7 7 0 -1.845307 2.724892 -0.422783 8 7 0 -3.653261 3.571432 0.626084 9 7 0 8.627952 0.998996 -1.668095 10 6 0 -1.513031 -0.224055 -0.137165 11 6 0 -0.879501 -1.583704 0.285857 12 6 0 -1.361791 0.816088 1.000595 13 6 0 -2.998513 -0.432731 -0.467578 14 6 0 -0.817886 -2.562549 -0.891201 15 6 0 0.487908 -1.412393 0.896635 16 6 0 -3.943215 -0.798716 0.489560 17 6 0 -3.470733 -0.253376 -1.767726 18 6 0 2.656782 -0.986622 1.076198 19 6 0 -5.286717 -0.979871 0.211879 20 6 0 -4.810249 -0.424935 -2.099536 21 6 0 -3.197509 2.528917 1.301378 22 6 0 2.414570 -1.304188 2.384055 23 6 0 -5.696304 -0.785233 -1.097863 24 6 0 3.951401 -0.574438 0.500169 25 6 0 -2.795529 3.643940 -0.420663 26 6 0 5.149795 -0.724805 1.208858 27 6 0 3.986539 -0.017672 -0.784027 28 6 0 6.354429 -0.319821 0.656989 29 6 0 5.185966 0.388796 -1.347107 30 6 0 6.375614 0.240333 -0.625638 31 6 0 7.621259 0.659691 -1.202542 32 1 0 -1.532486 -2.000848 1.057459 33 1 0 -0.306865 1.078882 1.099851 34 1 0 -1.726901 0.428183 1.950454 35 1 0 -0.157114 -2.177648 -1.668631 36 1 0 -1.813183 -2.713641 -1.315801 37 1 0 -0.436473 -3.528700 -0.552632 38 1 0 -1.008381 1.180259 -1.368683 39 1 0 -2.756863 0.021763 -2.534258 40 1 0 -5.984100 -1.260596 0.990657 41 1 0 -5.164514 -0.283298 -3.113216 42 1 0 -3.605936 2.119108 2.213727 43 1 0 3.099175 -1.311044 3.219134 44 1 0 -2.864400 4.390474 -1.198561 45 1 0 5.150996 -1.172853 2.196306 46 1 0 3.059635 0.093897 -1.333934 47 1 0 7.278041 -0.440929 1.211339 48 1 0 5.205169 0.821621 -2.340845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602028 4.266568 6.291967 0.000000 5 N 5.072393 3.497855 6.084811 2.958297 0.000000 6 N 2.560200 5.325995 8.704466 3.095224 4.806153 7 N 5.961601 4.635455 6.401104 2.826702 1.353329 8 N 7.156744 4.700234 5.976143 4.774616 2.188342 9 N 9.349087 12.808720 15.744659 9.482306 11.046541 10 C 3.851479 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113081 6.371221 2.391856 3.829769 12 C 3.662310 2.937445 6.370067 2.406595 1.449334 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921587 4.126945 6.400776 2.820487 5.019161 15 C 1.745602 4.153149 7.837112 3.015600 4.309854 16 C 5.232675 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245368 9.960896 4.363459 5.650368 19 C 6.540179 2.333433 2.343548 4.864215 4.392525 20 C 7.397005 4.108330 2.353686 4.133334 4.590840 21 C 5.939780 3.563765 5.813997 4.190265 1.340830 22 C 1.715963 6.004406 10.143910 5.112458 5.863361 23 C 7.495022 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619198 11.113437 5.147765 6.598888 25 C 7.097411 5.177613 6.301225 4.034961 2.088925 26 C 4.707195 8.721712 12.420622 6.529536 7.780729 27 C 4.968483 8.016248 11.036022 4.832372 6.599811 28 C 6.081089 9.988955 13.518805 7.444098 8.784947 29 C 6.286966 9.376771 12.252581 6.003408 7.754208 30 C 6.760403 10.283993 13.443596 7.219264 8.774041 31 C 8.191662 11.676526 14.704057 8.447233 10.011561 32 H 2.776256 2.367990 6.076462 3.303956 4.076457 33 H 3.337229 3.902753 7.419957 2.566503 2.075225 34 H 3.340734 2.314407 6.389767 3.352057 2.059550 35 H 4.386975 4.975540 6.949693 2.530017 5.200089 36 H 4.788842 3.939981 5.470886 3.111016 5.151856 37 H 3.828927 4.642523 7.093879 3.847499 5.928563 38 H 5.213363 4.583199 6.353564 0.972417 2.490304 39 H 6.455406 4.491477 4.493675 2.327222 3.854534 40 H 6.946828 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398384 42 H 5.817862 3.137379 5.825331 4.845623 2.128279 43 H 2.453020 6.812870 11.102319 6.152052 6.678611 44 H 8.044391 6.180022 6.756034 4.636191 3.129739 45 H 4.441314 8.713328 12.665436 7.041075 8.074432 46 H 4.896159 7.381626 10.107009 3.877555 5.882223 47 H 6.782586 10.856065 14.515834 8.491310 9.721710 48 H 7.107837 9.839738 12.362704 6.143022 8.015040 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975933 2.255094 0.000000 9 N 7.611704 10.687313 12.755739 0.000000 10 C 3.201416 2.981321 4.423670 10.328559 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544997 2.429676 3.603195 10.341679 1.548958 13 C 4.650868 3.361916 4.202156 11.775644 1.536027 14 C 3.033655 5.406666 6.925838 10.124822 2.553497 15 C 1.296961 4.929694 6.485444 8.868650 2.546496 16 C 5.508610 4.201120 4.381884 12.881051 2.574649 17 C 5.474174 3.649789 4.515839 12.163739 2.547977 18 C 1.379111 6.024209 7.797122 6.865034 4.409206 19 C 6.841474 5.096211 4.853257 14.179853 3.864428 20 C 6.813719 4.639374 4.973789 13.520317 3.842253 21 C 6.043864 2.199907 1.323091 12.288203 3.533515 22 C 2.313861 6.500645 7.980019 7.767283 4.790541 23 C 7.379797 5.254225 5.111413 14.446208 4.328699 24 C 2.457585 6.733442 8.662273 5.389545 5.512619 25 C 6.438309 1.321959 1.355227 11.791850 4.084919 26 C 3.735698 7.968319 9.812801 4.831762 6.815847 27 C 2.839497 6.454656 8.557840 4.833001 5.541326 28 C 4.873156 8.813164 10.737628 3.509159 7.908019 29 C 4.222188 7.466627 9.599718 3.510362 6.834918 30 C 5.068685 8.590560 10.641492 2.595248 7.917385 31 C 6.469993 9.720542 11.787150 1.159870 9.238576 32 H 3.327667 4.962015 5.977799 10.939022 2.141144 33 H 2.956138 2.719296 4.199480 9.354082 2.163952 34 H 3.981896 3.304716 3.917248 10.983747 2.197569 35 H 2.805750 5.332638 7.109197 9.341758 2.828502 36 H 4.067413 5.511456 6.830735 11.087158 2.770796 37 H 3.275186 6.411637 7.883462 10.193532 3.500324 38 H 3.766399 1.995260 4.085608 9.642687 1.934789 39 H 5.244089 3.549108 4.836470 11.459460 2.711753 40 H 7.577362 5.917054 5.377194 15.022875 4.726189 41 H 7.553300 5.225396 5.578995 13.927124 4.711021 42 H 6.368421 3.227688 2.152230 12.883757 3.923947 43 H 3.356289 7.348486 8.726848 7.732313 5.806783 44 H 7.160896 2.101082 2.149991 11.991528 4.924088 45 H 4.091017 8.426168 10.123674 5.633804 7.124223 46 H 2.469225 5.640105 7.810115 5.651285 4.737364 47 H 5.836284 9.794297 11.659113 3.490957 8.896540 48 H 4.854568 7.550537 9.738373 3.492778 7.147297 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845165 4.491899 17 C 3.563911 3.640741 1.394828 3.624662 4.910496 18 C 3.672390 4.405044 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867454 5.831146 20 C 4.741690 4.800293 2.438388 4.687050 6.166245 21 C 4.828881 2.528658 3.455454 6.032664 5.411103 22 C 3.915542 4.546475 6.180026 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196203 6.528080 24 C 4.939854 5.514888 7.018399 5.351129 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159711 6.694660 8.324102 6.587925 4.722653 27 C 5.222591 5.699532 7.004525 5.437865 4.124354 28 C 7.352882 7.806946 9.420983 7.672601 5.972203 29 C 6.583860 6.969032 8.272496 6.705559 5.509121 30 C 7.536221 7.927393 9.399589 7.724837 6.301897 31 C 8.916898 9.250592 10.701080 9.038746 7.719117 32 H 1.093512 2.822676 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089040 2.864445 4.224428 3.066534 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777948 3.753983 39 H 3.749009 3.882315 2.129819 3.624630 4.935217 40 H 5.163146 5.067391 3.424257 5.650331 6.474470 41 H 5.621930 5.709010 3.422469 5.387533 7.021654 42 H 4.986075 2.864565 3.751032 6.271500 5.564691 43 H 4.950588 5.417271 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880126 7.254462 7.021473 45 H 6.339204 6.913899 8.605728 6.862325 4.846743 46 H 4.577648 5.051791 6.142400 4.721005 3.722651 47 H 8.289025 8.733338 10.412799 8.629366 6.866490 48 H 7.050415 7.368189 8.507816 7.059126 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505462 4.151531 6.832455 4.226511 4.784599 22 C 6.653274 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897808 7.767528 1.475717 9.251503 9.140423 25 C 4.677915 4.178463 7.308242 5.290157 4.840812 26 C 9.121715 9.132129 2.510230 10.487126 10.499422 27 C 8.069266 7.525565 2.483457 9.376083 8.903927 28 C 10.310133 10.120151 3.780602 11.668336 11.500414 29 C 9.387517 8.690670 3.763105 10.676178 10.057467 30 C 10.430797 9.924649 4.269822 11.755863 11.302146 31 C 11.778252 11.143850 5.705176 13.088338 12.510932 32 H 2.753043 3.846054 4.310334 3.981414 4.815999 33 H 4.137738 4.473027 3.612488 5.461308 5.725208 34 H 2.924301 4.162972 4.688569 4.204468 5.161130 35 H 4.570974 3.833107 4.107389 5.593194 4.990927 36 H 3.385750 3.000768 5.355823 4.171955 3.851600 37 H 4.564670 4.627195 4.322439 5.532258 5.581772 38 H 3.997833 2.877103 4.909811 5.046633 4.191062 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405908 4.636694 7.082455 4.054146 5.150414 43 H 7.570226 8.315716 2.212043 8.914957 9.572483 44 H 5.562490 4.717726 8.035618 6.057852 5.271267 45 H 9.260542 9.533792 2.740515 10.626432 10.873824 46 H 7.291214 6.553967 2.671807 8.555940 7.924041 47 H 11.250136 11.155543 4.655327 12.615963 12.533511 48 H 9.712344 8.761013 4.630357 10.947212 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881883 0.000000 23 C 4.794155 8.841909 0.000000 24 C 7.834517 2.538387 9.781428 0.000000 25 C 2.090524 7.713336 5.337665 8.010225 0.000000 26 C 8.959505 3.032858 11.088844 1.400356 9.212461 27 C 7.902187 3.763370 9.718286 1.400137 7.715950 28 C 9.988496 4.412961 12.186725 2.421563 10.029679 29 C 9.048604 4.946555 10.948254 2.421653 8.669402 30 C 10.029740 5.208999 12.124602 2.794299 9.784499 31 C 11.260966 6.620431 13.396128 4.229676 10.864002 32 H 4.832243 4.221901 4.843605 5.693701 5.970240 33 H 3.240222 3.838543 6.111540 4.607158 3.883933 34 H 2.645197 4.510089 5.149832 5.945729 4.135850 35 H 6.341664 4.878602 5.739967 4.914658 6.512262 36 H 6.020830 5.792183 4.341069 6.411268 6.495007 37 H 6.910528 4.658437 5.957324 5.393468 7.551777 38 H 3.706803 5.654389 5.090493 5.583100 3.187846 39 H 4.603487 7.258903 3.369686 7.386745 4.193918 40 H 4.714026 8.513584 2.161183 9.971236 6.017747 41 H 5.591628 9.418319 2.143918 9.810261 5.318376 42 H 1.080340 6.927803 4.875599 8.203950 3.149902 43 H 7.620454 1.079855 9.811901 2.943067 8.517484 44 H 3.134654 8.551716 5.900658 8.601813 1.080361 45 H 9.176139 2.746001 11.343091 2.161946 9.653874 46 H 7.212908 4.024201 8.803128 2.146125 6.907953 47 H 10.888766 5.076792 13.182738 3.404427 10.992106 48 H 9.315881 5.884827 11.089143 3.404744 8.698491 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146845 8.074011 7.525287 8.390099 33 H 5.748069 4.815053 6.820948 6.052686 6.952410 34 H 7.012011 6.349770 8.218300 7.659190 8.504252 35 H 6.209184 4.755826 7.159624 5.936204 7.043508 36 H 7.668926 6.417772 8.736827 7.655990 8.732622 37 H 6.493925 5.651894 7.607657 6.898536 7.785595 38 H 6.942342 5.169728 7.782323 6.244743 7.480572 39 H 8.779722 6.966946 9.660040 8.039439 9.332349 40 H 11.148914 10.203333 12.378840 11.530655 12.554988 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260692 8.437892 10.372110 9.642150 10.546237 43 H 2.930858 4.299480 4.259552 5.300444 5.284325 44 H 9.807602 8.157141 10.517450 8.991323 10.145431 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266310 3.314918 0.000000 34 H 9.868286 2.595271 1.778606 0.000000 35 H 8.292817 3.058508 4.276903 4.727829 0.000000 36 H 10.020024 2.493837 4.742108 4.532871 1.776047 37 H 9.104507 2.475473 4.896663 4.856703 1.774496 38 H 8.646923 4.034885 2.568280 3.478299 3.477092 39 H 10.482644 4.300057 4.508518 4.619377 3.513605 40 H 13.914144 4.513236 6.141341 4.679415 6.470438 41 H 12.962094 5.791039 6.572839 6.161504 5.545218 42 H 11.825848 4.755018 3.634097 2.541517 6.740118 43 H 6.624519 5.157612 4.669499 5.284456 5.936722 44 H 11.129591 6.907432 4.773922 5.187480 7.119733 45 H 4.583949 6.830189 6.005062 7.066062 6.642543 46 H 4.598456 5.585185 4.269288 5.814627 3.952141 47 H 2.675067 8.948877 7.736475 9.076928 8.160389 48 H 2.675714 8.056724 6.502852 8.162330 6.180741 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139683 4.681543 2.399556 0.000000 40 H 4.982734 6.188877 6.023457 4.948185 0.000000 41 H 4.513169 6.280414 4.739075 2.495003 4.297512 42 H 6.247159 7.042441 4.523537 5.259576 4.309752 43 H 6.831118 5.625392 6.642791 8.316916 9.352783 44 H 7.182427 8.308151 3.712038 4.569605 6.816142 45 H 7.950390 6.657814 7.495613 9.291909 11.200520 46 H 5.623785 5.094745 4.210718 5.939498 9.435439 47 H 9.705771 8.494684 8.828904 10.721141 13.289278 48 H 7.925027 7.345143 6.299359 8.004444 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047895 0.000000 43 H 10.461524 7.598375 0.000000 44 H 5.549826 4.165655 9.358823 0.000000 45 H 11.635810 9.355275 2.296789 10.330649 0.000000 46 H 8.422871 7.817750 4.765066 7.319364 4.294304 47 H 13.173602 11.225841 4.717124 11.489960 2.455645 48 H 10.456946 10.003157 6.316394 8.897161 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190633966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769304153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1647 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 1 cycles NFock= 1 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 0.000000470 -0.000002994 -0.000001967 2 9 0.000000284 -0.000002018 -0.000000400 3 9 -0.000000284 0.000001752 0.000000248 4 8 -0.000000212 0.000001377 0.000000528 5 7 0.000000087 -0.000000733 0.000002633 6 7 -0.000000021 -0.000000314 -0.000001390 7 7 -0.000000134 0.000000286 0.000003822 8 7 0.000000054 -0.000000469 0.000004785 9 7 -0.000000388 0.000001943 -0.000000243 10 6 -0.000000088 0.000000173 0.000000150 11 6 0.000000015 -0.000000313 -0.000001537 12 6 0.000000103 -0.000001048 0.000001283 13 6 -0.000000110 0.000000470 0.000000090 14 6 -0.000000202 0.000000981 -0.000002669 15 6 0.000000166 -0.000001127 -0.000001612 16 6 0.000000155 -0.000000498 -0.000000181 17 6 -0.000000244 0.000001992 0.000000504 18 6 0.000000174 -0.000001301 -0.000001466 19 6 0.000000028 -0.000000157 -0.000000053 20 6 -0.000000350 0.000002472 0.000000450 21 6 0.000000434 -0.000001752 0.000003530 22 6 0.000000423 -0.000002836 -0.000001820 23 6 -0.000000212 0.000001296 0.000000218 24 6 0.000000097 -0.000000694 -0.000001272 25 6 0.000000285 0.000000567 0.000004658 26 6 0.000000246 -0.000001667 -0.000001713 27 6 -0.000000152 0.000000911 -0.000000555 28 6 0.000000124 -0.000000993 -0.000001393 29 6 -0.000000314 0.000001607 -0.000000315 30 6 -0.000000139 0.000000596 -0.000000689 31 6 -0.000000015 0.000001149 -0.000000542 32 1 0.000000179 -0.000001202 -0.000001913 33 1 0.000000206 -0.000001327 0.000001405 34 1 0.000000356 -0.000002211 0.000000870 35 1 -0.000000313 0.000001864 -0.000002366 36 1 -0.000000260 0.000001505 -0.000002672 37 1 -0.000000149 0.000000608 -0.000003842 38 1 -0.000000205 0.000001541 0.000001611 39 1 -0.000000447 0.000002889 0.000000616 40 1 0.000000148 -0.000001053 -0.000000279 41 1 -0.000000556 0.000003616 0.000000684 42 1 0.000000365 -0.000002481 0.000003159 43 1 0.000000553 -0.000003742 -0.000001945 44 1 -0.000000133 0.000001431 0.000005631 45 1 0.000000396 -0.000002708 -0.000002185 46 1 -0.000000242 0.000001511 -0.000000298 47 1 0.000000229 -0.000001574 -0.000001717 48 1 -0.000000405 0.000002673 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000885 RMS 0.000000203 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= 4.55D-12 DEPred=-2.53D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 8.45D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.14298735D-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=T Rises=F RFO-DIIS coefs: 0.18445 0.81555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 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2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 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1.92795 A55 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 -0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 -0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A71 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 2.07713 -0.00000 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0.00000 -0.00163 D79 0.00297 0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 -0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D89 -2.92760 0.00000 0.00000 -0.00000 -0.00000 -2.92760 D90 0.21568 0.00000 0.00000 -0.00000 -0.00000 0.21568 D91 0.22892 0.00000 0.00000 -0.00000 0.00000 0.22893 D92 -2.91099 0.00000 0.00000 -0.00000 0.00000 -2.91098 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 0.00000 0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.236114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707129 2.595521 2 9 0 -3.549909 -0.986258 1.770198 3 9 0 -6.992732 -0.953890 -1.394691 4 8 0 -0.814898 0.232477 -1.269210 5 7 0 -2.113598 2.018076 0.699679 6 7 0 1.554230 -1.055094 0.250581 7 7 0 -1.845284 2.724887 -0.422785 8 7 0 -3.653238 3.571438 0.626072 9 7 0 8.627934 0.999034 -1.668093 10 6 0 -1.513029 -0.224064 -0.137163 11 6 0 -0.879504 -1.583714 0.285861 12 6 0 -1.361787 0.816080 1.000596 13 6 0 -2.998513 -0.432735 -0.467577 14 6 0 -0.817892 -2.562561 -0.891196 15 6 0 0.487905 -1.412405 0.896637 16 6 0 -3.943217 -0.798715 0.489561 17 6 0 -3.470731 -0.253377 -1.767725 18 6 0 2.656780 -0.986631 1.076199 19 6 0 -5.286720 -0.979863 0.211879 20 6 0 -4.810249 -0.424929 -2.099535 21 6 0 -3.197496 2.528919 1.301369 22 6 0 2.414570 -1.304199 2.384055 23 6 0 -5.696305 -0.785222 -1.097863 24 6 0 3.951395 -0.574440 0.500169 25 6 0 -2.795500 3.643942 -0.420670 26 6 0 5.149791 -0.724802 1.208856 27 6 0 3.986529 -0.017670 -0.784026 28 6 0 6.354422 -0.319809 0.656987 29 6 0 5.185953 0.388806 -1.347106 30 6 0 6.375603 0.240349 -0.625638 31 6 0 7.621244 0.659718 -1.202541 32 1 0 -1.532490 -2.000856 1.057463 33 1 0 -0.306859 1.078867 1.099854 34 1 0 -1.726903 0.428178 1.950453 35 1 0 -0.157119 -2.177663 -1.668627 36 1 0 -1.813189 -2.713652 -1.315795 37 1 0 -0.436481 -3.528713 -0.552626 38 1 0 -1.008372 1.180247 -1.368683 39 1 0 -2.756860 0.021760 -2.534257 40 1 0 -5.984103 -1.260584 0.990658 41 1 0 -5.164512 -0.283288 -3.113215 42 1 0 -3.605931 2.119113 2.213714 43 1 0 3.099175 -1.311054 3.219134 44 1 0 -2.864361 4.390477 -1.198567 45 1 0 5.150995 -1.172852 2.196304 46 1 0 3.059624 0.093895 -1.333932 47 1 0 7.278035 -0.440912 1.211336 48 1 0 5.205152 0.821634 -2.340843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447078 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602027 4.266568 6.291967 0.000000 5 N 5.072394 3.497860 6.084810 2.958296 0.000000 6 N 2.560200 5.325994 8.704465 3.095217 4.806145 7 N 5.961599 4.635463 6.401111 2.826701 1.353329 8 N 7.156748 4.700244 5.976144 4.774613 2.188342 9 N 9.349087 12.808712 15.744646 9.482288 11.046507 10 C 3.851480 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371223 2.391855 3.829769 12 C 3.662312 2.937446 6.370065 2.406595 1.449334 13 C 5.013321 2.370245 4.133392 2.419359 2.855177 14 C 3.921586 4.126945 6.400780 2.820486 5.019161 15 C 1.745602 4.153150 7.837114 3.015598 4.309852 16 C 5.232679 1.352736 3.588040 3.734034 3.365407 17 C 6.249061 3.613902 3.610313 2.745545 3.617926 18 C 2.534771 6.245368 9.960895 4.363452 5.650357 19 C 6.540183 2.333433 2.343548 4.864215 4.392526 20 C 7.397008 4.108330 2.353686 4.133334 4.590838 21 C 5.939785 3.563771 5.813992 4.190262 1.340830 22 C 1.715963 6.004408 10.143912 5.112454 5.863356 23 C 7.495026 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619195 11.113433 5.147754 6.598871 25 C 7.097411 5.177624 6.301233 4.034959 2.088925 26 C 4.707196 8.721711 12.420620 6.529526 7.780711 27 C 4.968483 8.016241 11.036013 4.832358 6.599788 28 C 6.081089 9.988952 13.518800 7.444085 8.784924 29 C 6.286965 9.376763 12.252570 6.003392 7.754180 30 C 6.760403 10.283987 13.443587 7.219249 8.774014 31 C 8.191662 11.676518 14.704045 8.447217 10.011530 32 H 2.776257 2.367991 6.076466 3.303956 4.076459 33 H 3.337225 3.902752 7.419956 2.566505 2.075225 34 H 3.340741 2.314406 6.389762 3.352057 2.059550 35 H 4.386974 4.975539 6.949695 2.530016 5.200087 36 H 4.788841 3.939979 5.470891 3.111017 5.151857 37 H 3.828925 4.642523 7.093885 3.847498 5.928563 38 H 5.213361 4.583201 6.353565 0.972417 2.490302 39 H 6.455407 4.491477 4.493675 2.327221 3.854530 40 H 6.946834 2.570650 2.607926 5.835831 5.080856 41 H 8.349691 5.191227 2.597194 4.752422 5.398381 42 H 5.817872 3.137384 5.825320 4.845620 2.128279 43 H 2.453020 6.812872 11.102321 6.152048 6.678605 44 H 8.044389 6.180034 6.756047 4.636190 3.129739 45 H 4.441316 8.713330 12.665437 7.041067 8.074419 46 H 4.896157 7.381618 10.106998 3.877540 5.882200 47 H 6.782587 10.856063 14.515830 8.491297 9.721687 48 H 7.107836 9.839728 12.362689 6.143005 8.015008 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975924 2.255094 0.000000 9 N 7.611704 10.687266 12.755691 0.000000 10 C 3.201411 2.981323 4.423670 10.328546 0.000000 11 C 2.490732 4.472019 5.863867 10.043899 1.558509 12 C 3.544992 2.429676 3.603195 10.341658 1.548958 13 C 4.650865 3.361922 4.202158 11.775630 1.536027 14 C 3.033657 5.406667 6.925838 10.124828 2.553497 15 C 1.296961 4.929689 6.485443 8.868650 2.546495 16 C 5.508608 4.201127 4.381890 12.881040 2.574649 17 C 5.474171 3.649794 4.515837 12.163723 2.547977 18 C 1.379111 6.024192 7.797110 6.865034 4.409202 19 C 6.841473 5.096219 4.853263 14.179842 3.864428 20 C 6.813717 4.639380 4.973787 13.520302 3.842252 21 C 6.043857 2.199906 1.323091 12.288167 3.533514 22 C 2.313861 6.500633 7.980014 7.767283 4.790539 23 C 7.379796 5.254232 5.111415 14.446195 4.328699 24 C 2.457585 6.733416 8.662252 5.389545 5.512612 25 C 6.438296 1.321959 1.355227 11.791796 4.084921 26 C 3.735698 7.968292 9.812779 4.831762 6.815840 27 C 2.839496 6.454623 8.557810 4.833001 5.541315 28 C 4.873156 8.813130 10.737598 3.509160 7.908011 29 C 4.222187 7.466588 9.599681 3.510362 6.834906 30 C 5.068685 8.590521 10.641456 2.595248 7.917374 31 C 6.469992 9.720498 11.787107 1.159870 9.238563 32 H 3.327667 4.962018 5.977803 10.939023 2.141145 33 H 2.956131 2.719294 4.199479 9.354060 2.163952 34 H 3.981896 3.304716 3.917248 10.983734 2.197568 35 H 2.805751 5.332637 7.109195 9.341765 2.828501 36 H 4.067414 5.511461 6.830738 11.087164 2.770796 37 H 3.275190 6.411638 7.883464 10.193546 3.500324 38 H 3.766389 1.995259 4.085604 9.642659 1.934789 39 H 5.244085 3.549110 4.836465 11.459443 2.711753 40 H 7.577362 5.917063 5.377202 15.022865 4.726189 41 H 7.553298 5.225401 5.578991 13.927107 4.711021 42 H 6.368418 3.227688 2.152230 12.883729 3.923945 43 H 3.356289 7.348474 8.726842 7.732313 5.806781 44 H 7.160881 2.101082 2.149991 11.991463 4.924090 45 H 4.091018 8.426145 10.123657 5.633805 7.124219 46 H 2.469224 5.640074 7.810086 5.651284 4.737353 47 H 5.836284 9.794263 11.659083 3.490958 8.896532 48 H 4.854567 7.550495 9.738331 3.492778 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845166 4.491900 17 C 3.563912 3.640739 1.394828 3.624664 4.910497 18 C 3.672389 4.405038 5.888325 4.292731 2.217553 19 C 4.449007 4.387776 2.448857 4.867456 5.831147 20 C 4.741693 4.800292 2.438388 4.687053 6.166246 21 C 4.828882 2.528658 3.455453 6.032664 5.411103 22 C 3.915542 4.546472 6.180025 4.770697 2.436423 23 C 5.074825 5.075011 2.792775 5.196206 6.528081 24 C 4.939853 5.514878 7.018392 5.351132 3.585406 25 C 5.612363 3.474526 4.081998 6.530927 6.171118 26 C 6.159712 6.694649 8.324096 6.587929 4.722653 27 C 5.222588 5.699517 7.004515 5.437868 4.124352 28 C 7.352882 7.806932 9.420976 7.672607 5.972204 29 C 6.583858 6.969015 8.272484 6.705563 5.509120 30 C 7.536220 7.927377 9.399578 7.724843 6.301897 31 C 8.916897 9.250573 10.701068 9.038752 7.719117 32 H 1.093512 2.822676 2.633244 2.150218 2.110483 33 H 2.842507 1.091687 3.462192 4.181559 2.622859 34 H 2.745299 1.089039 2.864443 4.224428 3.066538 35 H 2.166711 4.187895 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706852 1.092579 3.447192 37 H 2.163874 4.705944 4.019493 1.092498 2.726465 38 H 3.223911 2.423015 2.715578 3.777948 3.753980 39 H 3.749010 3.882313 2.129819 3.624633 4.935217 40 H 5.163147 5.067390 3.424257 5.650333 6.474472 41 H 5.621932 5.709008 3.422469 5.387538 7.021655 42 H 4.986076 2.864566 3.751027 6.271500 5.564694 43 H 4.950588 5.417268 7.179490 5.814163 3.496140 44 H 6.467932 4.457618 4.880134 7.254464 7.021468 45 H 6.339205 6.913892 8.605726 6.862329 4.846744 46 H 4.577645 5.051776 6.142388 4.721006 3.722649 47 H 8.289026 8.733325 10.412793 8.629372 6.866491 48 H 7.050413 7.368170 8.507802 7.059130 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.794994 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505464 4.151526 6.832448 4.226511 4.784593 22 C 6.653275 7.278617 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897804 7.767521 1.475717 9.251500 9.140417 25 C 4.677924 4.178467 7.308226 5.290167 4.840817 26 C 9.121712 9.132123 2.510231 10.487124 10.499417 27 C 8.069258 7.525553 2.483456 9.376075 8.903916 28 C 10.310128 10.120142 3.780602 11.668332 11.500406 29 C 9.387507 8.690656 3.763104 10.676168 10.057453 30 C 10.430789 9.924637 4.269822 11.755855 11.302134 31 C 11.778242 11.143836 5.705176 13.088328 12.510918 32 H 2.753045 3.846057 4.310334 3.981417 4.816003 33 H 4.137737 4.473027 3.612478 5.461307 5.725208 34 H 2.924298 4.162968 4.688569 4.204464 5.161125 35 H 4.570974 3.833108 4.107390 5.593195 4.990929 36 H 3.385751 3.000773 5.355824 4.171957 3.851605 37 H 4.564672 4.627198 4.322443 5.532261 5.581778 38 H 3.997834 2.877104 4.909800 5.046634 4.191062 39 H 3.350239 1.082997 6.584811 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405905 4.636685 7.082452 4.054140 5.150403 43 H 7.570227 8.315715 2.212043 8.914959 9.572483 44 H 5.562501 4.717733 8.035598 6.057865 5.271276 45 H 9.260542 9.533789 2.740516 10.626433 10.873822 46 H 7.291204 6.553954 2.671806 8.555930 7.924028 47 H 11.250132 11.155534 4.655327 12.615960 12.533504 48 H 9.712331 8.760997 4.630356 10.947199 10.095564 21 22 23 24 25 21 C 0.000000 22 C 6.881881 0.000000 23 C 4.794151 8.841910 0.000000 24 C 7.834501 2.538387 9.781424 0.000000 25 C 2.090525 7.713326 5.337673 8.010199 0.000000 26 C 8.959490 3.032858 11.088841 1.400356 9.212432 27 C 7.902165 3.763370 9.718277 1.400137 7.715915 28 C 9.988474 4.412961 12.186719 2.421563 10.029642 29 C 9.048576 4.946554 10.948242 2.421653 8.669359 30 C 10.029713 5.208999 12.124593 2.794299 9.784456 31 C 11.260933 6.620431 13.396116 4.229676 10.863952 32 H 4.832246 4.221902 4.843609 5.693701 5.970244 33 H 3.240222 3.838535 6.111539 4.607144 3.883932 34 H 2.645197 4.510092 5.149827 5.945724 4.135850 35 H 6.341662 4.878602 5.739968 4.914661 6.512260 36 H 6.020830 5.792184 4.341074 6.411270 6.495012 37 H 6.910529 4.658439 5.957329 5.393474 7.551778 38 H 3.706799 5.654382 5.090494 5.583083 3.187844 39 H 4.603480 7.258901 3.369686 7.386737 4.193918 40 H 4.714028 8.513587 2.161183 9.971234 6.017758 41 H 5.591620 9.418318 2.143918 9.810254 5.318379 42 H 1.080340 6.927807 4.875589 8.203941 3.149902 43 H 7.620452 1.079855 9.811902 2.943068 8.517473 44 H 3.134654 8.551703 5.900670 8.601781 1.080361 45 H 9.176129 2.746002 11.343091 2.161946 9.653851 46 H 7.212885 4.024200 8.803117 2.146125 6.907920 47 H 10.888745 5.076793 13.182733 3.404427 10.992069 48 H 9.315849 5.884826 11.089128 3.404744 8.698444 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074013 7.525285 8.390099 33 H 5.748055 4.815037 6.820931 6.052668 6.952391 34 H 7.012007 6.349761 8.218294 7.659179 8.504242 35 H 6.209187 4.755829 7.159628 5.936208 7.043513 36 H 7.668929 6.417774 8.736832 7.655992 8.732626 37 H 6.493934 5.651901 7.607667 6.898545 7.785606 38 H 6.942325 5.169706 7.782303 6.244718 7.480548 39 H 8.779713 6.966933 9.660029 8.039423 9.332335 40 H 11.148914 10.203326 12.378837 11.530646 12.554981 41 H 11.191965 9.446546 12.120297 10.521549 11.816789 42 H 9.260683 8.437876 10.372096 9.642128 10.546217 43 H 2.930858 4.299480 4.259553 5.300444 5.284326 44 H 9.807568 8.157102 10.517406 8.991273 10.145380 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266289 3.314915 0.000000 34 H 9.868274 2.595272 1.778606 0.000000 35 H 8.292823 3.058508 4.276903 4.727829 0.000000 36 H 10.020029 2.493837 4.742108 4.532871 1.776047 37 H 9.104520 2.475473 4.896661 4.856705 1.774496 38 H 8.646897 4.034886 2.568282 3.478298 3.477090 39 H 10.482628 4.300059 4.508519 4.619374 3.513606 40 H 13.914135 4.513239 6.141340 4.679411 6.470438 41 H 12.962079 5.791043 6.572839 6.161500 5.545221 42 H 11.825823 4.755021 3.634098 2.541518 6.740116 43 H 6.624519 5.157613 4.669490 5.284459 5.936722 44 H 11.129532 6.907437 4.773920 5.187480 7.119731 45 H 4.583949 6.830192 6.005050 7.066062 6.642546 46 H 4.598456 5.585182 4.269274 5.814617 3.952143 47 H 2.675067 8.948880 7.736458 9.076922 8.160393 48 H 2.675714 8.056721 6.502833 8.162317 6.180746 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813243 0.000000 39 H 3.139688 4.681546 2.399555 0.000000 40 H 4.982735 6.188881 6.023458 4.948185 0.000000 41 H 4.513175 6.280420 4.739075 2.495003 4.297512 42 H 6.247157 7.042442 4.523533 5.259567 4.309748 43 H 6.831119 5.625394 6.642784 8.316913 9.352786 44 H 7.182433 8.308153 3.712036 4.569607 6.816156 45 H 7.950394 6.657822 7.495599 9.291904 11.200523 46 H 5.623785 5.094750 4.210696 5.939484 9.435430 47 H 9.705776 8.494695 8.828884 10.721131 13.289277 48 H 7.925029 7.345153 6.299332 8.004427 11.858920 41 42 43 44 45 41 H 0.000000 42 H 6.047883 0.000000 43 H 10.461523 7.598379 0.000000 44 H 5.549834 4.165655 9.358808 0.000000 45 H 11.635807 9.355271 2.296790 10.330621 0.000000 46 H 8.422858 7.817732 4.765065 7.319327 4.294304 47 H 13.173594 11.225828 4.717124 11.489915 2.455645 48 H 10.456929 10.003132 6.316394 8.897106 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833449 0.0627755 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196628803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3775298972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3061 377. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000445 -0.000003009 -0.000002004 2 9 0.000000312 -0.000001984 -0.000000430 3 9 -0.000000245 0.000001619 0.000000242 4 8 -0.000000258 0.000001486 0.000000488 5 7 0.000000191 -0.000000705 0.000002770 6 7 0.000000055 -0.000000306 -0.000001399 7 7 0.000000000 0.000000493 0.000003523 8 7 0.000000091 -0.000000676 0.000004839 9 7 -0.000000204 0.000001652 -0.000000287 10 6 0.000000011 0.000000149 0.000000109 11 6 0.000000069 -0.000000376 -0.000001578 12 6 0.000000174 -0.000001122 0.000001301 13 6 -0.000000068 0.000000574 0.000000128 14 6 -0.000000202 0.000000996 -0.000002676 15 6 0.000000106 -0.000001045 -0.000001517 16 6 0.000000072 -0.000000568 -0.000000067 17 6 -0.000000306 0.000002069 0.000000432 18 6 0.000000170 -0.000001333 -0.000001479 19 6 0.000000042 -0.000000210 -0.000000085 20 6 -0.000000383 0.000002434 0.000000458 21 6 0.000000329 -0.000001480 0.000003593 22 6 0.000000406 -0.000002736 -0.000001803 23 6 -0.000000196 0.000001323 0.000000190 24 6 0.000000087 -0.000000640 -0.000001219 25 6 -0.000000043 0.000000403 0.000004744 26 6 0.000000197 -0.000001469 -0.000001618 27 6 -0.000000137 0.000000840 -0.000000620 28 6 0.000000147 -0.000000892 -0.000001394 29 6 -0.000000220 0.000001456 -0.000000376 30 6 -0.000000072 0.000000567 -0.000000753 31 6 -0.000000295 0.000001295 -0.000000456 32 1 0.000000152 -0.000001203 -0.000001929 33 1 0.000000187 -0.000001252 0.000001372 34 1 0.000000379 -0.000002240 0.000000907 35 1 -0.000000324 0.000001888 -0.000002350 36 1 -0.000000279 0.000001502 -0.000002685 37 1 -0.000000148 0.000000609 -0.000003845 38 1 -0.000000193 0.000001533 0.000001653 39 1 -0.000000461 0.000002911 0.000000607 40 1 0.000000160 -0.000001088 -0.000000290 41 1 -0.000000541 0.000003596 0.000000688 42 1 0.000000436 -0.000002500 0.000003173 43 1 0.000000556 -0.000003779 -0.000001937 44 1 -0.000000158 0.000001360 0.000005615 45 1 0.000000373 -0.000002632 -0.000002154 46 1 -0.000000228 0.000001485 -0.000000317 47 1 0.000000208 -0.000001564 -0.000001698 48 1 -0.000000395 0.000002571 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000095 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= 3.14D-11 DEPred=-3.24D-11 R=-9.70D-01 Trust test=-9.70D-01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.94476588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 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-0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.664606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707090 2.595523 2 9 0 -3.549901 -0.986251 1.770199 3 9 0 -6.992724 -0.953953 -1.394691 4 8 0 -0.814907 0.232507 -1.269213 5 7 0 -2.113631 2.018093 0.699677 6 7 0 1.554238 -1.055060 0.250583 7 7 0 -1.845340 2.724900 -0.422795 8 7 0 -3.653300 3.571426 0.626074 9 7 0 8.627979 0.998938 -1.668097 10 6 0 -1.513033 -0.224040 -0.137165 11 6 0 -0.879496 -1.583683 0.285861 12 6 0 -1.361800 0.816108 1.000592 13 6 0 -2.998514 -0.432727 -0.467577 14 6 0 -0.817877 -2.562532 -0.891194 15 6 0 0.487912 -1.412367 0.896639 16 6 0 -3.943212 -0.798720 0.489562 17 6 0 -3.470735 -0.253382 -1.767727 18 6 0 2.656788 -0.986605 1.076201 19 6 0 -5.286712 -0.979890 0.211880 20 6 0 -4.810250 -0.424956 -2.099536 21 6 0 -3.197532 2.528921 1.301374 22 6 0 2.414576 -1.304168 2.384059 23 6 0 -5.696300 -0.785261 -1.097863 24 6 0 3.951409 -0.574432 0.500172 25 6 0 -2.795573 3.643936 -0.420678 26 6 0 5.149808 -0.724862 1.208839 27 6 0 3.986546 -0.017617 -0.784003 28 6 0 6.354447 -0.319892 0.656969 29 6 0 5.185977 0.388837 -1.347084 30 6 0 6.375631 0.240310 -0.625637 31 6 0 7.621281 0.659650 -1.202542 32 1 0 -1.532480 -2.000828 1.057463 33 1 0 -0.306876 1.078912 1.099844 34 1 0 -1.726904 0.428203 1.950453 35 1 0 -0.157105 -2.177632 -1.668624 36 1 0 -1.813173 -2.713628 -1.315794 37 1 0 -0.436463 -3.528681 -0.552621 38 1 0 -1.008393 1.180275 -1.368688 39 1 0 -2.756868 0.021762 -2.534260 40 1 0 -5.984092 -1.260620 0.990659 41 1 0 -5.164515 -0.283326 -3.113217 42 1 0 -3.605950 2.119114 2.213727 43 1 0 3.099182 -1.311026 3.219136 44 1 0 -2.864457 4.390463 -1.198580 45 1 0 5.151009 -1.172952 2.196269 46 1 0 3.059638 0.093999 -1.333894 47 1 0 7.278063 -0.441051 1.211301 48 1 0 5.205180 0.821699 -2.340806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447069 0.000000 3 F 8.751827 4.676601 0.000000 4 O 4.602033 4.266567 6.291968 0.000000 5 N 5.072401 3.497853 6.084816 2.958299 0.000000 6 N 2.560201 5.325994 8.704465 3.095232 4.806165 7 N 5.961612 4.635449 6.401102 2.826700 1.353329 8 N 7.156751 4.700227 5.976144 4.774617 2.188342 9 N 9.349085 12.808733 15.744679 9.482332 11.046593 10 C 3.851482 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113077 6.371214 2.391856 3.829769 12 C 3.662317 2.937445 6.370071 2.406595 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126940 6.400763 2.820488 5.019161 15 C 1.745602 4.153145 7.837107 3.015604 4.309858 16 C 5.232672 1.352736 3.588040 3.734034 3.365405 17 C 6.249058 3.613901 3.610313 2.745546 3.617929 18 C 2.534771 6.245368 9.960896 4.363470 5.650388 19 C 6.540174 2.333433 2.343548 4.864215 4.392527 20 C 7.397003 4.108330 2.353686 4.133335 4.590843 21 C 5.939785 3.563761 5.814005 4.190267 1.340830 22 C 1.715963 6.004405 10.143909 5.112468 5.863379 23 C 7.495017 3.587925 1.340626 4.989310 4.891366 24 C 3.982236 7.619201 11.113442 5.147781 6.598917 25 C 7.097421 5.177604 6.301219 4.034959 2.088925 26 C 4.707193 8.721720 12.420625 6.529558 7.780784 27 C 4.968482 8.016249 11.036033 4.832385 6.599817 28 C 6.081087 9.988965 13.518813 7.444122 8.785007 29 C 6.286965 9.376775 12.252597 6.003425 7.754224 30 C 6.760401 10.284001 13.443609 7.219286 8.774083 31 C 8.191660 11.676536 14.704073 8.447258 10.011609 32 H 2.776255 2.367984 6.076452 3.303956 4.076454 33 H 3.337243 3.902754 7.419960 2.566501 2.075225 34 H 3.340736 2.314410 6.389774 3.352057 2.059551 35 H 4.386973 4.975536 6.949684 2.530021 5.200092 36 H 4.788839 3.939976 5.470871 3.111016 5.151853 37 H 3.828922 4.642515 7.093862 3.847501 5.928562 38 H 5.213370 4.583199 6.353568 0.972417 2.490306 39 H 6.455408 4.491476 4.493675 2.327223 3.854535 40 H 6.946822 2.570651 2.607926 5.835831 5.080856 41 H 8.349686 5.191227 2.597195 4.752423 5.398387 42 H 5.817864 3.137380 5.825346 4.845625 2.128278 43 H 2.453021 6.812871 11.102318 6.152062 6.678632 44 H 8.044402 6.180012 6.756022 4.636188 3.129738 45 H 4.441312 8.713336 12.665433 7.041096 8.074500 46 H 4.896158 7.381622 10.107022 3.877560 5.882199 47 H 6.782585 10.856078 14.515840 8.491336 9.721783 48 H 7.107836 9.839741 12.362723 6.143037 8.015042 6 7 8 9 10 6 N 0.000000 7 N 5.128223 0.000000 8 N 6.975946 2.255094 0.000000 9 N 7.611705 10.687382 12.755811 0.000000 10 C 3.201421 2.981318 4.423668 10.328579 0.000000 11 C 2.490733 4.472017 5.863863 10.043902 1.558509 12 C 3.545006 2.429676 3.603195 10.341712 1.548958 13 C 4.650872 3.361908 4.202150 11.775664 1.536027 14 C 3.033654 5.406664 6.925833 10.124813 2.553497 15 C 1.296962 4.929700 6.485447 8.868651 2.546498 16 C 5.508610 4.201113 4.381878 12.881068 2.574649 17 C 5.474177 3.649782 4.515835 12.163762 2.547978 18 C 1.379111 6.024235 7.797145 6.865033 4.409214 19 C 6.841473 5.096207 4.853254 14.179870 3.864427 20 C 6.813721 4.639369 4.973787 13.520341 3.842253 21 C 6.043873 2.199907 1.323091 12.288260 3.533514 22 C 2.313861 6.500669 7.980040 7.767280 4.790548 23 C 7.379797 5.254221 5.111412 14.446228 4.328699 24 C 2.457585 6.733480 8.662308 5.389545 5.512631 25 C 6.438324 1.321959 1.355227 11.791930 4.084914 26 C 3.735694 7.968386 9.812870 4.831761 6.815864 27 C 2.839503 6.454670 8.557850 4.833002 5.541333 28 C 4.873153 8.813237 10.737705 3.509158 7.908038 29 C 4.222192 7.466654 9.599742 3.510363 6.834929 30 C 5.068686 8.590617 10.641549 2.595248 7.917401 31 C 6.469993 9.720606 11.787215 1.159870 9.238594 32 H 3.327666 4.962010 5.977791 10.939022 2.141143 33 H 2.956151 2.719297 4.199481 9.354118 2.163952 34 H 3.981899 3.304716 3.917248 10.983772 2.197569 35 H 2.805748 5.332640 7.109197 9.341751 2.828503 36 H 4.067413 5.511449 6.830726 11.087152 2.770795 37 H 3.275184 6.411635 7.883456 10.193514 3.500324 38 H 3.766409 1.995259 4.085610 9.642728 1.934789 39 H 5.244095 3.549101 4.836467 11.459487 2.711754 40 H 7.577360 5.917051 5.377191 15.022889 4.726188 41 H 7.553302 5.225392 5.578995 13.927149 4.711022 42 H 6.368427 3.227688 2.152230 12.883803 3.923948 43 H 3.356289 7.348514 8.726873 7.732307 5.806791 44 H 7.160912 2.101082 2.149991 11.991621 4.924082 45 H 4.091008 8.426247 10.123758 5.633804 7.124240 46 H 2.469237 5.640084 7.810090 5.651286 4.737365 47 H 5.836279 9.794386 11.659209 3.490956 8.896562 48 H 4.854575 7.550548 9.738380 3.492779 7.147306 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526382 2.528625 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897989 3.869877 2.494857 0.000000 16 C 3.169230 3.087477 1.393743 3.845158 4.491896 17 C 3.563909 3.640742 1.394828 3.624657 4.910496 18 C 3.672389 4.405058 5.888334 4.292725 2.217553 19 C 4.448999 4.387780 2.448857 4.867445 5.831142 20 C 4.741687 4.800296 2.438388 4.687042 6.166244 21 C 4.828879 2.528658 3.455453 6.032662 5.411105 22 C 3.915542 4.546489 6.180030 4.770693 2.436423 23 C 5.074817 5.075016 2.792775 5.196193 6.528076 24 C 4.939854 5.514908 7.018408 5.351124 3.585406 25 C 5.612357 3.474525 4.081981 6.530920 6.171126 26 C 6.159705 6.694699 8.324113 6.587900 4.722649 27 C 5.222599 5.699534 7.004535 5.437882 4.124358 28 C 7.352878 7.806986 9.420998 7.672579 5.972200 29 C 6.583868 6.969041 8.272509 6.705571 5.509125 30 C 7.536223 7.927421 9.399604 7.724830 6.301897 31 C 8.916899 9.250623 10.701098 9.038738 7.719118 32 H 1.093512 2.822676 2.633238 2.150217 2.110482 33 H 2.842512 1.091687 3.462193 4.181563 2.622870 34 H 2.745297 1.089040 2.864448 4.224427 3.066534 35 H 2.166711 4.187898 3.544123 1.090488 2.753590 36 H 2.171135 4.245989 2.706846 1.092579 3.447192 37 H 2.163873 4.705945 4.019486 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777949 3.753988 39 H 3.749008 3.882316 2.129819 3.624628 4.935219 40 H 5.163140 5.067394 3.424257 5.650320 6.474465 41 H 5.621926 5.709013 3.422469 5.387525 7.021653 42 H 4.986074 2.864565 3.751035 6.271499 5.564691 43 H 4.950588 5.417287 7.179496 5.814158 3.496140 44 H 6.467926 4.457617 4.880113 7.254455 7.021478 45 H 6.339191 6.913948 8.605738 6.862285 4.846734 46 H 4.577663 5.051770 6.142406 4.721045 3.722659 47 H 8.289018 8.733389 10.412816 8.629334 6.866485 48 H 7.050427 7.368188 8.507830 7.059151 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.795004 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505462 4.151533 6.832473 4.226514 4.784604 22 C 6.653274 7.278623 1.367481 8.008330 8.548318 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897814 7.767539 1.475717 9.251508 9.140432 25 C 4.677905 4.178453 7.308270 5.290148 4.840803 26 C 9.121723 9.132141 2.510229 10.487131 10.499430 27 C 8.069272 7.525579 2.483457 9.376090 8.903941 28 C 10.310145 10.120166 3.780601 11.668345 11.500426 29 C 9.387527 8.690688 3.763104 10.676189 10.057485 30 C 10.430809 9.924667 4.269821 11.755874 11.302163 31 C 11.778266 11.143872 5.705175 13.088352 12.510952 32 H 2.753036 3.846050 4.310332 3.981405 4.815993 33 H 4.137739 4.473027 3.612509 5.461311 5.725210 34 H 2.924306 4.162975 4.688577 4.204474 5.161135 35 H 4.570971 3.833106 4.107385 5.593188 4.990923 36 H 3.385742 3.000761 5.355819 4.171943 3.851589 37 H 4.564661 4.627189 4.322431 5.532244 5.581762 38 H 3.997833 2.877104 4.909827 5.046635 4.191064 39 H 3.350239 1.082997 6.584824 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405913 4.636701 7.082468 4.054156 5.150424 43 H 7.570228 8.315721 2.212042 8.914957 9.572487 44 H 5.562477 4.717711 8.035648 6.057839 5.271252 45 H 9.260548 9.533799 2.740513 10.626433 10.873826 46 H 7.291217 6.553980 2.671807 8.555946 7.924056 47 H 11.250149 11.155558 4.655326 12.615973 12.533523 48 H 9.712354 8.761034 4.630357 10.947225 10.095602 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794161 8.841908 0.000000 24 C 7.834545 2.538386 9.781434 0.000000 25 C 2.090524 7.713361 5.337657 8.010266 0.000000 26 C 8.959562 3.032859 11.088849 1.400356 9.212535 27 C 7.902192 3.763366 9.718297 1.400137 7.715965 28 C 9.988558 4.412961 12.186735 2.421563 10.029762 29 C 9.048620 4.946551 10.948268 2.421653 8.669432 30 C 10.029784 5.208996 12.124616 2.794298 9.784563 31 C 11.261016 6.620428 13.396145 4.229675 10.864075 32 H 4.832237 4.221900 4.843597 5.693700 5.970232 33 H 3.240222 3.838564 6.111542 4.607184 3.883935 34 H 2.645197 4.510097 5.149838 5.945741 4.135850 35 H 6.341666 4.878598 5.739960 4.914654 6.512261 36 H 6.020825 5.792180 4.341056 6.411264 6.494996 37 H 6.910524 4.658430 5.957309 5.393457 7.551772 38 H 3.706805 5.654403 5.090496 5.583124 3.187846 39 H 4.603489 7.258910 3.369686 7.386759 4.193909 40 H 4.714030 8.513582 2.161183 9.971239 6.017740 41 H 5.591634 9.418321 2.143918 9.810270 5.318368 42 H 1.080340 6.927814 4.875611 8.203971 3.149902 43 H 7.620473 1.079855 9.811902 2.943064 8.517514 44 H 3.134653 8.551743 5.900644 8.601859 1.080361 45 H 9.176210 2.746006 11.343091 2.161946 9.653962 46 H 7.212882 4.024195 8.803139 2.146125 6.907932 47 H 10.888845 5.076794 13.182747 3.404427 10.992207 48 H 9.315882 5.884822 11.089161 3.404744 8.698504 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804703 6.146851 8.074005 7.525292 8.390098 33 H 5.748119 4.815052 6.820998 6.052693 6.952441 34 H 7.012041 6.349765 8.218332 7.659193 8.504270 35 H 6.209160 4.755846 7.159602 5.936218 7.043502 36 H 7.668903 6.417789 8.736806 7.656003 8.732616 37 H 6.493887 5.651913 7.607620 6.898548 7.785580 38 H 6.942379 5.169741 7.782364 6.244763 7.480606 39 H 8.779736 6.966963 9.660058 8.039460 9.332371 40 H 11.148918 10.203338 12.378847 11.530664 12.554997 41 H 11.191978 9.446574 12.120319 10.521584 11.816820 42 H 9.260740 8.437891 10.372163 9.642159 10.546272 43 H 2.930862 4.299471 4.259554 5.300436 5.284320 44 H 9.807684 8.157161 10.517542 8.991360 10.145504 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266343 3.314921 0.000000 34 H 9.868308 2.595269 1.778606 0.000000 35 H 8.292810 3.058508 4.276906 4.727829 0.000000 36 H 10.020018 2.493837 4.742109 4.532871 1.776047 37 H 9.104491 2.475472 4.896667 4.856702 1.774496 38 H 8.646961 4.034884 2.568277 3.478299 3.477096 39 H 10.482669 4.300055 4.508518 4.619380 3.513606 40 H 13.914156 4.513227 6.141345 4.679421 6.470430 41 H 12.962117 5.791033 6.572840 6.161510 5.545214 42 H 11.825889 4.755013 3.634096 2.541517 6.740120 43 H 6.624514 5.157611 4.669522 5.284466 5.936718 44 H 11.129675 6.907423 4.773923 5.187480 7.119731 45 H 4.583949 6.830174 6.005126 7.066102 6.642504 46 H 4.598456 5.585198 4.269256 5.814603 3.952188 47 H 2.675066 8.948868 7.736537 9.076970 8.160356 48 H 2.675715 8.056734 6.502844 8.162324 6.180770 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813246 0.000000 39 H 3.139679 4.681541 2.399557 0.000000 40 H 4.982722 6.188861 6.023459 4.948185 0.000000 41 H 4.513158 6.280403 4.739078 2.495002 4.297512 42 H 6.247157 7.042438 4.523540 5.259582 4.309763 43 H 6.831114 5.625383 6.642807 8.316923 9.352781 44 H 7.182413 8.308145 3.712037 4.569591 6.816131 45 H 7.950352 6.657754 7.495653 9.291919 11.200520 46 H 5.623823 5.094794 4.210711 5.939515 9.435443 47 H 9.705740 8.494633 8.828952 10.721159 13.289286 48 H 7.925053 7.345172 6.299371 8.004469 11.858942 41 42 43 44 45 41 H 0.000000 42 H 6.047907 0.000000 43 H 10.461527 7.598389 0.000000 44 H 5.549812 4.165655 9.358856 0.000000 45 H 11.635811 9.355337 2.296806 10.330744 0.000000 46 H 8.422889 7.817722 4.765054 7.319345 4.294303 47 H 13.173613 11.225910 4.717129 11.490072 2.455647 48 H 10.456972 10.003153 6.316384 8.897179 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833465 0.0627751 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4180350110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3759020293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000002881 -0.000001915 2 9 0.000000264 -0.000002018 -0.000000281 3 9 -0.000000276 0.000001705 0.000000235 4 8 -0.000000108 0.000001282 0.000000592 5 7 0.000000180 -0.000000911 0.000002871 6 7 -0.000000026 -0.000000420 -0.000001316 7 7 -0.000000335 0.000000420 0.000003597 8 7 0.000000239 -0.000000780 0.000004681 9 7 -0.000000398 0.000001798 -0.000000225 10 6 -0.000000104 0.000000195 0.000000121 11 6 -0.000000065 -0.000000218 -0.000001482 12 6 0.000000320 -0.000001217 0.000001182 13 6 -0.000000165 0.000000538 0.000000101 14 6 -0.000000147 0.000001023 -0.000002706 15 6 0.000000267 -0.000001164 -0.000001817 16 6 0.000000146 -0.000000390 -0.000000236 17 6 -0.000000303 0.000002024 0.000000438 18 6 0.000000200 -0.000001133 -0.000001436 19 6 -0.000000059 -0.000000204 -0.000000136 20 6 -0.000000318 0.000002438 0.000000482 21 6 0.000000283 -0.000001502 0.000003474 22 6 0.000000427 -0.000003022 -0.000001849 23 6 -0.000000178 0.000001264 0.000000283 24 6 0.000000040 -0.000000669 -0.000001327 25 6 0.000000085 0.000000780 0.000004813 26 6 0.000000228 -0.000001488 -0.000001665 27 6 -0.000000107 0.000000782 -0.000000614 28 6 0.000000033 -0.000000869 -0.000001419 29 6 -0.000000207 0.000001349 -0.000000278 30 6 -0.000000106 0.000000645 -0.000000745 31 6 -0.000000037 0.000001188 -0.000000547 32 1 0.000000209 -0.000001256 -0.000001851 33 1 0.000000318 -0.000001365 0.000001446 34 1 0.000000312 -0.000002218 0.000000853 35 1 -0.000000308 0.000001876 -0.000002369 36 1 -0.000000229 0.000001495 -0.000002655 37 1 -0.000000116 0.000000610 -0.000003875 38 1 -0.000000325 0.000001582 0.000001602 39 1 -0.000000382 0.000002937 0.000000648 40 1 0.000000176 -0.000001054 -0.000000266 41 1 -0.000000560 0.000003619 0.000000694 42 1 0.000000409 -0.000002489 0.000003153 43 1 0.000000529 -0.000003688 -0.000001940 44 1 -0.000000153 0.000001423 0.000005655 45 1 0.000000383 -0.000002586 -0.000002104 46 1 -0.000000242 0.000001438 -0.000000334 47 1 0.000000220 -0.000001477 -0.000001654 48 1 -0.000000393 0.000002607 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000084 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= -8.32D-11 DEPred=-3.66D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.30848313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.10287. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 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1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 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 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.604185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707087 2.595531 2 9 0 -3.549909 -0.986243 1.770201 3 9 0 -6.992724 -0.953933 -1.394696 4 8 0 -0.814902 0.232488 -1.269212 5 7 0 -2.113619 2.018088 0.699673 6 7 0 1.554235 -1.055075 0.250585 7 7 0 -1.845318 2.724895 -0.422796 8 7 0 -3.653280 3.571428 0.626061 9 7 0 8.627961 0.998972 -1.668099 10 6 0 -1.513031 -0.224051 -0.137163 11 6 0 -0.879499 -1.583696 0.285869 12 6 0 -1.361794 0.816099 1.000591 13 6 0 -2.998513 -0.432733 -0.467577 14 6 0 -0.817882 -2.562549 -0.891182 15 6 0 0.487910 -1.412379 0.896645 16 6 0 -3.943215 -0.798714 0.489562 17 6 0 -3.470729 -0.253389 -1.767728 18 6 0 2.656785 -0.986610 1.076203 19 6 0 -5.286716 -0.979876 0.211878 20 6 0 -4.810245 -0.424956 -2.099539 21 6 0 -3.197523 2.528919 1.301362 22 6 0 2.414574 -1.304165 2.384063 23 6 0 -5.696300 -0.785250 -1.097866 24 6 0 3.951403 -0.574433 0.500171 25 6 0 -2.795545 3.643937 -0.420683 26 6 0 5.149807 -0.724880 1.208826 27 6 0 3.986532 -0.017592 -0.783993 28 6 0 6.354443 -0.319903 0.656956 29 6 0 5.185961 0.388870 -1.347075 30 6 0 6.375619 0.240326 -0.625638 31 6 0 7.621266 0.659675 -1.202544 32 1 0 -1.532483 -2.000835 1.057474 33 1 0 -0.306869 1.078897 1.099845 34 1 0 -1.726903 0.428198 1.950452 35 1 0 -0.157110 -2.177654 -1.668614 36 1 0 -1.813179 -2.713645 -1.315781 37 1 0 -0.436471 -3.528698 -0.552605 38 1 0 -1.008384 1.180256 -1.368691 39 1 0 -2.756859 0.021748 -2.534260 40 1 0 -5.984099 -1.260598 0.990657 41 1 0 -5.164508 -0.283327 -3.113221 42 1 0 -3.605949 2.119113 2.213712 43 1 0 3.099180 -1.311011 3.219140 44 1 0 -2.864419 4.390467 -1.198584 45 1 0 5.151013 -1.172991 2.196247 46 1 0 3.059621 0.094037 -1.333875 47 1 0 7.278063 -0.441075 1.211279 48 1 0 5.205157 0.821752 -2.340788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447077 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602027 4.266568 6.291966 0.000000 5 N 5.072391 3.497851 6.084814 2.958300 0.000000 6 N 2.560201 5.325998 8.704465 3.095224 4.806159 7 N 5.961601 4.635451 6.401106 2.826706 1.353329 8 N 7.156743 4.700224 5.976139 4.774617 2.188342 9 N 9.349085 12.808727 15.744663 9.482313 11.046559 10 C 3.851479 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113082 6.371218 2.391856 3.829769 12 C 3.662309 2.937445 6.370070 2.406596 1.449334 13 C 5.013319 2.370245 4.133392 2.419358 2.855175 14 C 3.921586 4.126944 6.400769 2.820488 5.019162 15 C 1.745602 4.153152 7.837110 3.015599 4.309855 16 C 5.232677 1.352736 3.588040 3.734034 3.365403 17 C 6.249058 3.613902 3.610313 2.745545 3.617930 18 C 2.534771 6.245372 9.960895 4.363459 5.650375 19 C 6.540180 2.333433 2.343548 4.864214 4.392525 20 C 7.397005 4.108330 2.353686 4.133333 4.590843 21 C 5.939778 3.563755 5.813996 4.190266 1.340830 22 C 1.715963 6.004411 10.143911 5.112458 5.863366 23 C 7.495022 3.587925 1.340626 4.989308 4.891365 24 C 3.982236 7.619202 11.113437 5.147767 6.598898 25 C 7.097411 5.177606 6.301225 4.034964 2.088925 26 C 4.707195 8.721726 12.420622 6.529546 7.780775 27 C 4.968480 8.016242 11.036022 4.832364 6.599781 28 C 6.081088 9.988969 13.518807 7.444109 8.784992 29 C 6.286963 9.376767 12.252582 6.003405 7.754185 30 C 6.760401 10.283999 13.443598 7.219269 8.774056 31 C 8.191659 11.676532 14.704060 8.447239 10.011578 32 H 2.776256 2.367991 6.076460 3.303956 4.076455 33 H 3.337228 3.902754 7.419959 2.566503 2.075226 34 H 3.340731 2.314408 6.389771 3.352057 2.059550 35 H 4.386974 4.975540 6.949687 2.530020 5.200092 36 H 4.788842 3.939979 5.470878 3.111017 5.151855 37 H 3.828926 4.642521 7.093870 3.847500 5.928563 38 H 5.213363 4.583198 6.353563 0.972417 2.490308 39 H 6.455404 4.491476 4.493675 2.327220 3.854536 40 H 6.946831 2.570650 2.607926 5.835831 5.080853 41 H 8.349687 5.191227 2.597194 4.752421 5.398388 42 H 5.817860 3.137367 5.825330 4.845622 2.128279 43 H 2.453022 6.812876 11.102321 6.152051 6.678615 44 H 8.044391 6.180016 6.756033 4.636194 3.129739 45 H 4.441315 8.713348 12.665434 7.041088 8.074503 46 H 4.896154 7.381610 10.107007 3.877534 5.882150 47 H 6.782587 10.856084 14.515836 8.491325 9.721775 48 H 7.107833 9.839728 12.362705 6.143013 8.014993 6 7 8 9 10 6 N 0.000000 7 N 5.128213 0.000000 8 N 6.975939 2.255094 0.000000 9 N 7.611705 10.687336 12.755766 0.000000 10 C 3.201417 2.981322 4.423668 10.328565 0.000000 11 C 2.490732 4.472020 5.863863 10.043901 1.558509 12 C 3.545001 2.429676 3.603195 10.341690 1.548958 13 C 4.650869 3.361915 4.202150 11.775649 1.536027 14 C 3.033654 5.406669 6.925834 10.124821 2.553498 15 C 1.296962 4.929696 6.485445 8.868650 2.546496 16 C 5.508611 4.201117 4.381875 12.881057 2.574649 17 C 5.474172 3.649791 4.515836 12.163743 2.547977 18 C 1.379111 6.024217 7.797131 6.865033 4.409208 19 C 6.841474 5.096211 4.853249 14.179858 3.864428 20 C 6.813717 4.639377 4.973786 13.520321 3.842252 21 C 6.043869 2.199906 1.323092 12.288226 3.533512 22 C 2.313861 6.500650 7.980026 7.767280 4.790543 23 C 7.379796 5.254227 5.111408 14.446213 4.328699 24 C 2.457585 6.733454 8.662287 5.389544 5.512622 25 C 6.438316 1.321959 1.355227 11.791877 4.084919 26 C 3.735691 7.968369 9.812860 4.831762 6.815858 27 C 2.839505 6.454624 8.557807 4.833002 5.541318 28 C 4.873152 8.813213 10.737687 3.509159 7.908031 29 C 4.222194 7.466604 9.599694 3.510363 6.834914 30 C 5.068686 8.590578 10.641514 2.595248 7.917389 31 C 6.469993 9.720563 11.787175 1.159870 9.238581 32 H 3.327667 4.962015 5.977793 10.939023 2.141144 33 H 2.956144 2.719296 4.199482 9.354095 2.163952 34 H 3.981898 3.304716 3.917248 10.983756 2.197568 35 H 2.805746 5.332644 7.109197 9.341757 2.828503 36 H 4.067412 5.511458 6.830729 11.087157 2.770795 37 H 3.275185 6.411640 7.883458 10.193530 3.500324 38 H 3.766401 1.995265 4.085610 9.642700 1.934789 39 H 5.244086 3.549111 4.836468 11.459464 2.711752 40 H 7.577363 5.917053 5.377185 15.022880 4.726189 41 H 7.553297 5.225400 5.578994 13.927127 4.711021 42 H 6.368425 3.227688 2.152230 12.883777 3.923944 43 H 3.356289 7.348490 8.726855 7.732305 5.806784 44 H 7.160903 2.101082 2.149991 11.991558 4.924088 45 H 4.091004 8.426241 10.123763 5.633805 7.124238 46 H 2.469242 5.640026 7.810034 5.651285 4.737345 47 H 5.836277 9.794367 11.659199 3.490956 8.896557 48 H 4.854577 7.550486 9.738317 3.492779 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087476 1.393743 3.845162 4.491900 17 C 3.563909 3.640742 1.394828 3.624659 4.910495 18 C 3.672389 4.405049 5.888329 4.292726 2.217552 19 C 4.449004 4.387779 2.448857 4.867450 5.831146 20 C 4.741689 4.800295 2.438388 4.687045 6.166244 21 C 4.828877 2.528658 3.455449 6.032660 5.411103 22 C 3.915542 4.546479 6.180028 4.770695 2.436423 23 C 5.074821 5.075015 2.792774 5.196197 6.528079 24 C 4.939854 5.514895 7.018401 5.351127 3.585406 25 C 5.612361 3.474526 4.081989 6.530926 6.171123 26 C 6.159703 6.694694 8.324109 6.587896 4.722647 27 C 5.222600 5.699508 7.004521 5.437895 4.124359 28 C 7.352876 7.806978 9.420991 7.672577 5.972199 29 C 6.583868 6.969014 8.272494 6.705583 5.509125 30 C 7.536222 7.927403 9.399593 7.724836 6.301897 31 C 8.916899 9.250603 10.701085 9.038744 7.719117 32 H 1.093512 2.822675 2.633243 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181561 2.622865 34 H 2.745295 1.089039 2.864447 4.224425 3.066533 35 H 2.166711 4.187897 3.544124 1.090488 2.753588 36 H 2.171135 4.245989 2.706848 1.092579 3.447192 37 H 2.163873 4.705944 4.019489 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777949 3.753984 39 H 3.749007 3.882315 2.129819 3.624628 4.935215 40 H 5.163144 5.067393 3.424257 5.650326 6.474471 41 H 5.621928 5.709012 3.422468 5.387528 7.021652 42 H 4.986070 2.864565 3.751027 6.271494 5.564690 43 H 4.950588 5.417274 7.179493 5.814162 3.496140 44 H 6.467931 4.457618 4.880124 7.254464 7.021475 45 H 6.339188 6.913952 8.605737 6.862274 4.846732 46 H 4.577665 5.051734 6.142389 4.721066 3.722661 47 H 8.289016 8.733385 10.412811 8.629329 6.866484 48 H 7.050429 7.368155 8.507811 7.059168 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794997 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151529 6.832463 4.226505 4.784598 22 C 6.653277 7.278618 1.367481 8.008334 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897811 7.767528 1.475717 9.251505 9.140422 25 C 4.677910 4.178463 7.308251 5.290153 4.840812 26 C 9.121724 9.132132 2.510229 10.487132 10.499422 27 C 8.069262 7.525562 2.483456 9.376081 8.903926 28 C 10.310143 10.120154 3.780601 11.668343 11.500415 29 C 9.387515 8.690669 3.763104 10.676177 10.057467 30 C 10.430802 9.924651 4.269821 11.755866 11.302148 31 C 11.778257 11.143854 5.705175 13.088343 12.510934 32 H 2.753043 3.846054 4.310333 3.981413 4.815999 33 H 4.137739 4.473027 3.612495 5.461310 5.725209 34 H 2.924304 4.162974 4.688572 4.204471 5.161133 35 H 4.570973 3.833105 4.107385 5.593191 4.990923 36 H 3.385746 3.000764 5.355820 4.171949 3.851594 37 H 4.564667 4.627191 4.322436 5.532252 5.581767 38 H 3.997831 2.877101 4.909815 5.046632 4.191060 39 H 3.350238 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405900 4.636691 7.082462 4.054139 5.150412 43 H 7.570230 8.315716 2.212042 8.914961 9.572484 44 H 5.562485 4.717726 8.035627 6.057848 5.271267 45 H 9.260553 9.533793 2.740513 10.626439 10.873821 46 H 7.291203 6.553961 2.671806 8.555932 7.924038 47 H 11.250149 11.155547 4.655327 12.615973 12.533513 48 H 9.712338 8.761012 4.630357 10.947208 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794153 8.841910 0.000000 24 C 7.834529 2.538385 9.781428 0.000000 25 C 2.090525 7.713343 5.337664 8.010239 0.000000 26 C 8.959558 3.032862 11.088846 1.400356 9.212518 27 C 7.902156 3.763363 9.718285 1.400137 7.715917 28 C 9.988548 4.412963 12.186728 2.421563 10.029736 29 C 9.048581 4.946548 10.948254 2.421653 8.669377 30 C 10.029757 5.208996 12.124605 2.794298 9.784520 31 C 11.260986 6.620427 13.396131 4.229675 10.864027 32 H 4.832236 4.221901 4.843604 5.693700 5.970237 33 H 3.240224 3.838548 6.111542 4.607168 3.883934 34 H 2.645197 4.510092 5.149836 5.945733 4.135850 35 H 6.341664 4.878599 5.739962 4.914655 6.512266 36 H 6.020824 5.792182 4.341062 6.411265 6.495005 37 H 6.910523 4.658435 5.957317 5.393465 7.551777 38 H 3.706805 5.654392 5.090492 5.583106 3.187850 39 H 4.603486 7.258902 3.369686 7.386744 4.193919 40 H 4.714020 8.513588 2.161183 9.971239 6.017743 41 H 5.591628 9.418318 2.143918 9.810259 5.318379 42 H 1.080340 6.927809 4.875596 8.203961 3.149902 43 H 7.620459 1.079855 9.811903 2.943064 8.517489 44 H 3.134654 8.551722 5.900656 8.601827 1.080361 45 H 9.176219 2.746012 11.343091 2.161945 9.653958 46 H 7.212833 4.024191 8.803124 2.146125 6.907871 47 H 10.888841 5.076797 13.182742 3.404427 10.992188 48 H 9.315831 5.884819 11.089142 3.404744 8.698435 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804702 6.146852 8.074005 7.525293 8.390099 33 H 5.748113 4.815022 6.820987 6.052664 6.952420 34 H 7.012042 6.349745 8.218329 7.659172 8.504258 35 H 6.209153 4.755859 7.159598 5.936231 7.043506 36 H 7.668898 6.417799 8.736804 7.656013 8.732620 37 H 6.493884 5.651934 7.607622 6.898569 7.785592 38 H 6.942367 5.169711 7.782348 6.244732 7.480582 39 H 8.779721 6.966944 9.660041 8.039438 9.332350 40 H 11.148922 10.203330 12.378848 11.530654 12.554992 41 H 11.191968 9.446558 12.120305 10.521564 11.816802 42 H 9.260743 8.437862 10.372159 9.642127 10.546253 43 H 2.930867 4.299466 4.259556 5.300431 5.284319 44 H 9.807661 8.157108 10.517510 8.991298 10.145454 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266321 3.314917 0.000000 34 H 9.868294 2.595267 1.778606 0.000000 35 H 8.292816 3.058508 4.276906 4.727828 0.000000 36 H 10.020023 2.493838 4.742108 4.532869 1.776047 37 H 9.104505 2.475472 4.896664 4.856700 1.774496 38 H 8.646934 4.034885 2.568281 3.478300 3.477094 39 H 10.482647 4.300057 4.508518 4.619378 3.513603 40 H 13.914149 4.513236 6.141343 4.679418 6.470434 41 H 12.962096 5.791039 6.572840 6.161508 5.545214 42 H 11.825866 4.755010 3.634099 2.541518 6.740115 43 H 6.624512 5.157612 4.669502 5.284458 5.936719 44 H 11.129619 6.907431 4.773922 5.187480 7.119738 45 H 4.583950 6.830173 6.005129 7.066113 6.642490 46 H 4.598456 5.585200 4.269215 5.814574 3.952213 47 H 2.675066 8.948868 7.736532 9.076972 8.160348 48 H 2.675715 8.056735 6.502808 8.162296 6.180790 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813245 0.000000 39 H 3.139681 4.681541 2.399553 0.000000 40 H 4.982728 6.188870 6.023456 4.948185 0.000000 41 H 4.513163 6.280408 4.739074 2.495003 4.297512 42 H 6.247150 7.042434 4.523539 5.259575 4.309745 43 H 6.831117 5.625391 6.642793 8.316913 9.352788 44 H 7.182426 8.308153 3.712042 4.569607 6.816137 45 H 7.950341 6.657741 7.495648 9.291907 11.200529 46 H 5.623841 5.094826 4.210671 5.939493 9.435431 47 H 9.705735 8.494630 8.828939 10.721143 13.289290 48 H 7.925069 7.345201 6.299333 8.004445 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047895 0.000000 43 H 10.461523 7.598381 0.000000 44 H 5.549828 4.165655 9.358828 0.000000 45 H 11.635803 9.355353 2.296819 10.330735 0.000000 46 H 8.422871 7.817680 4.765047 7.319280 4.294303 47 H 13.173600 11.225914 4.717134 11.490047 2.455647 48 H 10.456950 10.003110 6.316377 8.897102 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189452396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3768122328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" 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 4.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000477 -0.000003133 -0.000001956 2 9 0.000000319 -0.000001986 -0.000000422 3 9 -0.000000221 0.000001666 0.000000244 4 8 -0.000000167 0.000001609 0.000000549 5 7 -0.000000051 -0.000000747 0.000002474 6 7 0.000000046 -0.000000188 -0.000001336 7 7 0.000000209 0.000000579 0.000003605 8 7 0.000000195 -0.000000629 0.000005126 9 7 -0.000000367 0.000001691 -0.000000220 10 6 -0.000000083 0.000000217 0.000000141 11 6 0.000000042 -0.000000367 -0.000001676 12 6 0.000000184 -0.000001111 0.000001265 13 6 -0.000000015 0.000000490 0.000000278 14 6 -0.000000207 0.000001004 -0.000002676 15 6 0.000000176 -0.000000999 -0.000001560 16 6 0.000000076 -0.000000578 -0.000000006 17 6 -0.000000390 0.000002099 0.000000289 18 6 0.000000232 -0.000001379 -0.000001489 19 6 -0.000000010 -0.000000199 -0.000000151 20 6 -0.000000386 0.000002437 0.000000470 21 6 0.000000273 -0.000001479 0.000003704 22 6 0.000000431 -0.000002753 -0.000001879 23 6 -0.000000186 0.000001329 0.000000212 24 6 0.000000133 -0.000000711 -0.000001215 25 6 0.000000041 0.000000117 0.000004509 26 6 0.000000069 -0.000001364 -0.000001631 27 6 -0.000000126 0.000000687 -0.000000568 28 6 0.000000047 -0.000000885 -0.000001253 29 6 -0.000000322 0.000001405 -0.000000438 30 6 -0.000000240 0.000000562 -0.000000723 31 6 0.000000140 0.000001378 -0.000000631 32 1 0.000000127 -0.000001229 -0.000001887 33 1 0.000000210 -0.000001282 0.000001364 34 1 0.000000312 -0.000002232 0.000000949 35 1 -0.000000334 0.000001892 -0.000002344 36 1 -0.000000280 0.000001479 -0.000002695 37 1 -0.000000129 0.000000620 -0.000003862 38 1 -0.000000188 0.000001542 0.000001664 39 1 -0.000000498 0.000002897 0.000000590 40 1 0.000000182 -0.000001081 -0.000000296 41 1 -0.000000532 0.000003607 0.000000710 42 1 0.000000412 -0.000002493 0.000003130 43 1 0.000000569 -0.000003765 -0.000001944 44 1 -0.000000178 0.000001405 0.000005597 45 1 0.000000362 -0.000002584 -0.000002104 46 1 -0.000000238 0.000001417 -0.000000361 47 1 0.000000255 -0.000001488 -0.000001656 48 1 -0.000000371 0.000002533 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005597 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000078 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= 3.91D-11 DEPred=-2.60D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.51800821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 -0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 0.00001 0.00001 3.12243 D5 -2.84004 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35949 0.00000 0.00000 -0.00001 -0.00001 1.35949 D8 3.03700 -0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02913 0.00000 0.00000 0.00002 0.00002 -1.02911 D11 1.05639 -0.00000 0.00000 0.00001 0.00001 1.05640 D12 3.12031 0.00000 0.00000 0.00001 0.00001 3.12032 D13 1.97101 0.00000 0.00000 0.00003 0.00003 1.97103 D14 -2.22667 0.00000 0.00000 0.00002 0.00002 -2.22664 D15 -0.16274 0.00000 0.00000 0.00002 0.00002 -0.16272 D16 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02844 0.00000 0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 0.00000 0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00106 D25 3.13511 0.00000 0.00000 0.00000 0.00000 3.13512 D26 0.01466 0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91640 -0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 -0.00000 0.00000 0.00001 0.00001 1.25402 D32 -2.98333 -0.00000 0.00000 0.00000 0.00000 -2.98332 D33 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98703 D34 -0.81662 0.00000 0.00000 0.00001 0.00001 -0.81661 D35 1.22922 0.00000 0.00000 0.00001 0.00001 1.22922 D36 1.17952 0.00000 0.00000 0.00001 0.00001 1.17953 D37 -2.93325 0.00000 0.00000 0.00001 0.00001 -2.93324 D38 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88740 D39 1.23226 -0.00000 0.00000 0.00000 0.00000 1.23227 D40 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 0.00000 0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 0.00000 0.00000 -2.99637 D43 1.20275 0.00000 0.00000 0.00000 0.00000 1.20275 D44 -0.90422 0.00000 0.00000 0.00000 0.00000 -0.90422 D45 -0.88652 -0.00000 0.00000 0.00000 0.00000 -0.88651 D46 -2.97058 0.00000 0.00000 0.00000 0.00000 -2.97057 D47 1.20564 -0.00000 0.00000 0.00000 0.00000 1.20564 D48 -3.06736 0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 0.00000 0.00000 0.00000 0.00000 0.06873 D50 1.15333 -0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 0.00000 0.00000 -1.99377 D52 -0.96530 -0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 -0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98364 0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07128 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12366 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93037 D64 -1.22047 -0.00000 0.00000 -0.00001 -0.00001 -1.22048 D65 -2.17190 -0.00000 0.00000 -0.00001 -0.00001 -2.17191 D66 0.96044 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0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12317 D87 3.13048 0.00000 0.00000 0.00001 0.00001 3.13049 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92752 -0.00000 0.00000 -0.00013 -0.00013 -2.92764 D90 0.21575 -0.00000 0.00000 -0.00012 -0.00012 0.21563 D91 0.22900 -0.00000 0.00000 -0.00013 -0.00013 0.22887 D92 -2.91091 -0.00000 0.00000 -0.00013 -0.00013 -2.91104 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 -0.00001 -0.00001 0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 -0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.317034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760039 -1.707113 2.595508 2 9 0 -3.549902 -0.986259 1.770193 3 9 0 -6.992730 -0.953916 -1.394691 4 8 0 -0.814905 0.232511 -1.269214 5 7 0 -2.113622 2.018080 0.699696 6 7 0 1.554238 -1.055077 0.250572 7 7 0 -1.845341 2.724891 -0.422776 8 7 0 -3.653277 3.571428 0.626126 9 7 0 8.627971 0.998959 -1.668093 10 6 0 -1.513032 -0.224046 -0.137169 11 6 0 -0.879498 -1.583695 0.285842 12 6 0 -1.361792 0.816091 1.000597 13 6 0 -2.998515 -0.432724 -0.467581 14 6 0 -0.817878 -2.562530 -0.891225 15 6 0 0.487909 -1.412386 0.896624 16 6 0 -3.943214 -0.798716 0.489557 17 6 0 -3.470736 -0.253368 -1.767729 18 6 0 2.656784 -0.986619 1.076195 19 6 0 -5.286715 -0.979876 0.211877 20 6 0 -4.810253 -0.424931 -2.099537 21 6 0 -3.197509 2.528915 1.301413 22 6 0 2.414567 -1.304185 2.384050 23 6 0 -5.696304 -0.785236 -1.097864 24 6 0 3.951405 -0.574440 0.500169 25 6 0 -2.795566 3.643936 -0.420639 26 6 0 5.149790 -0.724756 1.208883 27 6 0 3.986557 -0.017730 -0.784052 28 6 0 6.354428 -0.319780 0.657016 29 6 0 5.185988 0.388728 -1.347132 30 6 0 6.375627 0.240315 -0.625637 31 6 0 7.621275 0.659663 -1.202540 32 1 0 -1.532483 -2.000849 1.057439 33 1 0 -0.306867 1.078890 1.099847 34 1 0 -1.726894 0.428178 1.950456 35 1 0 -0.157107 -2.177620 -1.668651 36 1 0 -1.813174 -2.713622 -1.315826 37 1 0 -0.436462 -3.528683 -0.552664 38 1 0 -1.008395 1.180278 -1.368681 39 1 0 -2.756869 0.021777 -2.534261 40 1 0 -5.984095 -1.260606 0.990655 41 1 0 -5.164519 -0.283292 -3.113216 42 1 0 -3.605917 2.119107 2.213770 43 1 0 3.099169 -1.311047 3.219132 44 1 0 -2.864456 4.390468 -1.198537 45 1 0 5.150983 -1.172756 2.196354 46 1 0 3.059661 0.093800 -1.333979 47 1 0 7.278032 -0.440849 1.211387 48 1 0 5.205200 0.821507 -2.340890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447063 0.000000 3 F 8.751824 4.676601 0.000000 4 O 4.602028 4.266568 6.291969 0.000000 5 N 5.072386 3.497845 6.084810 2.958298 0.000000 6 N 2.560200 5.325996 8.704469 3.095233 4.806163 7 N 5.961602 4.635436 6.401082 2.826697 1.353329 8 N 7.156732 4.700222 5.976151 4.774624 2.188341 9 N 9.349089 12.808727 15.744674 9.482324 11.046577 10 C 3.851476 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113084 6.371218 2.391856 3.829768 12 C 3.662303 2.937442 6.370070 2.406593 1.449334 13 C 5.013313 2.370245 4.133392 2.419360 2.855173 14 C 3.921590 4.126952 6.400775 2.820485 5.019160 15 C 1.745602 4.153147 7.837109 3.015603 4.309855 16 C 5.232667 1.352736 3.588040 3.734035 3.365398 17 C 6.249054 3.613902 3.610313 2.745548 3.617930 18 C 2.534772 6.245366 9.960897 4.363467 5.650376 19 C 6.540169 2.333433 2.343548 4.864216 4.392520 20 C 7.396999 4.108330 2.353686 4.133336 4.590841 21 C 5.939764 3.563759 5.814017 4.190274 1.340830 22 C 1.715963 6.004398 10.143905 5.112462 5.863361 23 C 7.495013 3.587925 1.340626 4.989311 4.891361 24 C 3.982237 7.619198 11.113442 5.147776 6.598904 25 C 7.097408 5.177593 6.301206 4.034962 2.088924 26 C 4.707193 8.721703 12.420624 6.529542 7.780719 27 C 4.968486 8.016261 11.036035 4.832395 6.599865 28 C 6.081088 9.988949 13.518811 7.444106 8.784946 29 C 6.286969 9.376784 12.252596 6.003431 7.754263 30 C 6.760405 10.283997 13.443607 7.219280 8.774070 31 C 8.191663 11.676532 14.704070 8.447250 10.011594 32 H 2.776256 2.367993 6.076455 3.303956 4.076456 33 H 3.337230 3.902753 7.419958 2.566497 2.075226 34 H 3.340718 2.314408 6.389775 3.352056 2.059550 35 H 4.386979 4.975545 6.949694 2.530015 5.200088 36 H 4.788844 3.939990 5.470885 3.111015 5.151855 37 H 3.828932 4.642531 7.093876 3.847498 5.928562 38 H 5.213366 4.583195 6.353560 0.972417 2.490306 39 H 6.455404 4.491477 4.493675 2.327225 3.854539 40 H 6.946818 2.570650 2.607926 5.835832 5.080847 41 H 8.349682 5.191227 2.597194 4.752425 5.398387 42 H 5.817839 3.137386 5.825372 4.845634 2.128279 43 H 2.453019 6.812860 11.102312 6.152056 6.678610 44 H 8.044391 6.179998 6.756002 4.636190 3.129738 45 H 4.441311 8.713311 12.665435 7.041076 8.074398 46 H 4.896164 7.381649 10.107025 3.877589 5.882308 47 H 6.782584 10.856053 14.515837 8.491315 9.721694 48 H 7.107840 9.839758 12.362723 6.143051 8.015117 6 7 8 9 10 6 N 0.000000 7 N 5.128225 0.000000 8 N 6.975944 2.255094 0.000000 9 N 7.611704 10.687372 12.755786 0.000000 10 C 3.201422 2.981313 4.423673 10.328572 0.000000 11 C 2.490733 4.472014 5.863867 10.043900 1.558509 12 C 3.545002 2.429676 3.603195 10.341698 1.548958 13 C 4.650873 3.361896 4.202159 11.775658 1.536027 14 C 3.033653 5.406657 6.925841 10.124811 2.553497 15 C 1.296961 4.929699 6.485445 8.868650 2.546497 16 C 5.508612 4.201098 4.381880 12.881063 2.574649 17 C 5.474180 3.649771 4.515852 12.163757 2.547978 18 C 1.379111 6.024230 7.797129 6.865035 4.409210 19 C 6.841476 5.096188 4.853255 14.179865 3.864428 20 C 6.813724 4.639354 4.973803 13.520335 3.842253 21 C 6.043870 2.199907 1.323091 12.288234 3.533521 22 C 2.313860 6.500658 7.980015 7.767286 4.790541 23 C 7.379800 5.254203 5.111420 14.446223 4.328699 24 C 2.457585 6.733475 8.662290 5.389546 5.512626 25 C 6.438326 1.321959 1.355227 11.791915 4.084915 26 C 3.735702 7.968327 9.812787 4.831762 6.815847 27 C 2.839492 6.454729 8.557904 4.833002 5.541345 28 C 4.873159 8.813182 10.737625 3.509159 7.908022 29 C 4.222184 7.466705 9.599788 3.510363 6.834937 30 C 5.068685 8.590610 10.641528 2.595248 7.917396 31 C 6.469993 9.720598 11.787192 1.159870 9.238588 32 H 3.327666 4.962009 5.977798 10.939022 2.141144 33 H 2.956145 2.719302 4.199478 9.354101 2.163951 34 H 3.981894 3.304716 3.917246 10.983757 2.197569 35 H 2.805748 5.332631 7.109202 9.341748 2.828501 36 H 4.067412 5.511442 6.830740 11.087149 2.770796 37 H 3.275179 6.411630 7.883465 10.193511 3.500324 38 H 3.766415 1.995256 4.085615 9.642721 1.934788 39 H 5.244097 3.549095 4.836488 11.459482 2.711754 40 H 7.577363 5.917031 5.377188 15.022885 4.726188 41 H 7.553305 5.225378 5.579014 13.927144 4.711022 42 H 6.368421 3.227688 2.152230 12.883773 3.923958 43 H 3.356289 7.348501 8.726842 7.732318 5.806783 44 H 7.160917 2.101082 2.149990 11.991609 4.924082 45 H 4.091025 8.426152 10.123630 5.633803 7.124217 46 H 2.469215 5.640211 7.810214 5.651285 4.737394 47 H 5.836288 9.794301 11.659091 3.490958 8.896539 48 H 4.854562 7.550640 9.738473 3.492779 7.147321 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169235 3.087474 1.393743 3.845169 4.491898 17 C 3.563908 3.640744 1.394828 3.624658 4.910496 18 C 3.672390 4.405046 5.888332 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867457 5.831144 20 C 4.741687 4.800296 2.438388 4.687046 6.166244 21 C 4.828884 2.528658 3.455466 6.032670 5.411101 22 C 3.915542 4.546472 6.180024 4.770698 2.436423 23 C 5.074821 5.075015 2.792775 5.196202 6.528078 24 C 4.939854 5.514896 7.018405 5.351125 3.585406 25 C 5.612358 3.474526 4.081978 6.530920 6.171125 26 C 6.159716 6.694647 8.324103 6.587938 4.722656 27 C 5.222586 5.699568 7.004541 5.437838 4.124351 28 C 7.352886 7.806939 9.420987 7.672610 5.972205 29 C 6.583857 6.969067 8.272513 6.705533 5.509119 30 C 7.536221 7.927408 9.399600 7.724829 6.301897 31 C 8.916898 9.250609 10.701093 9.038736 7.719118 32 H 1.093512 2.822679 2.633239 2.150218 2.110482 33 H 2.842512 1.091687 3.462192 4.181559 2.622866 34 H 2.745297 1.089040 2.864450 4.224428 3.066528 35 H 2.166711 4.187894 3.544126 1.090488 2.753591 36 H 2.171135 4.245991 2.706852 1.092579 3.447192 37 H 2.163873 4.705945 4.019492 1.092498 2.726464 38 H 3.223912 2.423015 2.715573 3.777946 3.753990 39 H 3.749006 3.882319 2.129820 3.624624 4.935219 40 H 5.163145 5.067391 3.424257 5.650335 6.474467 41 H 5.621926 5.709013 3.422469 5.387528 7.021653 42 H 4.986082 2.864565 3.751056 6.271513 5.564686 43 H 4.950587 5.417267 7.179488 5.814163 3.496139 44 H 6.467926 4.457618 4.880107 7.254454 7.021479 45 H 6.339213 6.913869 8.605725 6.862355 4.846749 46 H 4.577639 5.051851 6.142423 4.720956 3.722646 47 H 8.289030 8.733321 10.412800 8.629384 6.866493 48 H 7.050409 7.368239 8.507839 7.059086 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.795003 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505469 4.151551 6.832455 4.226521 4.784622 22 C 6.653268 7.278618 1.367481 8.008325 8.548314 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897811 7.767537 1.475717 9.251506 9.140431 25 C 4.677895 4.178454 7.308261 5.290135 4.840799 26 C 9.121711 9.132136 2.510230 10.487124 10.499428 27 C 8.069280 7.525581 2.483457 9.376096 8.903942 28 C 10.310133 10.120160 3.780602 11.668337 11.500423 29 C 9.387532 8.690688 3.763105 10.676193 10.057484 30 C 10.430805 9.924664 4.269822 11.755871 11.302160 31 C 11.778262 11.143867 5.705177 13.088349 12.510948 32 H 2.753041 3.846048 4.310333 3.981410 4.815993 33 H 4.137738 4.473027 3.612494 5.461309 5.725209 34 H 2.924306 4.162978 4.688563 4.204474 5.161137 35 H 4.570978 3.833106 4.107389 5.593197 4.990926 36 H 3.385756 3.000764 5.355822 4.171959 3.851596 37 H 4.564674 4.627191 4.322435 5.532260 5.581768 38 H 3.997828 2.877100 4.909826 5.046628 4.191059 39 H 3.350239 1.082997 6.584823 3.865838 2.145907 40 H 2.151660 3.865253 8.645646 1.082425 3.409625 41 H 3.838909 2.163361 8.900484 3.399471 1.083103 42 H 3.405931 4.636727 7.082446 4.054177 5.150453 43 H 7.570219 8.315715 2.212044 8.914949 9.572481 44 H 5.562464 4.717707 8.035643 6.057821 5.271242 45 H 9.260533 9.533796 2.740516 10.626424 10.873828 46 H 7.291236 6.553988 2.671807 8.555960 7.924059 47 H 11.250132 11.155550 4.655327 12.615960 12.533519 48 H 9.712365 8.761036 4.630357 10.947232 10.095601 21 22 23 24 25 21 C 0.000000 22 C 6.881872 0.000000 23 C 4.794174 8.841904 0.000000 24 C 7.834525 2.538387 9.781434 0.000000 25 C 2.090525 7.713344 5.337647 8.010256 0.000000 26 C 8.959483 3.032854 11.088846 1.400356 9.212465 27 C 7.902238 3.763375 9.718299 1.400137 7.716027 28 C 9.988483 4.412959 12.186730 2.421563 10.029695 29 C 9.048657 4.946559 10.948269 2.421653 8.669485 30 C 10.029762 5.209001 12.124614 2.794300 9.784551 31 C 11.260993 6.620433 13.396141 4.229677 10.864062 32 H 4.832245 4.221900 4.843599 5.693700 5.970233 33 H 3.240218 3.838546 6.111541 4.607168 3.883936 34 H 2.645195 4.510076 5.149839 5.945726 4.135849 35 H 6.341671 4.878605 5.739968 4.914656 6.512259 36 H 6.020840 5.792184 4.341069 6.411265 6.494998 37 H 6.910533 4.658438 5.957322 5.393458 7.551772 38 H 3.706811 5.654398 5.090489 5.583122 3.187848 39 H 4.603509 7.258906 3.369686 7.386757 4.193916 40 H 4.714032 8.513576 2.161183 9.971238 6.017723 41 H 5.591653 9.418318 2.143918 9.810270 5.318367 42 H 1.080340 6.927781 4.875638 8.203947 3.149902 43 H 7.620440 1.079855 9.811895 2.943069 8.517493 44 H 3.134654 8.551730 5.900627 8.601853 1.080361 45 H 9.176088 2.745992 11.343089 2.161947 9.653850 46 H 7.212992 4.024209 8.803146 2.146125 6.908063 47 H 10.888735 5.076788 13.182740 3.404427 10.992104 48 H 9.315961 5.884833 11.089163 3.404744 8.698605 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804713 6.146841 8.074013 7.525283 8.390098 33 H 5.748055 4.815095 6.820940 6.052725 6.952425 34 H 7.011988 6.349795 8.218284 7.659215 8.504257 35 H 6.209201 4.755795 7.159635 5.936175 7.043500 36 H 7.668939 6.417749 8.736836 7.655966 8.732615 37 H 6.493941 5.651851 7.607665 6.898494 7.785578 38 H 6.942351 5.169773 7.782337 6.244789 7.480602 39 H 8.779733 6.966964 9.660054 8.039459 9.332367 40 H 11.148909 10.203344 12.378838 11.530668 12.554995 41 H 11.191980 9.446572 12.120318 10.521580 11.816817 42 H 9.260657 8.437930 10.372084 9.642189 10.546246 43 H 2.930850 4.299489 4.259549 5.300454 5.284330 44 H 9.807616 8.157229 10.517477 8.991420 10.145497 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266327 3.314924 0.000000 34 H 9.868294 2.595274 1.778606 0.000000 35 H 8.292808 3.058508 4.276899 4.727827 0.000000 36 H 10.020015 2.493837 4.742108 4.532875 1.776047 37 H 9.104488 2.475474 4.896664 4.856704 1.774496 38 H 8.646955 4.034885 2.568278 3.478299 3.477090 39 H 10.482664 4.300052 4.508518 4.619383 3.513601 40 H 13.914152 4.513233 6.141343 4.679420 6.470442 41 H 12.962113 5.791032 6.572840 6.161512 5.545216 42 H 11.825861 4.755025 3.634090 2.541515 6.740129 43 H 6.624524 5.157610 4.669502 5.284442 5.936725 44 H 11.129666 6.907424 4.773926 5.187479 7.119727 45 H 4.583948 6.830196 6.005028 7.066020 6.642577 46 H 4.598456 5.585179 4.269358 5.814674 3.952082 47 H 2.675068 8.948881 7.736455 9.076900 8.160410 48 H 2.675715 8.056718 6.502907 8.162370 6.180696 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976547 4.813243 0.000000 39 H 3.139674 4.681536 2.399555 0.000000 40 H 4.982740 6.188881 6.023453 4.948185 0.000000 41 H 4.513162 6.280407 4.739073 2.495002 4.297511 42 H 6.247179 7.042452 4.523547 5.259608 4.309780 43 H 6.831118 5.625392 6.642801 8.316918 9.352772 44 H 7.182412 8.308144 3.712038 4.569594 6.816109 45 H 7.950419 6.657855 7.495610 9.291918 11.200509 46 H 5.623742 5.094675 4.210785 5.939519 9.435458 47 H 9.705789 8.494705 8.828911 10.721154 13.289272 48 H 7.924990 7.345084 6.299418 8.004468 11.858951 41 42 43 44 45 41 H 0.000000 42 H 6.047937 0.000000 43 H 10.461522 7.598348 0.000000 44 H 5.549803 4.165655 9.358840 0.000000 45 H 11.635818 9.355210 2.296767 10.330634 0.000000 46 H 8.422887 7.817820 4.765079 7.319484 4.294304 47 H 13.173614 11.225796 4.717116 11.489970 2.455644 48 H 10.456966 10.003223 6.316407 8.897292 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833463 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4185461062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3764131450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2243 2097. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3442 2642. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000388 -0.000002833 -0.000001965 2 9 0.000000269 -0.000001999 -0.000000416 3 9 -0.000000253 0.000001679 0.000000252 4 8 -0.000000338 0.000001206 0.000000422 5 7 0.000000316 -0.000000787 0.000003037 6 7 -0.000000038 -0.000000373 -0.000001379 7 7 -0.000000334 0.000000414 0.000003626 8 7 -0.000000020 -0.000000731 0.000004617 9 7 -0.000000210 0.000001795 -0.000000316 10 6 0.000000068 0.000000142 0.000000127 11 6 0.000000042 -0.000000391 -0.000001439 12 6 0.000000209 -0.000001074 0.000001330 13 6 -0.000000091 0.000000490 0.000000050 14 6 -0.000000162 0.000001007 -0.000002710 15 6 0.000000100 -0.000001185 -0.000001675 16 6 0.000000111 -0.000000490 -0.000000163 17 6 -0.000000279 0.000002007 0.000000519 18 6 0.000000096 -0.000001194 -0.000001504 19 6 0.000000072 -0.000000183 -0.000000043 20 6 -0.000000309 0.000002452 0.000000449 21 6 0.000000377 -0.000001574 0.000003387 22 6 0.000000402 -0.000002899 -0.000001727 23 6 -0.000000262 0.000001283 0.000000242 24 6 0.000000140 -0.000000643 -0.000001244 25 6 0.000000124 0.000000858 0.000004854 26 6 0.000000304 -0.000001464 -0.000001593 27 6 -0.000000098 0.000000819 -0.000000722 28 6 0.000000181 -0.000000887 -0.000001469 29 6 -0.000000162 0.000001486 -0.000000328 30 6 -0.000000043 0.000000604 -0.000000749 31 6 -0.000000440 0.000001141 -0.000000363 32 1 0.000000214 -0.000001203 -0.000001947 33 1 0.000000212 -0.000001326 0.000001452 34 1 0.000000358 -0.000002217 0.000000834 35 1 -0.000000324 0.000001863 -0.000002352 36 1 -0.000000259 0.000001511 -0.000002666 37 1 -0.000000155 0.000000599 -0.000003838 38 1 -0.000000277 0.000001584 0.000001562 39 1 -0.000000329 0.000002952 0.000000637 40 1 0.000000144 -0.000001073 -0.000000277 41 1 -0.000000565 0.000003604 0.000000669 42 1 0.000000430 -0.000002519 0.000003164 43 1 0.000000560 -0.000003748 -0.000001948 44 1 -0.000000110 0.000001407 0.000005651 45 1 0.000000385 -0.000002655 -0.000002186 46 1 -0.000000229 0.000001493 -0.000000293 47 1 0.000000186 -0.000001549 -0.000001718 48 1 -0.000000402 0.000002602 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001548 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 0.000000084 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= -4.09D-12 DEPred=-9.32D-11 R= 4.39D-02 Trust test= 4.39D-02 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.37119592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58054 0.41946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 0.00000 -0.00000 2.18377 A39 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 -0.00000 0.00000 0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.449025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760043 -1.707102 2.595520 2 9 0 -3.549908 -0.986259 1.770196 3 9 0 -6.992727 -0.953920 -1.394697 4 8 0 -0.814904 0.232498 -1.269210 5 7 0 -2.113620 2.018083 0.699687 6 7 0 1.554236 -1.055078 0.250579 7 7 0 -1.845321 2.724895 -0.422780 8 7 0 -3.653274 3.571430 0.626093 9 7 0 8.627963 0.998970 -1.668099 10 6 0 -1.513032 -0.224050 -0.137164 11 6 0 -0.879499 -1.583698 0.285856 12 6 0 -1.361796 0.816092 1.000597 13 6 0 -2.998514 -0.432730 -0.467578 14 6 0 -0.817881 -2.562541 -0.891204 15 6 0 0.487909 -1.412385 0.896634 16 6 0 -3.943215 -0.798719 0.489559 17 6 0 -3.470732 -0.253375 -1.767727 18 6 0 2.656784 -0.986616 1.076199 19 6 0 -5.286717 -0.979878 0.211875 20 6 0 -4.810248 -0.424938 -2.099538 21 6 0 -3.197517 2.528916 1.301386 22 6 0 2.414571 -1.304177 2.384056 23 6 0 -5.696302 -0.785240 -1.097867 24 6 0 3.951404 -0.574437 0.500169 25 6 0 -2.795545 3.643941 -0.420656 26 6 0 5.149797 -0.724804 1.208859 27 6 0 3.986545 -0.017675 -0.784030 28 6 0 6.354433 -0.319827 0.656989 29 6 0 5.185974 0.388786 -1.347111 30 6 0 6.375621 0.240322 -0.625640 31 6 0 7.621268 0.659672 -1.202545 32 1 0 -1.532483 -2.000846 1.057457 33 1 0 -0.306870 1.078888 1.099853 34 1 0 -1.726905 0.428184 1.950455 35 1 0 -0.157110 -2.177637 -1.668633 36 1 0 -1.813177 -2.713635 -1.315803 37 1 0 -0.436466 -3.528692 -0.552636 38 1 0 -1.008388 1.180267 -1.368682 39 1 0 -2.756863 0.021768 -2.534258 40 1 0 -5.984099 -1.260606 0.990652 41 1 0 -5.164512 -0.283300 -3.113219 42 1 0 -3.605940 2.119107 2.213736 43 1 0 3.099175 -1.311032 3.219135 44 1 0 -2.864421 4.390475 -1.198553 45 1 0 5.150996 -1.172849 2.196309 46 1 0 3.059642 0.093895 -1.333937 47 1 0 7.278044 -0.440936 1.211340 48 1 0 5.205179 0.821607 -2.340850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602026 4.266568 6.291966 0.000000 5 N 5.072388 3.497854 6.084812 2.958298 0.000000 6 N 2.560201 5.325998 8.704467 3.095228 4.806160 7 N 5.961598 4.635452 6.401100 2.826702 1.353329 8 N 7.156738 4.700232 5.976147 4.774619 2.188342 9 N 9.349087 12.808729 15.744665 9.482316 11.046565 10 C 3.851477 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662306 2.937445 6.370068 2.406595 1.449334 13 C 5.013316 2.370245 4.133392 2.419359 2.855176 14 C 3.921589 4.126946 6.400773 2.820486 5.019162 15 C 1.745602 4.153151 7.837111 3.015601 4.309855 16 C 5.232673 1.352736 3.588040 3.734034 3.365404 17 C 6.249056 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245371 9.960897 4.363462 5.650374 19 C 6.540177 2.333433 2.343548 4.864214 4.392525 20 C 7.397003 4.108330 2.353686 4.133333 4.590840 21 C 5.939773 3.563764 5.814003 4.190268 1.340830 22 C 1.715963 6.004407 10.143910 5.112459 5.863362 23 C 7.495020 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619202 11.113439 5.147770 6.598899 25 C 7.097407 5.177610 6.301224 4.034963 2.088925 26 C 4.707194 8.721715 12.420624 6.529541 7.780739 27 C 4.968484 8.016255 11.036027 4.832380 6.599828 28 C 6.081088 9.988960 13.518808 7.444105 8.784962 29 C 6.286966 9.376778 12.252587 6.003418 7.754228 30 C 6.760403 10.284000 13.443601 7.219272 8.774060 31 C 8.191662 11.676534 14.704062 8.447243 10.011583 32 H 2.776256 2.367992 6.076461 3.303956 4.076457 33 H 3.337224 3.902753 7.419958 2.566503 2.075226 34 H 3.340728 2.314408 6.389769 3.352057 2.059550 35 H 4.386978 4.975540 6.949689 2.530017 5.200090 36 H 4.788843 3.939981 5.470883 3.111017 5.151856 37 H 3.828930 4.642525 7.093877 3.847499 5.928563 38 H 5.213361 4.583198 6.353562 0.972417 2.490306 39 H 6.455404 4.491477 4.493675 2.327221 3.854534 40 H 6.946827 2.570650 2.607926 5.835831 5.080853 41 H 8.349686 5.191227 2.597194 4.752421 5.398385 42 H 5.817855 3.137381 5.825342 4.845625 2.128279 43 H 2.453020 6.812871 11.102318 6.152052 6.678612 44 H 8.044388 6.180019 6.756030 4.636193 3.129739 45 H 4.441313 8.713330 12.665436 7.041079 8.074439 46 H 4.896160 7.381634 10.107014 3.877564 5.882241 47 H 6.782586 10.856069 14.515836 8.491316 9.721723 48 H 7.107837 9.839747 12.362710 6.143033 8.015062 6 7 8 9 10 6 N 0.000000 7 N 5.128215 0.000000 8 N 6.975940 2.255094 0.000000 9 N 7.611705 10.687343 12.755769 0.000000 10 C 3.201419 2.981320 4.423672 10.328568 0.000000 11 C 2.490733 4.472018 5.863867 10.043900 1.558510 12 C 3.545003 2.429676 3.603195 10.341695 1.548958 13 C 4.650871 3.361912 4.202157 11.775652 1.536026 14 C 3.033653 5.406665 6.925839 10.124816 2.553497 15 C 1.296961 4.929696 6.485445 8.868650 2.546496 16 C 5.508612 4.201116 4.381884 12.881059 2.574649 17 C 5.474175 3.649786 4.515842 12.163746 2.547977 18 C 1.379111 6.024218 7.797128 6.865034 4.409209 19 C 6.841476 5.096208 4.853259 14.179861 3.864428 20 C 6.813720 4.639370 4.973793 13.520324 3.842252 21 C 6.043870 2.199906 1.323091 12.288228 3.533516 22 C 2.313861 6.500648 7.980020 7.767283 4.790542 23 C 7.379798 5.254221 5.111417 14.446215 4.328699 24 C 2.457585 6.733457 8.662285 5.389545 5.512624 25 C 6.438317 1.321959 1.355227 11.791883 4.084919 26 C 3.735698 7.968334 9.812813 4.831762 6.815851 27 C 2.839497 6.454677 8.557859 4.833002 5.541333 28 C 4.873156 8.813183 10.737645 3.509159 7.908025 29 C 4.222188 7.466652 9.599742 3.510363 6.834926 30 C 5.068685 8.590585 10.641515 2.595248 7.917392 31 C 6.469993 9.720570 11.787177 1.159870 9.238584 32 H 3.327666 4.962015 5.977799 10.939022 2.141144 33 H 2.956145 2.719298 4.199480 9.354100 2.163952 34 H 3.981901 3.304716 3.917247 10.983761 2.197568 35 H 2.805748 5.332638 7.109198 9.341753 2.828502 36 H 4.067412 5.511455 6.830737 11.087153 2.770796 37 H 3.275182 6.411636 7.883463 10.193520 3.500324 38 H 3.766405 1.995260 4.085611 9.642705 1.934789 39 H 5.244091 3.549104 4.836473 11.459468 2.711752 40 H 7.577364 5.917051 5.377195 15.022882 4.726189 41 H 7.553301 5.225392 5.579000 13.927130 4.711021 42 H 6.368426 3.227688 2.152230 12.883777 3.923949 43 H 3.356289 7.348489 8.726848 7.732313 5.806783 44 H 7.160905 2.101082 2.149990 11.991566 4.924088 45 H 4.091017 8.426179 10.123681 5.633804 7.124225 46 H 2.469226 5.640127 7.810135 5.651285 4.737373 47 H 5.836284 9.794316 11.659129 3.490957 8.896545 48 H 4.854568 7.550566 9.738401 3.492779 7.147306 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845164 4.491900 17 C 3.563910 3.640741 1.394828 3.624661 4.910496 18 C 3.672390 4.405049 5.888330 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867453 5.831146 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828882 2.528658 3.455457 6.032665 5.411103 22 C 3.915542 4.546476 6.180026 4.770697 2.436423 23 C 5.074822 5.075014 2.792774 5.196201 6.528079 24 C 4.939854 5.514897 7.018402 5.351126 3.585406 25 C 5.612362 3.474526 4.081990 6.530926 6.171123 26 C 6.159711 6.694667 8.324105 6.587922 4.722652 27 C 5.222592 5.699544 7.004531 5.437861 4.124354 28 C 7.352882 7.806956 9.420988 7.672597 5.972203 29 C 6.583861 6.969046 8.272503 6.705554 5.509121 30 C 7.536222 7.927407 9.399595 7.724832 6.301897 31 C 8.916898 9.250607 10.701088 9.038740 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745298 1.089040 2.864446 4.224428 3.066535 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715575 3.777947 3.753985 39 H 3.749008 3.882314 2.129819 3.624629 4.935217 40 H 5.163145 5.067392 3.424257 5.650330 6.474470 41 H 5.621929 5.709010 3.422468 5.387531 7.021654 42 H 4.986077 2.864565 3.751037 6.271503 5.564691 43 H 4.950588 5.417271 7.179491 5.814163 3.496140 44 H 6.467931 4.457618 4.880124 7.254462 7.021475 45 H 6.339203 6.913904 8.605730 6.862323 4.846742 46 H 4.577650 5.051805 6.142407 4.721001 3.722652 47 H 8.289024 8.733347 10.412803 8.629362 6.866490 48 H 7.050417 7.368206 8.507825 7.059120 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794999 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151535 6.832460 4.226514 4.784604 22 C 6.653274 7.278618 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897812 7.767531 1.475717 9.251506 9.140425 25 C 4.677913 4.178463 7.308250 5.290155 4.840811 26 C 9.121717 9.132132 2.510230 10.487128 10.499424 27 C 8.069272 7.525570 2.483457 9.376089 8.903931 28 C 10.310137 10.120155 3.780602 11.668340 11.500417 29 C 9.387525 8.690676 3.763105 10.676185 10.057472 30 C 10.430803 9.924655 4.269822 11.755868 11.302151 31 C 11.778259 11.143857 5.705176 13.088345 12.510938 32 H 2.753044 3.846054 4.310333 3.981414 4.815999 33 H 4.137738 4.473027 3.612494 5.461309 5.725208 34 H 2.924302 4.162972 4.688573 4.204469 5.161131 35 H 4.570973 3.833105 4.107388 5.593192 4.990924 36 H 3.385749 3.000768 5.355822 4.171953 3.851598 37 H 4.564671 4.627194 4.322436 5.532257 5.581771 38 H 3.997831 2.877100 4.909817 5.046631 4.191059 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900480 3.399471 1.083103 42 H 3.405913 4.636701 7.082458 4.054154 5.150423 43 H 7.570226 8.315715 2.212043 8.914957 9.572483 44 H 5.562486 4.717724 8.035627 6.057848 5.271264 45 H 9.260543 9.533794 2.740515 10.626432 10.873825 46 H 7.291221 6.553973 2.671807 8.555947 7.924046 47 H 11.250140 11.155546 4.655327 12.615966 12.533514 48 H 9.712352 8.761021 4.630357 10.947220 10.095587 21 22 23 24 25 21 C 0.000000 22 C 6.881882 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834527 2.538387 9.781431 0.000000 25 C 2.090525 7.713339 5.337664 8.010240 0.000000 26 C 8.959514 3.032857 11.088846 1.400356 9.212476 27 C 7.902204 3.763370 9.718291 1.400137 7.715972 28 C 9.988509 4.412960 12.186728 2.421563 10.029699 29 C 9.048624 4.946555 10.948260 2.421653 8.669429 30 C 10.029759 5.208999 12.124607 2.794299 9.784525 31 C 11.260988 6.620431 13.396134 4.229676 10.864032 32 H 4.832243 4.221901 4.843605 5.693700 5.970240 33 H 3.240221 3.838544 6.111540 4.607168 3.883935 34 H 2.645196 4.510089 5.149833 5.945735 4.135850 35 H 6.341666 4.878603 5.739964 4.914656 6.512262 36 H 6.020832 5.792183 4.341067 6.411265 6.495007 37 H 6.910529 4.658437 5.957322 5.393461 7.551777 38 H 3.706805 5.654392 5.090491 5.583110 3.187848 39 H 4.603491 7.258903 3.369686 7.386748 4.193918 40 H 4.714029 8.513585 2.161183 9.971239 6.017745 41 H 5.591633 9.418318 2.143918 9.810263 5.318376 42 H 1.080340 6.927801 4.875608 8.203958 3.149902 43 H 7.620452 1.079855 9.811900 2.943067 8.517486 44 H 3.134654 8.551719 5.900654 8.601829 1.080361 45 H 9.176144 2.746000 11.343091 2.161946 9.653885 46 H 7.212925 4.024201 8.803134 2.146125 6.907976 47 H 10.888779 5.076792 13.182740 3.404427 10.992126 48 H 9.315905 5.884827 11.089150 3.404744 8.698523 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748078 4.815068 6.820959 6.052702 6.952425 34 H 7.012016 6.349780 8.218308 7.659202 8.504263 35 H 6.209183 4.755822 7.159621 5.936199 7.043504 36 H 7.668923 6.417769 8.736824 7.655986 8.732618 37 H 6.493919 5.651885 7.607648 6.898525 7.785584 38 H 6.942352 5.169742 7.782336 6.244759 7.480588 39 H 8.779724 6.966950 9.660044 8.039445 9.332355 40 H 11.148916 10.203338 12.378843 11.530661 12.554994 41 H 11.191972 9.446561 12.120309 10.521568 11.816806 42 H 9.260698 8.437906 10.372120 9.642167 10.546253 43 H 2.930857 4.299480 4.259552 5.300445 5.284325 44 H 9.807619 8.157165 10.517473 8.991353 10.145461 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266326 3.314919 0.000000 34 H 9.868299 2.595271 1.778606 0.000000 35 H 8.292812 3.058508 4.276903 4.727828 0.000000 36 H 10.020019 2.493837 4.742109 4.532871 1.776047 37 H 9.104496 2.475473 4.896663 4.856704 1.774496 38 H 8.646940 4.034885 2.568281 3.478299 3.477091 39 H 10.482651 4.300057 4.508517 4.619377 3.513603 40 H 13.914151 4.513236 6.141342 4.679416 6.470436 41 H 12.962100 5.791039 6.572839 6.161505 5.545215 42 H 11.825866 4.755019 3.634095 2.541517 6.740120 43 H 6.624519 5.157611 4.669499 5.284456 5.936723 44 H 11.129626 6.907432 4.773923 5.187480 7.119733 45 H 4.583949 6.830187 6.005068 7.066065 6.642543 46 H 4.598456 5.585187 4.269303 5.814638 3.952135 47 H 2.675067 8.948876 7.736486 9.076936 8.160386 48 H 2.675715 8.056725 6.502870 8.162344 6.180735 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139683 4.681542 2.399552 0.000000 40 H 4.982732 6.188876 6.023456 4.948185 0.000000 41 H 4.513167 6.280412 4.739072 2.495003 4.297512 42 H 6.247162 7.042443 4.523540 5.259582 4.309760 43 H 6.831118 5.625392 6.642794 8.316915 9.352783 44 H 7.182426 8.308151 3.712040 4.569603 6.816138 45 H 7.950388 6.657809 7.495620 9.291911 11.200520 46 H 5.623782 5.094736 4.210733 5.939503 9.435446 47 H 9.705768 8.494675 8.828916 10.721145 13.289281 48 H 7.925023 7.345132 6.299377 8.004452 11.858940 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.461523 7.598371 0.000000 44 H 5.549824 4.165655 9.358826 0.000000 45 H 11.635811 9.355276 2.296788 10.330661 0.000000 46 H 8.422875 7.817765 4.765066 7.319389 4.294304 47 H 13.173605 11.225850 4.717123 11.489983 2.455645 48 H 10.456953 10.003178 6.316395 8.897196 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4185903798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3764574085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1433 726. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000472 -0.000003053 -0.000002002 2 9 0.000000312 -0.000002009 -0.000000417 3 9 -0.000000245 0.000001666 0.000000250 4 8 -0.000000169 0.000001524 0.000000573 5 7 0.000000196 -0.000000922 0.000002686 6 7 0.000000035 -0.000000350 -0.000001416 7 7 0.000000084 0.000000504 0.000003621 8 7 0.000000185 -0.000000653 0.000004846 9 7 -0.000000216 0.000001786 -0.000000301 10 6 -0.000000087 0.000000151 0.000000078 11 6 0.000000036 -0.000000315 -0.000001542 12 6 0.000000170 -0.000001131 0.000001294 13 6 -0.000000124 0.000000553 0.000000151 14 6 -0.000000193 0.000001011 -0.000002676 15 6 0.000000110 -0.000001024 -0.000001550 16 6 0.000000076 -0.000000521 -0.000000185 17 6 -0.000000258 0.000002016 0.000000498 18 6 0.000000180 -0.000001344 -0.000001510 19 6 0.000000111 -0.000000191 -0.000000009 20 6 -0.000000368 0.000002453 0.000000448 21 6 0.000000278 -0.000001443 0.000003556 22 6 0.000000381 -0.000002732 -0.000001776 23 6 -0.000000263 0.000001319 0.000000171 24 6 0.000000059 -0.000000643 -0.000001263 25 6 -0.000000110 0.000000472 0.000004722 26 6 0.000000266 -0.000001527 -0.000001611 27 6 -0.000000146 0.000000838 -0.000000623 28 6 0.000000160 -0.000000850 -0.000001417 29 6 -0.000000188 0.000001457 -0.000000359 30 6 -0.000000049 0.000000605 -0.000000757 31 6 -0.000000364 0.000001167 -0.000000404 32 1 0.000000150 -0.000001196 -0.000001933 33 1 0.000000180 -0.000001259 0.000001384 34 1 0.000000372 -0.000002238 0.000000894 35 1 -0.000000320 0.000001877 -0.000002360 36 1 -0.000000256 0.000001506 -0.000002672 37 1 -0.000000146 0.000000606 -0.000003840 38 1 -0.000000185 0.000001510 0.000001634 39 1 -0.000000493 0.000002874 0.000000608 40 1 0.000000138 -0.000001070 -0.000000289 41 1 -0.000000554 0.000003603 0.000000674 42 1 0.000000422 -0.000002524 0.000003164 43 1 0.000000551 -0.000003748 -0.000001937 44 1 -0.000000127 0.000001369 0.000005627 45 1 0.000000373 -0.000002608 -0.000002147 46 1 -0.000000224 0.000001439 -0.000000328 47 1 0.000000190 -0.000001513 -0.000001684 48 1 -0.000000401 0.000002557 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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= 1.55D-11 DEPred=-4.45D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.01293472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 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0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.02467 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.475523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707106 2.595522 2 9 0 -3.549909 -0.986259 1.770196 3 9 0 -6.992727 -0.953915 -1.394698 4 8 0 -0.814901 0.232494 -1.269208 5 7 0 -2.113615 2.018081 0.699685 6 7 0 1.554235 -1.055081 0.250580 7 7 0 -1.845310 2.724894 -0.422780 8 7 0 -3.653267 3.571431 0.626084 9 7 0 8.627955 0.998984 -1.668100 10 6 0 -1.513031 -0.224053 -0.137162 11 6 0 -0.879500 -1.583701 0.285859 12 6 0 -1.361795 0.816090 1.000599 13 6 0 -2.998513 -0.432731 -0.467578 14 6 0 -0.817883 -2.562546 -0.891199 15 6 0 0.487908 -1.412388 0.896637 16 6 0 -3.943216 -0.798718 0.489559 17 6 0 -3.470731 -0.253376 -1.767727 18 6 0 2.656783 -0.986618 1.076199 19 6 0 -5.286717 -0.979876 0.211875 20 6 0 -4.810247 -0.424937 -2.099538 21 6 0 -3.197515 2.528916 1.301379 22 6 0 2.414571 -1.304180 2.384057 23 6 0 -5.696302 -0.785237 -1.097868 24 6 0 3.951402 -0.574437 0.500169 25 6 0 -2.795533 3.643941 -0.420662 26 6 0 5.149797 -0.724811 1.208854 27 6 0 3.986540 -0.017667 -0.784026 28 6 0 6.354431 -0.319830 0.656984 29 6 0 5.185967 0.388798 -1.347107 30 6 0 6.375616 0.240328 -0.625641 31 6 0 7.621261 0.659682 -1.202546 32 1 0 -1.532485 -2.000847 1.057461 33 1 0 -0.306869 1.078884 1.099856 34 1 0 -1.726907 0.428184 1.950456 35 1 0 -0.157113 -2.177644 -1.668629 36 1 0 -1.813180 -2.713640 -1.315798 37 1 0 -0.436469 -3.528696 -0.552630 38 1 0 -1.008381 1.180263 -1.368679 39 1 0 -2.756860 0.021766 -2.534258 40 1 0 -5.984100 -1.260602 0.990652 41 1 0 -5.164510 -0.283300 -3.113219 42 1 0 -3.605943 2.119107 2.213726 43 1 0 3.099176 -1.311033 3.219136 44 1 0 -2.864404 4.390475 -1.198559 45 1 0 5.150998 -1.172863 2.196302 46 1 0 3.059635 0.093907 -1.333930 47 1 0 7.278044 -0.440944 1.211332 48 1 0 5.205170 0.821625 -2.340844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602025 4.266568 6.291967 0.000000 5 N 5.072389 3.497856 6.084812 2.958297 0.000000 6 N 2.560201 5.325998 8.704466 3.095224 4.806157 7 N 5.961597 4.635456 6.401106 2.826701 1.353329 8 N 7.156741 4.700235 5.976145 4.774615 2.188342 9 N 9.349087 12.808725 15.744659 9.482307 11.046552 10 C 3.851477 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113082 6.371221 2.391855 3.829769 12 C 3.662307 2.937445 6.370068 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921588 4.126944 6.400773 2.820487 5.019161 15 C 1.745602 4.153151 7.837112 3.015599 4.309854 16 C 5.232676 1.352736 3.588040 3.734035 3.365405 17 C 6.249058 3.613902 3.610313 2.745546 3.617928 18 C 2.534771 6.245371 9.960896 4.363457 5.650371 19 C 6.540180 2.333433 2.343548 4.864215 4.392526 20 C 7.397005 4.108330 2.353686 4.133335 4.590840 21 C 5.939777 3.563766 5.813999 4.190265 1.340830 22 C 1.715963 6.004409 10.143911 5.112455 5.863361 23 C 7.495023 3.587925 1.340626 4.989310 4.891363 24 C 3.982237 7.619201 11.113437 5.147764 6.598893 25 C 7.097407 5.177614 6.301227 4.034960 2.088925 26 C 4.707195 8.721717 12.420622 6.529536 7.780737 27 C 4.968483 8.016251 11.036022 4.832371 6.599815 28 C 6.081089 9.988960 13.518806 7.444098 8.784957 29 C 6.286966 9.376774 12.252581 6.003409 7.754214 30 C 6.760403 10.283998 13.443596 7.219264 8.774050 31 C 8.191661 11.676531 14.704057 8.447234 10.011571 32 H 2.776257 2.367991 6.076463 3.303956 4.076457 33 H 3.337223 3.902753 7.419958 2.566503 2.075225 34 H 3.340732 2.314407 6.389767 3.352057 2.059550 35 H 4.386977 4.975538 6.949689 2.530017 5.200089 36 H 4.788843 3.939978 5.470883 3.111019 5.151856 37 H 3.828929 4.642523 7.093877 3.847499 5.928563 38 H 5.213359 4.583199 6.353565 0.972417 2.490303 39 H 6.455405 4.491477 4.493675 2.327223 3.854533 40 H 6.946830 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752423 5.398384 42 H 5.817862 3.137381 5.825333 4.845622 2.128279 43 H 2.453020 6.812873 11.102320 6.152049 6.678610 44 H 8.044387 6.180023 6.756037 4.636190 3.129739 45 H 4.441315 8.713333 12.665437 7.041075 8.074441 46 H 4.896158 7.381628 10.107008 3.877554 5.882224 47 H 6.782586 10.856070 14.515834 8.491310 9.721721 48 H 7.107836 9.839741 12.362703 6.143023 8.015045 6 7 8 9 10 6 N 0.000000 7 N 5.128209 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611704 10.687323 12.755751 0.000000 10 C 3.201417 2.981321 4.423670 10.328562 0.000000 11 C 2.490732 4.472018 5.863866 10.043900 1.558509 12 C 3.545002 2.429676 3.603195 10.341688 1.548958 13 C 4.650869 3.361916 4.202155 11.775646 1.536027 14 C 3.033653 5.406666 6.925837 10.124818 2.553497 15 C 1.296961 4.929693 6.485444 8.868650 2.546496 16 C 5.508611 4.201120 4.381885 12.881055 2.574649 17 C 5.474173 3.649790 4.515839 12.163739 2.547977 18 C 1.379111 6.024210 7.797125 6.865034 4.409207 19 C 6.841475 5.096213 4.853259 14.179855 3.864428 20 C 6.813719 4.639375 4.973789 13.520317 3.842253 21 C 6.043868 2.199906 1.323091 12.288216 3.533514 22 C 2.313861 6.500643 7.980019 7.767283 4.790541 23 C 7.379797 5.254227 5.111415 14.446209 4.328699 24 C 2.457585 6.733446 8.662278 5.389545 5.512621 25 C 6.438312 1.321959 1.355227 11.791861 4.084919 26 C 3.735697 7.968326 9.812810 4.831762 6.815849 27 C 2.839498 6.454658 8.557843 4.833002 5.541327 28 C 4.873156 8.813172 10.737639 3.509159 7.908022 29 C 4.222188 7.466632 9.599724 3.510362 6.834920 30 C 5.068685 8.590568 10.641502 2.595248 7.917387 31 C 6.469993 9.720551 11.787161 1.159870 9.238579 32 H 3.327666 4.962015 5.977799 10.939022 2.141144 33 H 2.956144 2.719296 4.199480 9.354093 2.163952 34 H 3.981902 3.304716 3.917248 10.983758 2.197568 35 H 2.805748 5.332637 7.109196 9.341755 2.828502 36 H 4.067412 5.511457 6.830735 11.087155 2.770796 37 H 3.275183 6.411637 7.883462 10.193525 3.500324 38 H 3.766400 1.995259 4.085607 9.642691 1.934789 39 H 5.244088 3.549108 4.836469 11.459459 2.711753 40 H 7.577364 5.917056 5.377196 15.022878 4.726188 41 H 7.553299 5.225397 5.578996 13.927122 4.711021 42 H 6.368426 3.227688 2.152230 12.883770 3.923947 43 H 3.356289 7.348483 8.726847 7.732312 5.806782 44 H 7.160898 2.101082 2.149991 11.991539 4.924088 45 H 4.091016 8.426175 10.123685 5.633804 7.124225 46 H 2.469227 5.640104 7.810114 5.651285 4.737365 47 H 5.836283 9.794306 11.659126 3.490957 8.896543 48 H 4.854568 7.550541 9.738377 3.492778 7.147299 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491900 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405047 5.888329 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867452 5.831147 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828881 2.528658 3.455454 6.032663 5.411104 22 C 3.915542 4.546475 6.180026 4.770697 2.436423 23 C 5.074823 5.075013 2.792775 5.196201 6.528080 24 C 4.939854 5.514894 7.018400 5.351127 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171121 26 C 6.159710 6.694667 8.324103 6.587921 4.722652 27 C 5.222591 5.699537 7.004526 5.437865 4.124354 28 C 7.352881 7.806954 9.420985 7.672597 5.972203 29 C 6.583861 6.969038 8.272497 6.705558 5.509121 30 C 7.536221 7.927401 9.399590 7.724834 6.301897 31 C 8.916898 9.250601 10.701082 9.038742 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224427 3.066537 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715577 3.777949 3.753982 39 H 3.749009 3.882315 2.129819 3.624629 4.935216 40 H 5.163145 5.067391 3.424257 5.650329 6.474471 41 H 5.621929 5.709010 3.422469 5.387532 7.021654 42 H 4.986076 2.864565 3.751032 6.271500 5.564693 43 H 4.950588 5.417271 7.179491 5.814163 3.496140 44 H 6.467930 4.457618 4.880126 7.254462 7.021472 45 H 6.339202 6.913907 8.605730 6.862319 4.846742 46 H 4.577649 5.051794 6.142400 4.721007 3.722652 47 H 8.289024 8.733347 10.412801 8.629361 6.866489 48 H 7.050416 7.368195 8.507817 7.059125 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.794998 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151531 6.832459 4.226512 4.784599 22 C 6.653275 7.278618 1.367481 8.008333 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897810 7.767528 1.475717 9.251505 9.140422 25 C 4.677916 4.178463 7.308244 5.290159 4.840813 26 C 9.121717 9.132129 2.510230 10.487128 10.499422 27 C 8.069268 7.525564 2.483457 9.376084 8.903926 28 C 10.310136 10.120151 3.780602 11.668339 11.500413 29 C 9.387519 8.690669 3.763104 10.676180 10.057466 30 C 10.430800 9.924649 4.269822 11.755865 11.302145 31 C 11.778255 11.143850 5.705176 13.088340 12.510931 32 H 2.753044 3.846055 4.310334 3.981415 4.816001 33 H 4.137737 4.473027 3.612492 5.461309 5.725209 34 H 2.924301 4.162971 4.688574 4.204467 5.161129 35 H 4.570972 3.833105 4.107388 5.593191 4.990924 36 H 3.385748 3.000768 5.355822 4.171952 3.851599 37 H 4.564670 4.627194 4.322437 5.532257 5.581772 38 H 3.997833 2.877104 4.909810 5.046633 4.191063 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405908 4.636694 7.082460 4.054147 5.150414 43 H 7.570228 8.315715 2.212043 8.914959 9.572483 44 H 5.562491 4.717726 8.035619 6.057854 5.271268 45 H 9.260544 9.533792 2.740515 10.626434 10.873823 46 H 7.291215 6.553966 2.671807 8.555941 7.924039 47 H 11.250139 11.155543 4.655327 12.615966 12.533511 48 H 9.712345 8.761013 4.630357 10.947213 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881884 0.000000 23 C 4.794156 8.841909 0.000000 24 C 7.834523 2.538387 9.781429 0.000000 25 C 2.090525 7.713335 5.337667 8.010229 0.000000 26 C 8.959515 3.032858 11.088845 1.400356 9.212469 27 C 7.902192 3.763370 9.718286 1.400137 7.715952 28 C 9.988507 4.412961 12.186726 2.421563 10.029689 29 C 9.048611 4.946554 10.948254 2.421653 8.669406 30 C 10.029750 5.208999 12.124603 2.794299 9.784507 31 C 11.260977 6.620431 13.396128 4.229676 10.864012 32 H 4.832243 4.221901 4.843606 5.693701 5.970240 33 H 3.240222 3.838542 6.111540 4.607165 3.883934 34 H 2.645197 4.510092 5.149832 5.945736 4.135850 35 H 6.341663 4.878602 5.739963 4.914656 6.512260 36 H 6.020829 5.792183 4.341067 6.411266 6.495007 37 H 6.910527 4.658437 5.957322 5.393463 7.551776 38 H 3.706802 5.654386 5.090494 5.583101 3.187845 39 H 4.603486 7.258902 3.369686 7.386744 4.193917 40 H 4.714028 8.513587 2.161183 9.971239 6.017749 41 H 5.591628 9.418318 2.143918 9.810259 5.318377 42 H 1.080340 6.927806 4.875600 8.203958 3.149902 43 H 7.620454 1.079855 9.811902 2.943067 8.517481 44 H 3.134654 8.551714 5.900660 8.601816 1.080361 45 H 9.176150 2.746002 11.343091 2.161946 9.653883 46 H 7.212909 4.024200 8.803128 2.146125 6.907952 47 H 10.888779 5.076793 13.182738 3.404427 10.992117 48 H 9.315886 5.884826 11.089142 3.404744 8.698495 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748078 4.815059 6.820958 6.052694 6.952419 34 H 7.012020 6.349775 8.218310 7.659197 8.504261 35 H 6.209180 4.755826 7.159620 5.936203 7.043505 36 H 7.668922 6.417772 8.736823 7.655989 8.732619 37 H 6.493918 5.651892 7.607649 6.898532 7.785588 38 H 6.942344 5.169728 7.782326 6.244745 7.480575 39 H 8.779720 6.966944 9.660039 8.039437 9.332348 40 H 11.148917 10.203334 12.378843 11.530657 12.554991 41 H 11.191969 9.446556 12.120304 10.521561 11.816799 42 H 9.260703 8.437898 10.372122 9.642157 10.546248 43 H 2.930859 4.299478 4.259553 5.300443 5.284325 44 H 9.807609 8.157143 10.517459 8.991327 10.145439 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266320 3.314917 0.000000 34 H 9.868296 2.595270 1.778606 0.000000 35 H 8.292814 3.058508 4.276904 4.727829 0.000000 36 H 10.020021 2.493837 4.742109 4.532870 1.776047 37 H 9.104500 2.475473 4.896663 4.856703 1.774496 38 H 8.646927 4.034885 2.568280 3.478298 3.477092 39 H 10.482643 4.300058 4.508519 4.619376 3.513602 40 H 13.914147 4.513237 6.141342 4.679414 6.470434 41 H 12.962092 5.791041 6.572840 6.161504 5.545215 42 H 11.825860 4.755018 3.634097 2.541517 6.740117 43 H 6.624518 5.157612 4.669496 5.284458 5.936723 44 H 11.129601 6.907433 4.773922 5.187480 7.119731 45 H 4.583949 6.830187 6.005070 7.066071 6.642538 46 H 4.598456 5.585187 4.269291 5.814630 3.952143 47 H 2.675067 8.948876 7.736486 9.076939 8.160383 48 H 2.675714 8.056725 6.502859 8.162337 6.180741 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139684 4.681543 2.399556 0.000000 40 H 4.982730 6.188876 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739076 2.495003 4.297512 42 H 6.247158 7.042441 4.523536 5.259576 4.309754 43 H 6.831118 5.625392 6.642788 8.316914 9.352785 44 H 7.182427 8.308151 3.712037 4.569604 6.816144 45 H 7.950385 6.657805 7.495615 9.291908 11.200523 46 H 5.623787 5.094746 4.210717 5.939496 9.435440 47 H 9.705766 8.494674 8.828908 10.721140 13.289282 48 H 7.925027 7.345141 6.299360 8.004443 11.858933 41 42 43 44 45 41 H 0.000000 42 H 6.047895 0.000000 43 H 10.461523 7.598377 0.000000 44 H 5.549827 4.165655 9.358820 0.000000 45 H 11.635809 9.355287 2.296792 10.330657 0.000000 46 H 8.422869 7.817752 4.765064 7.319362 4.294304 47 H 13.173600 11.225855 4.717125 11.489971 2.455645 48 H 10.456944 10.003163 6.316393 8.897164 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189318973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767989178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000002949 -0.000001994 2 9 0.000000299 -0.000001982 -0.000000406 3 9 -0.000000259 0.000001659 0.000000249 4 8 -0.000000287 0.000001400 0.000000462 5 7 0.000000241 -0.000000719 0.000002766 6 7 0.000000045 -0.000000283 -0.000001395 7 7 -0.000000168 0.000000347 0.000003569 8 7 0.000000100 -0.000000588 0.000004771 9 7 -0.000000209 0.000001729 -0.000000290 10 6 0.000000001 0.000000143 0.000000168 11 6 0.000000035 -0.000000359 -0.000001570 12 6 0.000000152 -0.000001099 0.000001328 13 6 -0.000000074 0.000000532 0.000000061 14 6 -0.000000195 0.000000993 -0.000002671 15 6 0.000000123 -0.000001133 -0.000001550 16 6 0.000000099 -0.000000551 -0.000000133 17 6 -0.000000245 0.000002052 0.000000519 18 6 0.000000166 -0.000001302 -0.000001464 19 6 0.000000068 -0.000000199 -0.000000041 20 6 -0.000000367 0.000002447 0.000000448 21 6 0.000000384 -0.000001522 0.000003556 22 6 0.000000410 -0.000002805 -0.000001819 23 6 -0.000000216 0.000001302 0.000000181 24 6 0.000000067 -0.000000640 -0.000001248 25 6 0.000000007 0.000000530 0.000004811 26 6 0.000000240 -0.000001429 -0.000001592 27 6 -0.000000129 0.000000781 -0.000000664 28 6 0.000000135 -0.000000799 -0.000001439 29 6 -0.000000162 0.000001388 -0.000000359 30 6 -0.000000035 0.000000590 -0.000000754 31 6 -0.000000370 0.000001211 -0.000000416 32 1 0.000000170 -0.000001201 -0.000001935 33 1 0.000000197 -0.000001290 0.000001386 34 1 0.000000377 -0.000002208 0.000000890 35 1 -0.000000316 0.000001887 -0.000002363 36 1 -0.000000268 0.000001501 -0.000002681 37 1 -0.000000144 0.000000609 -0.000003854 38 1 -0.000000226 0.000001533 0.000001614 39 1 -0.000000439 0.000002927 0.000000606 40 1 0.000000151 -0.000001079 -0.000000287 41 1 -0.000000546 0.000003604 0.000000681 42 1 0.000000427 -0.000002503 0.000003188 43 1 0.000000557 -0.000003770 -0.000001940 44 1 -0.000000152 0.000001377 0.000005618 45 1 0.000000361 -0.000002596 -0.000002121 46 1 -0.000000226 0.000001434 -0.000000332 47 1 0.000000187 -0.000001508 -0.000001671 48 1 -0.000000402 0.000002536 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000056 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.82D-12 DEPred=-1.48D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.07520252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04911 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 -0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 -0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 A48 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 0.00000 0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A58 2.11121 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 0.00000 0.00001 0.00001 3.12244 D5 -2.84003 0.00000 0.00000 -0.00001 -0.00001 -2.84004 D6 -0.75446 -0.00000 0.00000 -0.00001 -0.00001 -0.75447 D7 1.35949 0.00000 0.00000 -0.00001 -0.00001 1.35948 D8 3.03700 0.00000 0.00000 0.00001 0.00001 3.03701 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 0.00000 0.00000 0.00002 0.00002 -1.02911 D11 1.05639 0.00000 0.00000 0.00001 0.00001 1.05640 D12 3.12031 0.00000 0.00000 0.00001 0.00001 3.12032 D13 1.97102 0.00000 0.00000 0.00002 0.00002 1.97104 D14 -2.22666 0.00000 0.00000 0.00002 0.00002 -2.22664 D15 -0.16274 0.00000 0.00000 0.00002 0.00002 -0.16271 D16 -0.01651 -0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00001 -0.00001 -3.02845 D19 0.11917 0.00000 0.00000 -0.00001 -0.00001 0.11916 D20 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 -0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 0.00000 0.00000 3.13512 D26 0.01466 0.00000 0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91640 0.00000 0.00000 0.00000 0.00000 -0.91639 D31 1.25402 0.00000 0.00000 0.00001 0.00001 1.25402 D32 -2.98333 0.00000 0.00000 0.00001 0.00001 -2.98332 D33 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98703 D34 -0.81662 0.00000 0.00000 0.00001 0.00001 -0.81661 D35 1.22922 0.00000 0.00000 0.00001 0.00001 1.22922 D36 1.17953 -0.00000 0.00000 0.00000 0.00000 1.17953 D37 -2.93325 0.00000 0.00000 0.00001 0.00001 -2.93324 D38 -0.88741 -0.00000 0.00000 0.00000 0.00000 -0.88740 D39 1.23226 0.00000 0.00000 0.00001 0.00001 1.23227 D40 -0.85180 -0.00000 0.00000 0.00001 0.00001 -0.85180 D41 -2.95877 0.00000 0.00000 0.00001 0.00001 -2.95877 D42 -2.99638 0.00000 0.00000 0.00001 0.00001 -2.99637 D43 1.20274 0.00000 0.00000 0.00001 0.00001 1.20275 D44 -0.90423 0.00000 0.00000 0.00001 0.00001 -0.90422 D45 -0.88652 0.00000 0.00000 0.00001 0.00001 -0.88651 D46 -2.97058 0.00000 0.00000 0.00001 0.00001 -2.97057 D47 1.20563 0.00000 0.00000 0.00001 0.00001 1.20564 D48 -3.06736 -0.00000 0.00000 0.00000 0.00000 -3.06736 D49 0.06872 -0.00000 0.00000 0.00000 0.00000 0.06873 D50 1.15333 -0.00000 0.00000 0.00000 0.00000 1.15333 D51 -1.99377 -0.00000 0.00000 0.00001 0.00001 -1.99377 D52 -0.96530 0.00000 0.00000 0.00000 0.00000 -0.96529 D53 2.17079 0.00000 0.00000 0.00000 0.00000 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 0.00000 0.00000 -0.98364 D56 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 D64 -1.22047 -0.00000 0.00000 -0.00001 -0.00001 -1.22048 D65 -2.17191 -0.00000 0.00000 -0.00001 -0.00001 -2.17192 D66 0.96043 -0.00000 0.00000 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-0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 -0.00001 -0.00001 -3.12317 D87 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92759 -0.00000 0.00000 -0.00007 -0.00007 -2.92766 D90 0.21569 -0.00000 0.00000 -0.00007 -0.00007 0.21561 D91 0.22893 -0.00000 0.00000 -0.00008 -0.00008 0.22886 D92 -2.91098 -0.00000 0.00000 -0.00008 -0.00008 -2.91106 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D102 0.02467 -0.00000 0.00000 -0.00001 -0.00001 0.02467 D103 0.00955 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13631 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 D121 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.734764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707105 2.595508 2 9 0 -3.549906 -0.986262 1.770190 3 9 0 -6.992728 -0.953916 -1.394700 4 8 0 -0.814907 0.232513 -1.269213 5 7 0 -2.113625 2.018079 0.699703 6 7 0 1.554238 -1.055077 0.250571 7 7 0 -1.845346 2.724894 -0.422766 8 7 0 -3.653277 3.571430 0.626144 9 7 0 8.627973 0.998949 -1.668097 10 6 0 -1.513033 -0.224045 -0.137169 11 6 0 -0.879497 -1.583695 0.285840 12 6 0 -1.361794 0.816089 1.000600 13 6 0 -2.998515 -0.432725 -0.467583 14 6 0 -0.817877 -2.562528 -0.891228 15 6 0 0.487909 -1.412386 0.896622 16 6 0 -3.943215 -0.798718 0.489554 17 6 0 -3.470734 -0.253367 -1.767731 18 6 0 2.656784 -0.986615 1.076194 19 6 0 -5.286716 -0.979877 0.211871 20 6 0 -4.810250 -0.424931 -2.099541 21 6 0 -3.197509 2.528913 1.301425 22 6 0 2.414566 -1.304179 2.384050 23 6 0 -5.696303 -0.785236 -1.097871 24 6 0 3.951406 -0.574439 0.500167 25 6 0 -2.795568 3.643942 -0.420622 26 6 0 5.149788 -0.724736 1.208891 27 6 0 3.986561 -0.017752 -0.784063 28 6 0 6.354426 -0.319763 0.657022 29 6 0 5.185992 0.388704 -1.347144 30 6 0 6.375628 0.240310 -0.625640 31 6 0 7.621277 0.659655 -1.202544 32 1 0 -1.532482 -2.000850 1.057436 33 1 0 -0.306869 1.078889 1.099850 34 1 0 -1.726895 0.428173 1.950457 35 1 0 -0.157105 -2.177617 -1.668653 36 1 0 -1.813172 -2.713619 -1.315831 37 1 0 -0.436462 -3.528682 -0.552669 38 1 0 -1.008398 1.180280 -1.368680 39 1 0 -2.756866 0.021779 -2.534262 40 1 0 -5.984098 -1.260608 0.990648 41 1 0 -5.164515 -0.283291 -3.113221 42 1 0 -3.605916 2.119102 2.213781 43 1 0 3.099167 -1.311040 3.219132 44 1 0 -2.864457 4.390478 -1.198516 45 1 0 5.150979 -1.172718 2.196369 46 1 0 3.059667 0.093765 -1.333997 47 1 0 7.278028 -0.440817 1.211400 48 1 0 5.205207 0.821465 -2.340909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447064 0.000000 3 F 8.751824 4.676601 0.000000 4 O 4.602025 4.266568 6.291966 0.000000 5 N 5.072377 3.497843 6.084811 2.958301 0.000000 6 N 2.560200 5.325999 8.704469 3.095235 4.806166 7 N 5.961595 4.635434 6.401081 2.826701 1.353328 8 N 7.156722 4.700222 5.976162 4.774630 2.188342 9 N 9.349089 12.808732 15.744674 9.482327 11.046585 10 C 3.851472 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371219 2.391856 3.829769 12 C 3.662296 2.937442 6.370070 2.406594 1.449334 13 C 5.013311 2.370245 4.133392 2.419359 2.855175 14 C 3.921593 4.126954 6.400774 2.820485 5.019162 15 C 1.745602 4.153150 7.837110 3.015603 4.309854 16 C 5.232666 1.352736 3.588040 3.734034 3.365398 17 C 6.249051 3.613902 3.610313 2.745545 3.617934 18 C 2.534772 6.245368 9.960897 4.363467 5.650375 19 C 6.540169 2.333433 2.343548 4.864214 4.392520 20 C 7.396997 4.108330 2.353686 4.133334 4.590845 21 C 5.939754 3.563759 5.814024 4.190278 1.340830 22 C 1.715963 6.004400 10.143905 5.112460 5.863355 23 C 7.495013 3.587925 1.340626 4.989309 4.891363 24 C 3.982238 7.619201 11.113442 5.147778 6.598906 25 C 7.097399 5.177593 6.301213 4.034969 2.088925 26 C 4.707193 8.721704 12.420625 6.529541 7.780712 27 C 4.968488 8.016268 11.036035 4.832401 6.599881 28 C 6.081088 9.988951 13.518811 7.444107 8.784942 29 C 6.286970 9.376791 12.252597 6.003437 7.754280 30 C 6.760405 10.284002 13.443608 7.219283 8.774076 31 C 8.191664 11.676536 14.704070 8.447253 10.011601 32 H 2.776256 2.367996 6.076457 3.303955 4.076456 33 H 3.337221 3.902754 7.419959 2.566499 2.075226 34 H 3.340709 2.314409 6.389776 3.352057 2.059550 35 H 4.386981 4.975547 6.949694 2.530016 5.200091 36 H 4.788846 3.939991 5.470885 3.111013 5.151856 37 H 3.828938 4.642532 7.093876 3.847498 5.928563 38 H 5.213362 4.583194 6.353557 0.972417 2.490310 39 H 6.455400 4.491476 4.493675 2.327222 3.854543 40 H 6.946819 2.570650 2.607926 5.835830 5.080846 41 H 8.349680 5.191227 2.597194 4.752422 5.398391 42 H 5.817828 3.137386 5.825382 4.845637 2.128279 43 H 2.453019 6.812861 11.102312 6.152054 6.678604 44 H 8.044383 6.179998 6.756009 4.636198 3.129738 45 H 4.441311 8.713311 12.665436 7.041074 8.074383 46 H 4.896165 7.381659 10.107026 3.877599 5.882335 47 H 6.782584 10.856054 14.515837 8.491314 9.721684 48 H 7.107842 9.839767 12.362723 6.143059 8.015142 6 7 8 9 10 6 N 0.000000 7 N 5.128229 0.000000 8 N 6.975947 2.255094 0.000000 9 N 7.611704 10.687383 12.755795 0.000000 10 C 3.201423 2.981315 4.423678 10.328575 0.000000 11 C 2.490733 4.472016 5.863871 10.043900 1.558509 12 C 3.545004 2.429677 3.603195 10.341704 1.548958 13 C 4.650874 3.361898 4.202167 11.775659 1.536026 14 C 3.033652 5.406661 6.925847 10.124807 2.553497 15 C 1.296961 4.929700 6.485445 8.868650 2.546497 16 C 5.508614 4.201097 4.381885 12.881065 2.574649 17 C 5.474179 3.649774 4.515865 12.163756 2.547977 18 C 1.379111 6.024231 7.797127 6.865035 4.409210 19 C 6.841477 5.096187 4.853262 14.179867 3.864427 20 C 6.813723 4.639356 4.973816 13.520334 3.842252 21 C 6.043871 2.199906 1.323092 12.288242 3.533524 22 C 2.313860 6.500653 7.980007 7.767286 4.790539 23 C 7.379801 5.254203 5.111431 14.446224 4.328699 24 C 2.457585 6.733479 8.662292 5.389546 5.512627 25 C 6.438330 1.321959 1.355227 11.791925 4.084920 26 C 3.735704 7.968322 9.812777 4.831761 6.815846 27 C 2.839490 6.454749 8.557922 4.833002 5.541350 28 C 4.873161 8.813180 10.737619 3.509159 7.908022 29 C 4.222183 7.466725 9.599807 3.510363 6.834942 30 C 5.068686 8.590619 10.641535 2.595247 7.917399 31 C 6.469992 9.720607 11.787200 1.159870 9.238590 32 H 3.327666 4.962009 5.977800 10.939021 2.141144 33 H 2.956147 2.719302 4.199477 9.354108 2.163951 34 H 3.981894 3.304716 3.917246 10.983762 2.197569 35 H 2.805746 5.332636 7.109209 9.341744 2.828503 36 H 4.067411 5.511445 6.830747 11.087145 2.770795 37 H 3.275179 6.411633 7.883469 10.193508 3.500324 38 H 3.766417 1.995261 4.085622 9.642727 1.934788 39 H 5.244095 3.549100 4.836501 11.459479 2.711753 40 H 7.577365 5.917029 5.377191 15.022887 4.726188 41 H 7.553304 5.225381 5.579029 13.927141 4.711021 42 H 6.368422 3.227688 2.152230 12.883779 3.923960 43 H 3.356289 7.348496 8.726832 7.732319 5.806780 44 H 7.160921 2.101082 2.149990 11.991620 4.924087 45 H 4.091028 8.426138 10.123609 5.633802 7.124214 46 H 2.469212 5.640242 7.810245 5.651284 4.737403 47 H 5.836290 9.794293 11.659077 3.490957 8.896537 48 H 4.854560 7.550670 9.738503 3.492779 7.147329 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897984 3.869876 2.494858 0.000000 16 C 3.169236 3.087475 1.393743 3.845169 4.491899 17 C 3.563907 3.640744 1.394828 3.624657 4.910495 18 C 3.672390 4.405046 5.888331 4.292728 2.217553 19 C 4.449005 4.387779 2.448857 4.867457 5.831145 20 C 4.741687 4.800297 2.438388 4.687045 6.166243 21 C 4.828886 2.528658 3.455472 6.032674 5.411100 22 C 3.915542 4.546467 6.180023 4.770700 2.436423 23 C 5.074821 5.075016 2.792774 5.196202 6.528078 24 C 4.939854 5.514898 7.018406 5.351125 3.585406 25 C 5.612362 3.474526 4.081985 6.530927 6.171127 26 C 6.159718 6.694642 8.324102 6.587944 4.722657 27 C 5.222585 5.699580 7.004545 5.437830 4.124351 28 C 7.352887 7.806937 9.420987 7.672614 5.972207 29 C 6.583856 6.969079 8.272516 6.705525 5.509119 30 C 7.536222 7.927413 9.399602 7.724827 6.301898 31 C 8.916898 9.250615 10.701095 9.038733 7.719118 32 H 1.093512 2.822678 2.633240 2.150218 2.110482 33 H 2.842511 1.091687 3.462192 4.181559 2.622865 34 H 2.745296 1.089039 2.864451 4.224427 3.066527 35 H 2.166711 4.187895 3.544126 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726466 38 H 3.223912 2.423017 2.715571 3.777945 3.753991 39 H 3.749004 3.882319 2.129819 3.624621 4.935216 40 H 5.163147 5.067392 3.424257 5.650336 6.474469 41 H 5.621925 5.709014 3.422468 5.387527 7.021652 42 H 4.986083 2.864565 3.751062 6.271515 5.564684 43 H 4.950587 5.417263 7.179486 5.814165 3.496139 44 H 6.467930 4.457618 4.880115 7.254461 7.021481 45 H 6.339217 6.913858 8.605723 6.862366 4.846751 46 H 4.577637 5.051872 6.142429 4.720941 3.722645 47 H 8.289032 8.733314 10.412799 8.629390 6.866494 48 H 7.050407 7.368257 8.507843 7.059074 6.142035 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628683 6.795001 0.000000 19 C 1.383807 2.782882 7.990388 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505473 4.151560 6.832453 4.226526 4.784631 22 C 6.653269 7.278616 1.367481 8.008326 8.548312 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897813 7.767536 1.475717 9.251508 9.140430 25 C 4.677899 4.178465 7.308260 5.290139 4.840810 26 C 9.121712 9.132134 2.510231 10.487124 10.499427 27 C 8.069285 7.525581 2.483457 9.376100 8.903941 28 C 10.310134 10.120159 3.780602 11.668338 11.500422 29 C 9.387537 8.690688 3.763105 10.676196 10.057483 30 C 10.430808 9.924663 4.269823 11.755873 11.302159 31 C 11.778264 11.143866 5.705177 13.088350 12.510947 32 H 2.753043 3.846048 4.310334 3.981412 4.815993 33 H 4.137738 4.473027 3.612493 5.461310 5.725209 34 H 2.924307 4.162979 4.688562 4.204475 5.161139 35 H 4.570979 3.833105 4.107389 5.593198 4.990926 36 H 3.385756 3.000761 5.355823 4.171959 3.851594 37 H 4.564674 4.627189 4.322437 5.532260 5.581766 38 H 3.997827 2.877097 4.909827 5.046626 4.191055 39 H 3.350239 1.082997 6.584820 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900482 3.399471 1.083103 42 H 3.405936 4.636736 7.082442 4.054184 5.150463 43 H 7.570219 8.315713 2.212044 8.914949 9.572479 44 H 5.562468 4.717719 8.035642 6.057825 5.271254 45 H 9.260532 9.533794 2.740517 10.626424 10.873827 46 H 7.291243 6.553989 2.671808 8.555965 7.924059 47 H 11.250131 11.155548 4.655328 12.615960 12.533518 48 H 9.712371 8.761037 4.630357 10.947236 10.095601 21 22 23 24 25 21 C 0.000000 22 C 6.881864 0.000000 23 C 4.794181 8.841904 0.000000 24 C 7.834526 2.538388 9.781434 0.000000 25 C 2.090524 7.713338 5.337654 8.010259 0.000000 26 C 8.959473 3.032853 11.088846 1.400356 9.212456 27 C 7.902254 3.763377 9.718301 1.400137 7.716046 28 C 9.988477 4.412959 12.186730 2.421563 10.029689 29 C 9.048674 4.946561 10.948270 2.421653 8.669506 30 C 10.029768 5.209002 12.124614 2.794300 9.784559 31 C 11.260999 6.620434 13.396141 4.229677 10.864070 32 H 4.832246 4.221900 4.843601 5.693701 5.970236 33 H 3.240216 3.838540 6.111541 4.607170 3.883936 34 H 2.645195 4.510072 5.149841 5.945728 4.135849 35 H 6.341675 4.878605 5.739968 4.914654 6.512267 36 H 6.020844 5.792185 4.341068 6.411264 6.495005 37 H 6.910535 4.658442 5.957321 5.393458 7.551778 38 H 3.706816 5.654397 5.090486 5.583125 3.187856 39 H 4.603518 7.258902 3.369686 7.386755 4.193929 40 H 4.714035 8.513578 2.161183 9.971240 6.017725 41 H 5.591664 9.418316 2.143918 9.810268 5.318379 42 H 1.080340 6.927773 4.875647 8.203947 3.149902 43 H 7.620431 1.079855 9.811894 2.943070 8.517485 44 H 3.134653 8.551724 5.900635 8.601855 1.080361 45 H 9.176069 2.745990 11.343090 2.161947 9.653831 46 H 7.213019 4.024211 8.803148 2.146125 6.908096 47 H 10.888722 5.076787 13.182740 3.404427 10.992092 48 H 9.315987 5.884835 11.089164 3.404744 8.698637 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435377 32 H 6.804715 6.146840 8.074014 7.525282 8.390098 33 H 5.748048 4.815111 6.820937 6.052740 6.952431 34 H 7.011983 6.349806 8.218281 7.659226 8.504261 35 H 6.209206 4.755784 7.159638 5.936165 7.043497 36 H 7.668944 6.417740 8.736839 7.655958 8.732612 37 H 6.493950 5.651841 7.607672 6.898484 7.785576 38 H 6.942349 5.169784 7.782337 6.244800 7.480608 39 H 8.779730 6.966962 9.660051 8.039458 9.332365 40 H 11.148911 10.203349 12.378840 11.530673 12.554998 41 H 11.191978 9.446570 12.120316 10.521578 11.816815 42 H 9.260646 8.437945 10.372076 9.642204 10.546250 43 H 2.930849 4.299493 4.259549 5.300457 5.284332 44 H 9.807607 8.157249 10.517471 8.991442 10.145504 45 H 1.084345 3.401881 2.131997 3.872434 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266334 3.314923 0.000000 34 H 9.868299 2.595272 1.778606 0.000000 35 H 8.292803 3.058508 4.276900 4.727827 0.000000 36 H 10.020012 2.493837 4.742107 4.532874 1.776046 37 H 9.104485 2.475473 4.896664 4.856702 1.774496 38 H 8.646961 4.034885 2.568281 3.478301 3.477090 39 H 10.482662 4.300051 4.508518 4.619383 3.513599 40 H 13.914155 4.513236 6.141343 4.679422 6.470443 41 H 12.962110 5.791032 6.572840 6.161513 5.545215 42 H 11.825866 4.755025 3.634088 2.541514 6.740132 43 H 6.624526 5.157610 4.669496 5.284437 5.936725 44 H 11.129675 6.907427 4.773926 5.187479 7.119737 45 H 4.583948 6.830199 6.005014 7.066008 6.642588 46 H 4.598455 5.585177 4.269385 5.814692 3.952062 47 H 2.675067 8.948883 7.736447 9.076894 8.160416 48 H 2.675714 8.056716 6.502928 8.162386 6.180681 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976545 4.813243 0.000000 39 H 3.139671 4.681534 2.399551 0.000000 40 H 4.982741 6.188881 6.023450 4.948184 0.000000 41 H 4.513159 6.280405 4.739069 2.495002 4.297512 42 H 6.247182 7.042453 4.523551 5.259616 4.309785 43 H 6.831120 5.625396 6.642799 8.316914 9.352774 44 H 7.182420 8.308151 3.712046 4.569609 6.816111 45 H 7.950429 6.657872 7.495605 9.291916 11.200510 46 H 5.623727 5.094655 4.210804 5.939518 9.435464 47 H 9.705795 8.494716 8.828908 10.721151 13.289273 48 H 7.924977 7.345067 6.299434 8.004467 11.858956 41 42 43 44 45 41 H 0.000000 42 H 6.047948 0.000000 43 H 10.461520 7.598337 0.000000 44 H 5.549817 4.165655 9.358832 0.000000 45 H 11.635817 9.355190 2.296761 10.330615 0.000000 46 H 8.422885 7.817846 4.765084 7.319518 4.294304 47 H 13.173612 11.225782 4.717114 11.489957 2.455643 48 H 10.456964 10.003247 6.316411 8.897325 4.956471 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833461 0.0627750 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4182021437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3760692025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1397 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2314 1746. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000443 -0.000003029 -0.000001960 2 9 0.000000314 -0.000002018 -0.000000375 3 9 -0.000000242 0.000001674 0.000000250 4 8 -0.000000130 0.000001446 0.000000544 5 7 0.000000029 -0.000000865 0.000002804 6 7 0.000000006 -0.000000439 -0.000001402 7 7 0.000000078 0.000000634 0.000003616 8 7 0.000000199 -0.000000801 0.000004838 9 7 -0.000000373 0.000001746 -0.000000251 10 6 -0.000000073 0.000000204 0.000000079 11 6 0.000000064 -0.000000372 -0.000001488 12 6 0.000000227 -0.000001152 0.000001203 13 6 -0.000000095 0.000000567 0.000000215 14 6 -0.000000164 0.000001031 -0.000002681 15 6 0.000000152 -0.000000991 -0.000001640 16 6 0.000000058 -0.000000453 -0.000000138 17 6 -0.000000362 0.000002024 0.000000359 18 6 0.000000170 -0.000001280 -0.000001533 19 6 0.000000002 -0.000000206 -0.000000104 20 6 -0.000000360 0.000002435 0.000000471 21 6 0.000000230 -0.000001510 0.000003578 22 6 0.000000378 -0.000002760 -0.000001752 23 6 -0.000000203 0.000001292 0.000000259 24 6 0.000000135 -0.000000655 -0.000001238 25 6 -0.000000032 0.000000514 0.000004628 26 6 0.000000179 -0.000001535 -0.000001640 27 6 -0.000000135 0.000000830 -0.000000583 28 6 0.000000097 -0.000000959 -0.000001304 29 6 -0.000000333 0.000001481 -0.000000395 30 6 -0.000000198 0.000000579 -0.000000717 31 6 0.000000085 0.000001299 -0.000000599 32 1 0.000000171 -0.000001248 -0.000001887 33 1 0.000000259 -0.000001306 0.000001415 34 1 0.000000333 -0.000002251 0.000000870 35 1 -0.000000326 0.000001861 -0.000002346 36 1 -0.000000252 0.000001502 -0.000002664 37 1 -0.000000145 0.000000609 -0.000003841 38 1 -0.000000253 0.000001550 0.000001633 39 1 -0.000000419 0.000002919 0.000000626 40 1 0.000000167 -0.000001069 -0.000000281 41 1 -0.000000551 0.000003603 0.000000696 42 1 0.000000427 -0.000002505 0.000003115 43 1 0.000000556 -0.000003720 -0.000001941 44 1 -0.000000121 0.000001413 0.000005627 45 1 0.000000386 -0.000002636 -0.000002179 46 1 -0.000000239 0.000001475 -0.000000320 47 1 0.000000246 -0.000001536 -0.000001691 48 1 -0.000000385 0.000002609 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.77D-11 DEPred=-3.73D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.64945955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45428 0.54572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 0.00000 -0.00000 2.18377 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 -0.00000 -0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 0.00000 -0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 A52 2.12027 -0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 -0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 -0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 -0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 -0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10154 0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 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0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 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=-3.600932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707100 2.595516 2 9 0 -3.549908 -0.986263 1.770192 3 9 0 -6.992727 -0.953919 -1.394701 4 8 0 -0.814904 0.232506 -1.269210 5 7 0 -2.113623 2.018081 0.699695 6 7 0 1.554237 -1.055077 0.250576 7 7 0 -1.845330 2.724896 -0.422771 8 7 0 -3.653277 3.571430 0.626114 9 7 0 8.627967 0.998958 -1.668101 10 6 0 -1.513032 -0.224048 -0.137165 11 6 0 -0.879498 -1.583696 0.285850 12 6 0 -1.361797 0.816091 1.000600 13 6 0 -2.998514 -0.432728 -0.467580 14 6 0 -0.817879 -2.562535 -0.891212 15 6 0 0.487910 -1.412384 0.896630 16 6 0 -3.943215 -0.798720 0.489555 17 6 0 -3.470733 -0.253370 -1.767729 18 6 0 2.656784 -0.986614 1.076197 19 6 0 -5.286717 -0.979880 0.211871 20 6 0 -4.810248 -0.424934 -2.099541 21 6 0 -3.197517 2.528913 1.301401 22 6 0 2.414569 -1.304174 2.384055 23 6 0 -5.696302 -0.785239 -1.097871 24 6 0 3.951405 -0.574437 0.500168 25 6 0 -2.795554 3.643942 -0.420641 26 6 0 5.149794 -0.724776 1.208871 27 6 0 3.986552 -0.017707 -0.784044 28 6 0 6.354431 -0.319802 0.657001 29 6 0 5.185982 0.388751 -1.347126 30 6 0 6.375624 0.240315 -0.625642 31 6 0 7.621272 0.659663 -1.202547 32 1 0 -1.532482 -2.000847 1.057450 33 1 0 -0.306872 1.078889 1.099855 34 1 0 -1.726904 0.428179 1.950457 35 1 0 -0.157107 -2.177629 -1.668640 36 1 0 -1.813175 -2.713628 -1.315813 37 1 0 -0.436463 -3.528687 -0.552648 38 1 0 -1.008390 1.180274 -1.368678 39 1 0 -2.756863 0.021775 -2.534259 40 1 0 -5.984099 -1.260610 0.990648 41 1 0 -5.164512 -0.283294 -3.113221 42 1 0 -3.605935 2.119102 2.213752 43 1 0 3.099172 -1.311030 3.219135 44 1 0 -2.864433 4.390478 -1.198536 45 1 0 5.150989 -1.172795 2.196334 46 1 0 3.059652 0.093841 -1.333962 47 1 0 7.278038 -0.440888 1.211363 48 1 0 5.205190 0.821547 -2.340876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447069 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602024 4.266568 6.291967 0.000000 5 N 5.072381 3.497851 6.084812 2.958299 0.000000 6 N 2.560200 5.325999 8.704468 3.095230 4.806164 7 N 5.961594 4.635447 6.401095 2.826702 1.353329 8 N 7.156730 4.700230 5.976153 4.774623 2.188342 9 N 9.349088 12.808732 15.744668 9.482320 11.046576 10 C 3.851474 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113083 6.371220 2.391856 3.829769 12 C 3.662300 2.937444 6.370069 2.406595 1.449334 13 C 5.013314 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126947 6.400773 2.820487 5.019162 15 C 1.745602 4.153150 7.837111 3.015601 4.309854 16 C 5.232671 1.352736 3.588040 3.734034 3.365403 17 C 6.249054 3.613902 3.610313 2.745546 3.617930 18 C 2.534772 6.245371 9.960897 4.363463 5.650375 19 C 6.540175 2.333433 2.343548 4.864215 4.392523 20 C 7.397001 4.108330 2.353686 4.133334 4.590842 21 C 5.939764 3.563763 5.814010 4.190271 1.340830 22 C 1.715963 6.004405 10.143909 5.112457 5.863358 23 C 7.495018 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619203 11.113440 5.147772 6.598904 25 C 7.097401 5.177606 6.301221 4.034965 2.088925 26 C 4.707194 8.721712 12.420624 6.529540 7.780730 27 C 4.968485 8.016261 11.036030 4.832388 6.599852 28 C 6.081088 9.988958 13.518809 7.444105 8.784956 29 C 6.286968 9.376785 12.252590 6.003425 7.754252 30 C 6.760404 10.284002 13.443603 7.219276 8.774069 31 C 8.191663 11.676536 14.704065 8.447246 10.011593 32 H 2.776256 2.367992 6.076461 3.303956 4.076456 33 H 3.337220 3.902754 7.419958 2.566501 2.075226 34 H 3.340720 2.314408 6.389771 3.352057 2.059550 35 H 4.386979 4.975541 6.949691 2.530017 5.200091 36 H 4.788845 3.939983 5.470883 3.111016 5.151856 37 H 3.828935 4.642525 7.093876 3.847499 5.928563 38 H 5.213359 4.583197 6.353561 0.972417 2.490307 39 H 6.455402 4.491476 4.493675 2.327222 3.854537 40 H 6.946825 2.570650 2.607926 5.835831 5.080851 41 H 8.349684 5.191227 2.597194 4.752422 5.398386 42 H 5.817844 3.137384 5.825354 4.845629 2.128279 43 H 2.453020 6.812868 11.102317 6.152051 6.678607 44 H 8.044383 6.180013 6.756025 4.636194 3.129738 45 H 4.441313 8.713323 12.665437 7.041076 8.074417 46 H 4.896162 7.381645 10.107018 3.877578 5.882282 47 H 6.782585 10.856064 14.515836 8.491314 9.721710 48 H 7.107839 9.839756 12.362715 6.143043 8.015098 6 7 8 9 10 6 N 0.000000 7 N 5.128221 0.000000 8 N 6.975944 2.255094 0.000000 9 N 7.611704 10.687360 12.755783 0.000000 10 C 3.201421 2.981319 4.423674 10.328571 0.000000 11 C 2.490733 4.472018 5.863868 10.043900 1.558510 12 C 3.545005 2.429676 3.603195 10.341702 1.548958 13 C 4.650872 3.361908 4.202161 11.775655 1.536027 14 C 3.033652 5.406664 6.925842 10.124811 2.553497 15 C 1.296961 4.929697 6.485445 8.868650 2.546497 16 C 5.508613 4.201111 4.381885 12.881062 2.574649 17 C 5.474177 3.649783 4.515850 12.163749 2.547977 18 C 1.379111 6.024222 7.797128 6.865034 4.409209 19 C 6.841477 5.096202 4.853261 14.179863 3.864428 20 C 6.813722 4.639366 4.973801 13.520327 3.842252 21 C 6.043872 2.199906 1.323092 12.288238 3.533519 22 C 2.313861 6.500647 7.980014 7.767284 4.790540 23 C 7.379799 5.254216 5.111422 14.446218 4.328699 24 C 2.457585 6.733465 8.662289 5.389546 5.512626 25 C 6.438323 1.321959 1.355227 11.791901 4.084920 26 C 3.735700 7.968328 9.812800 4.831762 6.815849 27 C 2.839495 6.454706 8.557887 4.833002 5.541340 28 C 4.873158 8.813182 10.737637 3.509159 7.908024 29 C 4.222186 7.466683 9.599771 3.510363 6.834933 30 C 5.068686 8.590599 10.641526 2.595248 7.917395 31 C 6.469993 9.720586 11.787189 1.159870 9.238587 32 H 3.327666 4.962013 5.977799 10.939022 2.141144 33 H 2.956148 2.719299 4.199478 9.354107 2.163952 34 H 3.981901 3.304716 3.917247 10.983766 2.197569 35 H 2.805746 5.332638 7.109203 9.341747 2.828502 36 H 4.067411 5.511452 6.830740 11.087148 2.770796 37 H 3.275180 6.411636 7.883465 10.193513 3.500324 38 H 3.766409 1.995261 4.085614 9.642713 1.934789 39 H 5.244092 3.549103 4.836482 11.459471 2.711753 40 H 7.577365 5.917044 5.377195 15.022885 4.726188 41 H 7.553302 5.225389 5.579010 13.927133 4.711021 42 H 6.368426 3.227688 2.152230 12.883783 3.923953 43 H 3.356289 7.348488 8.726840 7.732316 5.806781 44 H 7.160911 2.101082 2.149990 11.991588 4.924088 45 H 4.091021 8.426161 10.123653 5.633803 7.124221 46 H 2.469220 5.640175 7.810182 5.651285 4.737386 47 H 5.836286 9.794306 11.659110 3.490957 8.896543 48 H 4.854565 7.550610 9.738446 3.492779 7.147316 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845165 4.491900 17 C 3.563910 3.640742 1.394828 3.624660 4.910496 18 C 3.672390 4.405049 5.888331 4.292727 2.217553 19 C 4.449005 4.387778 2.448857 4.867454 5.831146 20 C 4.741689 4.800295 2.438388 4.687047 6.166244 21 C 4.828883 2.528658 3.455462 6.032668 5.411102 22 C 3.915542 4.546472 6.180025 4.770698 2.436423 23 C 5.074822 5.075014 2.792774 5.196201 6.528079 24 C 4.939854 5.514899 7.018404 5.351125 3.585406 25 C 5.612362 3.474526 4.081989 6.530927 6.171124 26 C 6.159713 6.694659 8.324104 6.587930 4.722654 27 C 5.222589 5.699562 7.004537 5.437847 4.124353 28 C 7.352884 7.806950 9.420988 7.672603 5.972205 29 C 6.583859 6.969063 8.272508 6.705541 5.509120 30 C 7.536221 7.927412 9.399598 7.724829 6.301898 31 C 8.916898 9.250613 10.701091 9.038736 7.719118 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462192 4.181560 2.622864 34 H 2.745297 1.089039 2.864447 4.224427 3.066532 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726465 38 H 3.223912 2.423016 2.715574 3.777947 3.753986 39 H 3.749007 3.882316 2.129819 3.624627 4.935217 40 H 5.163146 5.067392 3.424257 5.650331 6.474470 41 H 5.621928 5.709011 3.422469 5.387530 7.021653 42 H 4.986079 2.864565 3.751045 6.271506 5.564689 43 H 4.950588 5.417267 7.179489 5.814164 3.496140 44 H 6.467931 4.457618 4.880122 7.254463 7.021476 45 H 6.339208 6.913886 8.605727 6.862340 4.846746 46 H 4.577644 5.051835 6.142416 4.720975 3.722649 47 H 8.289028 8.733336 10.412802 8.629373 6.866492 48 H 7.050413 7.368230 8.507832 7.059100 6.142038 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.795000 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133718 2.424378 0.000000 21 C 3.505468 4.151543 6.832459 4.226519 4.784613 22 C 6.653272 7.278617 1.367481 8.008330 8.548314 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897813 7.767533 1.475717 9.251507 9.140427 25 C 4.677909 4.178464 7.308254 5.290151 4.840811 26 C 9.121716 9.132133 2.510231 10.487127 10.499425 27 C 8.069278 7.525574 2.483457 9.376093 8.903935 28 C 10.310137 10.120156 3.780602 11.668340 11.500418 29 C 9.387530 8.690680 3.763105 10.676190 10.057476 30 C 10.430806 9.924658 4.269822 11.755871 11.302154 31 C 11.778262 11.143860 5.705176 13.088347 12.510940 32 H 2.753043 3.846053 4.310333 3.981413 4.815998 33 H 4.137738 4.473027 3.612495 5.461309 5.725209 34 H 2.924304 4.162974 4.688570 4.204471 5.161133 35 H 4.570975 3.833106 4.107388 5.593194 4.990925 36 H 3.385750 3.000766 5.355822 4.171954 3.851597 37 H 4.564671 4.627192 4.322436 5.532257 5.581769 38 H 3.997830 2.877100 4.909819 5.046630 4.191059 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645649 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405921 4.636712 7.082454 4.054164 5.150435 43 H 7.570224 8.315714 2.212043 8.914955 9.572481 44 H 5.562481 4.717723 8.035632 6.057842 5.271262 45 H 9.260539 9.533794 2.740516 10.626430 10.873826 46 H 7.291230 6.553979 2.671807 8.555954 7.924050 47 H 11.250137 11.155547 4.655327 12.615964 12.533515 48 H 9.712360 8.761026 4.630357 10.947226 10.095591 21 22 23 24 25 21 C 0.000000 22 C 6.881875 0.000000 23 C 4.794167 8.841907 0.000000 24 C 7.834529 2.538387 9.781432 0.000000 25 C 2.090525 7.713336 5.337661 8.010248 0.000000 26 C 8.959501 3.032856 11.088846 1.400356 9.212468 27 C 7.902227 3.763373 9.718294 1.400137 7.716003 28 C 9.988500 4.412960 12.186729 2.421563 10.029696 29 C 9.048648 4.946557 10.948263 2.421653 8.669461 30 C 10.029766 5.209000 12.124610 2.794299 9.784540 31 C 11.260996 6.620432 13.396136 4.229676 10.864049 32 H 4.832244 4.221901 4.843604 5.693700 5.970239 33 H 3.240219 3.838541 6.111541 4.607172 3.883935 34 H 2.645196 4.510083 5.149836 5.945735 4.135850 35 H 6.341669 4.878604 5.739965 4.914654 6.512265 36 H 6.020835 5.792184 4.341067 6.411264 6.495006 37 H 6.910531 4.658440 5.957321 5.393459 7.551778 38 H 3.706808 5.654391 5.090490 5.583114 3.187851 39 H 4.603500 7.258902 3.369686 7.386750 4.193921 40 H 4.714032 8.513583 2.161183 9.971240 6.017740 41 H 5.591643 9.418317 2.143918 9.810264 5.318377 42 H 1.080340 6.927791 4.875621 8.203957 3.149902 43 H 7.620443 1.079855 9.811899 2.943069 8.517483 44 H 3.134654 8.551718 5.900649 8.601839 1.080361 45 H 9.176116 2.745997 11.343091 2.161946 9.653862 46 H 7.212966 4.024205 8.803139 2.146125 6.908025 47 H 10.888759 5.076790 13.182740 3.404427 10.992112 48 H 9.315942 5.884830 11.089155 3.404744 8.698571 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804712 6.146843 8.074012 7.525285 8.390099 33 H 5.748068 4.815089 6.820953 6.052722 6.952431 34 H 7.012006 6.349794 8.218301 7.659216 8.504266 35 H 6.209191 4.755805 7.159627 5.936183 7.043499 36 H 7.668931 6.417756 8.736829 7.655973 8.732614 37 H 6.493931 5.651866 7.607657 6.898507 7.785579 38 H 6.942349 5.169758 7.782335 6.244775 7.480595 39 H 8.779726 6.966954 9.660046 8.039449 9.332358 40 H 11.148915 10.203343 12.378843 11.530666 12.554996 41 H 11.191974 9.446564 12.120311 10.521571 11.816808 42 H 9.260681 8.437926 10.372107 9.642187 10.546257 43 H 2.930854 4.299485 4.259551 5.300450 5.284328 44 H 9.807613 8.157199 10.517471 8.991389 10.145478 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266333 3.314919 0.000000 34 H 9.868303 2.595271 1.778606 0.000000 35 H 8.292807 3.058508 4.276903 4.727828 0.000000 36 H 10.020015 2.493837 4.742108 4.532871 1.776046 37 H 9.104490 2.475473 4.896664 4.856703 1.774496 38 H 8.646947 4.034885 2.568280 3.478300 3.477092 39 H 10.482654 4.300056 4.508518 4.619379 3.513602 40 H 13.914153 4.513236 6.141342 4.679418 6.470437 41 H 12.962102 5.791038 6.572840 6.161508 5.545215 42 H 11.825871 4.755021 3.634093 2.541516 6.740124 43 H 6.624522 5.157611 4.669496 5.284449 5.936724 44 H 11.129645 6.907431 4.773924 5.187479 7.119736 45 H 4.583948 6.830192 6.005047 7.066045 6.642560 46 H 4.598456 5.585183 4.269341 5.814663 3.952104 47 H 2.675067 8.948879 7.736473 9.076922 8.160397 48 H 2.675714 8.056721 6.502898 8.162365 6.180711 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976549 4.813244 0.000000 39 H 3.139680 4.681540 2.399553 0.000000 40 H 4.982733 6.188876 6.023455 4.948185 0.000000 41 H 4.513165 6.280410 4.739072 2.495002 4.297512 42 H 6.247168 7.042446 4.523543 5.259593 4.309768 43 H 6.831119 5.625395 6.642793 8.316914 9.352780 44 H 7.182425 8.308152 3.712042 4.569606 6.816130 45 H 7.950404 6.657834 7.495612 9.291912 11.200517 46 H 5.623758 5.094702 4.210761 5.939508 9.435453 47 H 9.705778 8.494691 8.828911 10.721147 13.289279 48 H 7.925003 7.345104 6.299400 8.004457 11.858947 41 42 43 44 45 41 H 0.000000 42 H 6.047918 0.000000 43 H 10.461522 7.598359 0.000000 44 H 5.549823 4.165655 9.358825 0.000000 45 H 11.635813 9.355245 2.296778 10.330641 0.000000 46 H 8.422878 7.817801 4.765073 7.319441 4.294304 47 H 13.173607 11.225828 4.717120 11.489971 2.455644 48 H 10.456955 10.003210 6.316401 8.897249 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627751 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4184147857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3762818264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 918. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000447 -0.000003012 -0.000001948 2 9 0.000000322 -0.000002004 -0.000000362 3 9 -0.000000181 0.000001676 0.000000265 4 8 -0.000000159 0.000001404 0.000000552 5 7 0.000000158 -0.000000946 0.000002879 6 7 0.000000064 -0.000000344 -0.000001393 7 7 0.000000093 0.000000632 0.000003343 8 7 0.000000349 -0.000000858 0.000004827 9 7 -0.000000263 0.000001774 -0.000000286 10 6 0.000000026 0.000000168 0.000000019 11 6 0.000000037 -0.000000360 -0.000001576 12 6 0.000000254 -0.000001259 0.000001283 13 6 0.000000014 0.000000588 0.000000204 14 6 -0.000000182 0.000001021 -0.000002682 15 6 0.000000151 -0.000001033 -0.000001582 16 6 -0.000000060 -0.000000561 -0.000000024 17 6 -0.000000395 0.000002040 0.000000279 18 6 0.000000168 -0.000001306 -0.000001524 19 6 0.000000027 -0.000000186 -0.000000122 20 6 -0.000000415 0.000002426 0.000000510 21 6 -0.000000011 -0.000001207 0.000003542 22 6 0.000000395 -0.000002776 -0.000001808 23 6 -0.000000219 0.000001323 0.000000186 24 6 0.000000097 -0.000000654 -0.000001226 25 6 -0.000000155 0.000000527 0.000004846 26 6 0.000000198 -0.000001522 -0.000001639 27 6 -0.000000129 0.000000827 -0.000000598 28 6 0.000000104 -0.000000864 -0.000001391 29 6 -0.000000194 0.000001437 -0.000000362 30 6 -0.000000081 0.000000623 -0.000000786 31 6 -0.000000264 0.000001190 -0.000000447 32 1 0.000000134 -0.000001218 -0.000001888 33 1 0.000000252 -0.000001266 0.000001389 34 1 0.000000325 -0.000002245 0.000000935 35 1 -0.000000322 0.000001879 -0.000002353 36 1 -0.000000271 0.000001499 -0.000002677 37 1 -0.000000143 0.000000613 -0.000003843 38 1 -0.000000249 0.000001561 0.000001642 39 1 -0.000000423 0.000002906 0.000000606 40 1 0.000000172 -0.000001065 -0.000000289 41 1 -0.000000530 0.000003601 0.000000705 42 1 0.000000463 -0.000002526 0.000003129 43 1 0.000000550 -0.000003740 -0.000001943 44 1 -0.000000117 0.000001352 0.000005633 45 1 0.000000375 -0.000002595 -0.000002143 46 1 -0.000000234 0.000001430 -0.000000342 47 1 0.000000216 -0.000001499 -0.000001667 48 1 -0.000000396 0.000002550 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001545 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 0.000000038 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.32D-11 DEPred=-3.60D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.58263461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 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-3.13036 D102 0.02467 0.00000 0.00000 -0.00000 -0.00000 0.02467 D103 0.00955 0.00000 0.00000 0.00000 0.00000 0.00955 D104 -3.11860 -0.00000 0.00000 -0.00000 -0.00000 -3.11860 D105 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.598583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760040 -1.707106 2.595516 2 9 0 -3.549910 -0.986264 1.770191 3 9 0 -6.992727 -0.953906 -1.394704 4 8 0 -0.814901 0.232502 -1.269207 5 7 0 -2.113618 2.018077 0.699698 6 7 0 1.554236 -1.055084 0.250575 7 7 0 -1.845319 2.724895 -0.422766 8 7 0 -3.653268 3.571429 0.626115 9 7 0 8.627959 0.998974 -1.668103 10 6 0 -1.513031 -0.224052 -0.137164 11 6 0 -0.879499 -1.583702 0.285850 12 6 0 -1.361795 0.816085 1.000603 13 6 0 -2.998513 -0.432728 -0.467580 14 6 0 -0.817881 -2.562539 -0.891214 15 6 0 0.487909 -1.412391 0.896630 16 6 0 -3.943217 -0.798718 0.489555 17 6 0 -3.470731 -0.253368 -1.767729 18 6 0 2.656783 -0.986619 1.076196 19 6 0 -5.286718 -0.979874 0.211869 20 6 0 -4.810246 -0.424928 -2.099541 21 6 0 -3.197513 2.528910 1.301402 22 6 0 2.414568 -1.304179 2.384054 23 6 0 -5.696302 -0.785231 -1.097872 24 6 0 3.951403 -0.574439 0.500167 25 6 0 -2.795541 3.643943 -0.420636 26 6 0 5.149790 -0.724759 1.208876 27 6 0 3.986549 -0.017724 -0.784051 28 6 0 6.354425 -0.319781 0.657006 29 6 0 5.185978 0.388738 -1.347133 30 6 0 6.375619 0.240321 -0.625644 31 6 0 7.621265 0.659674 -1.202549 32 1 0 -1.532484 -2.000852 1.057449 33 1 0 -0.306869 1.078880 1.099860 34 1 0 -1.726904 0.428173 1.950459 35 1 0 -0.157110 -2.177633 -1.668641 36 1 0 -1.813178 -2.713631 -1.315814 37 1 0 -0.436467 -3.528692 -0.552650 38 1 0 -1.008385 1.180271 -1.368674 39 1 0 -2.756860 0.021776 -2.534259 40 1 0 -5.984101 -1.260603 0.990645 41 1 0 -5.164509 -0.283286 -3.113222 42 1 0 -3.605935 2.119097 2.213750 43 1 0 3.099171 -1.311034 3.219135 44 1 0 -2.864416 4.390481 -1.198529 45 1 0 5.150986 -1.172765 2.196344 46 1 0 3.059651 0.093810 -1.333974 47 1 0 7.278032 -0.440852 1.211373 48 1 0 5.205186 0.821522 -2.340889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602022 4.266569 6.291967 0.000000 5 N 5.072379 3.497851 6.084810 2.958298 0.000000 6 N 2.560200 5.326000 8.704468 3.095227 4.806161 7 N 5.961590 4.635449 6.401097 2.826702 1.353329 8 N 7.156728 4.700230 5.976149 4.774621 2.188342 9 N 9.349089 12.808729 15.744660 9.482310 11.046561 10 C 3.851473 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113084 6.371221 2.391855 3.829769 12 C 3.662297 2.937444 6.370068 2.406595 1.449334 13 C 5.013314 2.370245 4.133392 2.419359 2.855175 14 C 3.921592 4.126948 6.400776 2.820487 5.019162 15 C 1.745602 4.153152 7.837112 3.015599 4.309853 16 C 5.232673 1.352736 3.588040 3.734035 3.365402 17 C 6.249054 3.613902 3.610313 2.745546 3.617930 18 C 2.534772 6.245372 9.960897 4.363458 5.650369 19 C 6.540178 2.333433 2.343548 4.864215 4.392522 20 C 7.397002 4.108331 2.353686 4.133334 4.590841 21 C 5.939763 3.563762 5.814004 4.190269 1.340830 22 C 1.715963 6.004406 10.143910 5.112453 5.863353 23 C 7.495020 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619203 11.113438 5.147766 6.598896 25 C 7.097398 5.177607 6.301222 4.034964 2.088925 26 C 4.707195 8.721711 12.420623 6.529532 7.780714 27 C 4.968486 8.016261 11.036025 4.832382 6.599851 28 C 6.081089 9.988956 13.518806 7.444096 8.784939 29 C 6.286968 9.376784 12.252584 6.003418 7.754248 30 C 6.760405 10.284001 13.443598 7.219267 8.774058 31 C 8.191663 11.676534 14.704058 8.447237 10.011580 32 H 2.776257 2.367995 6.076463 3.303956 4.076456 33 H 3.337215 3.902753 7.419957 2.566501 2.075226 34 H 3.340719 2.314407 6.389769 3.352057 2.059550 35 H 4.386980 4.975542 6.949691 2.530017 5.200090 36 H 4.788846 3.939983 5.470886 3.111017 5.151856 37 H 3.828937 4.642528 7.093880 3.847499 5.928563 38 H 5.213355 4.583198 6.353561 0.972417 2.490306 39 H 6.455401 4.491477 4.493675 2.327222 3.854537 40 H 6.946828 2.570650 2.607926 5.835831 5.080850 41 H 8.349685 5.191227 2.597194 4.752422 5.398386 42 H 5.817845 3.137380 5.825345 4.845627 2.128279 43 H 2.453019 6.812869 11.102317 6.152046 6.678601 44 H 8.044379 6.180016 6.756028 4.636194 3.129739 45 H 4.441314 8.713322 12.665437 7.041068 8.074398 46 H 4.896162 7.381646 10.107013 3.877575 5.882290 47 H 6.782585 10.856062 14.515834 8.491305 9.721689 48 H 7.107839 9.839755 12.362707 6.143037 8.015099 6 7 8 9 10 6 N 0.000000 7 N 5.128217 0.000000 8 N 6.975941 2.255094 0.000000 9 N 7.611704 10.687339 12.755763 0.000000 10 C 3.201419 2.981320 4.423673 10.328565 0.000000 11 C 2.490732 4.472018 5.863868 10.043899 1.558510 12 C 3.545003 2.429677 3.603195 10.341693 1.548958 13 C 4.650871 3.361911 4.202160 11.775648 1.536027 14 C 3.033652 5.406666 6.925841 10.124812 2.553497 15 C 1.296961 4.929695 6.485444 8.868650 2.546496 16 C 5.508613 4.201113 4.381884 12.881057 2.574649 17 C 5.474175 3.649786 4.515848 12.163740 2.547977 18 C 1.379111 6.024213 7.797123 6.865034 4.409207 19 C 6.841477 5.096204 4.853258 14.179858 3.864428 20 C 6.813720 4.639370 4.973798 13.520318 3.842253 21 C 6.043870 2.199907 1.323091 12.288224 3.533518 22 C 2.313860 6.500639 7.980009 7.767285 4.790538 23 C 7.379799 5.254219 5.111419 14.446210 4.328699 24 C 2.457585 6.733453 8.662280 5.389546 5.512622 25 C 6.438319 1.321959 1.355227 11.791878 4.084920 26 C 3.735701 7.968308 9.812782 4.831762 6.815844 27 C 2.839493 6.454702 8.557885 4.833001 5.541337 28 C 4.873159 8.813159 10.737616 3.509159 7.908018 29 C 4.222185 7.466674 9.599766 3.510362 6.834929 30 C 5.068685 8.590582 10.641511 2.595247 7.917390 31 C 6.469992 9.720567 11.787172 1.159870 9.238581 32 H 3.327666 4.962014 5.977800 10.939021 2.141144 33 H 2.956146 2.719298 4.199479 9.354098 2.163952 34 H 3.981901 3.304716 3.917247 10.983760 2.197569 35 H 2.805746 5.332638 7.109201 9.341748 2.828502 36 H 4.067411 5.511455 6.830740 11.087149 2.770796 37 H 3.275180 6.411636 7.883465 10.193518 3.500324 38 H 3.766405 1.995261 4.085612 9.642699 1.934789 39 H 5.244089 3.549107 4.836481 11.459460 2.711753 40 H 7.577366 5.917046 5.377192 15.022880 4.726189 41 H 7.553300 5.225392 5.579007 13.927122 4.711021 42 H 6.368426 3.227688 2.152230 12.883773 3.923951 43 H 3.356289 7.348479 8.726834 7.732317 5.806779 44 H 7.160906 2.101082 2.149990 11.991560 4.924089 45 H 4.091024 8.426137 10.123630 5.633803 7.124216 46 H 2.469217 5.640181 7.810190 5.651284 4.737385 47 H 5.836288 9.794279 11.659084 3.490958 8.896536 48 H 4.854563 7.550606 9.738445 3.492778 7.147313 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169236 3.087474 1.393743 3.845167 4.491901 17 C 3.563910 3.640742 1.394828 3.624660 4.910496 18 C 3.672390 4.405045 5.888329 4.292729 2.217553 19 C 4.449007 4.387777 2.448857 4.867456 5.831147 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828883 2.528658 3.455459 6.032667 5.411102 22 C 3.915542 4.546468 6.180024 4.770700 2.436423 23 C 5.074824 5.075014 2.792775 5.196203 6.528080 24 C 4.939854 5.514894 7.018401 5.351126 3.585406 25 C 5.612362 3.474526 4.081991 6.530927 6.171122 26 C 6.159715 6.694648 8.324100 6.587937 4.722656 27 C 5.222586 5.699562 7.004533 5.437842 4.124351 28 C 7.352885 7.806939 9.420983 7.672609 5.972205 29 C 6.583856 6.969061 8.272504 6.705537 5.509119 30 C 7.536221 7.927405 9.399593 7.724830 6.301897 31 C 8.916897 9.250605 10.701084 9.038737 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622862 34 H 2.745297 1.089040 2.864446 4.224427 3.066533 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726465 38 H 3.223912 2.423015 2.715575 3.777948 3.753984 39 H 3.749007 3.882316 2.129819 3.624627 4.935216 40 H 5.163148 5.067391 3.424257 5.650333 6.474472 41 H 5.621929 5.709011 3.422469 5.387531 7.021654 42 H 4.986078 2.864565 3.751041 6.271504 5.564690 43 H 4.950588 5.417262 7.179487 5.814166 3.496139 44 H 6.467932 4.457618 4.880124 7.254464 7.021474 45 H 6.339212 6.913873 8.605724 6.862351 4.846748 46 H 4.577639 5.051842 6.142413 4.720963 3.722646 47 H 8.289029 8.733322 10.412797 8.629382 6.866493 48 H 7.050409 7.368231 8.507827 7.059092 6.142036 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794998 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505465 4.151540 6.832455 4.226514 4.784609 22 C 6.653273 7.278616 1.367481 8.008331 8.548313 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897811 7.767529 1.475717 9.251506 9.140423 25 C 4.677911 4.178466 7.308246 5.290152 4.840813 26 C 9.121714 9.132128 2.510231 10.487126 10.499422 27 C 8.069276 7.525568 2.483457 9.376091 8.903929 28 C 10.310133 10.120150 3.780602 11.668337 11.500413 29 C 9.387527 8.690673 3.763105 10.676186 10.057468 30 C 10.430802 9.924651 4.269822 11.755867 11.302147 31 C 11.778257 11.143852 5.705176 13.088343 12.510932 32 H 2.753046 3.846054 4.310334 3.981416 4.816000 33 H 4.137738 4.473027 3.612489 5.461308 5.725209 34 H 2.924302 4.162974 4.688569 4.204469 5.161132 35 H 4.570975 3.833105 4.107388 5.593194 4.990925 36 H 3.385752 3.000767 5.355823 4.171956 3.851599 37 H 4.564673 4.627193 4.322438 5.532260 5.581772 38 H 3.997830 2.877101 4.909813 5.046630 4.191059 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405915 4.636707 7.082453 4.054156 5.150428 43 H 7.570224 8.315712 2.212044 8.914956 9.572480 44 H 5.562484 4.717726 8.035622 6.057844 5.271265 45 H 9.260538 9.533791 2.740517 10.626430 10.873824 46 H 7.291229 6.553973 2.671807 8.555951 7.924044 47 H 11.250134 11.155541 4.655327 12.615962 12.533510 48 H 9.712356 8.761018 4.630357 10.947222 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881872 0.000000 23 C 4.794162 8.841908 0.000000 24 C 7.834523 2.538388 9.781430 0.000000 25 C 2.090525 7.713328 5.337662 8.010236 0.000000 26 C 8.959486 3.032855 11.088844 1.400356 9.212446 27 C 7.902228 3.763374 9.718290 1.400137 7.715998 28 C 9.988484 4.412960 12.186725 2.421563 10.029672 29 C 9.048646 4.946558 10.948258 2.421653 8.669452 30 C 10.029756 5.209001 12.124605 2.794300 9.784521 31 C 11.260984 6.620433 13.396129 4.229676 10.864028 32 H 4.832244 4.221901 4.843607 5.693701 5.970240 33 H 3.240220 3.838534 6.111540 4.607165 3.883934 34 H 2.645196 4.510082 5.149834 5.945733 4.135850 35 H 6.341667 4.878605 5.739966 4.914655 6.512264 36 H 6.020834 5.792186 4.341069 6.411265 6.495009 37 H 6.910530 4.658443 5.957324 5.393462 7.551778 38 H 3.706806 5.654385 5.090491 5.583106 3.187850 39 H 4.603497 7.258899 3.369686 7.386744 4.193924 40 H 4.714027 8.513585 2.161183 9.971240 6.017740 41 H 5.591639 9.418316 2.143918 9.810260 5.318379 42 H 1.080340 6.927790 4.875612 8.203954 3.149902 43 H 7.620439 1.079855 9.811899 2.943069 8.517474 44 H 3.134653 8.551709 5.900652 8.601825 1.080361 45 H 9.176097 2.745995 11.343091 2.161946 9.653837 46 H 7.212976 4.024207 8.803134 2.146125 6.908032 47 H 10.888739 5.076790 13.182737 3.404427 10.992083 48 H 9.315944 5.884832 11.089148 3.404744 8.698567 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435377 32 H 6.804714 6.146841 8.074014 7.525283 8.390099 33 H 5.748055 4.815091 6.820940 6.052721 6.952423 34 H 7.011998 6.349797 8.218293 7.659217 8.504262 35 H 6.209198 4.755798 7.159633 5.936178 7.043500 36 H 7.668937 6.417751 8.736835 7.655968 8.732615 37 H 6.493942 5.651860 7.607667 6.898503 7.785583 38 H 6.942336 5.169753 7.782321 6.244767 7.480583 39 H 8.779720 6.966947 9.660039 8.039440 9.332349 40 H 11.148915 10.203341 12.378841 11.530664 12.554993 41 H 11.191971 9.446557 12.120306 10.521562 11.816801 42 H 9.260671 8.437928 10.372095 9.642187 10.546250 43 H 2.930853 4.299487 4.259551 5.300452 5.284330 44 H 9.807589 8.157193 10.517444 8.991378 10.145456 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266325 3.314918 0.000000 34 H 9.868298 2.595270 1.778606 0.000000 35 H 8.292808 3.058508 4.276903 4.727828 0.000000 36 H 10.020016 2.493837 4.742108 4.532871 1.776047 37 H 9.104494 2.475473 4.896663 4.856703 1.774496 38 H 8.646934 4.034885 2.568280 3.478299 3.477091 39 H 10.482644 4.300056 4.508519 4.619378 3.513601 40 H 13.914149 4.513239 6.141342 4.679416 6.470439 41 H 12.962093 5.791040 6.572840 6.161507 5.545215 42 H 11.825863 4.755020 3.634094 2.541517 6.740122 43 H 6.624523 5.157612 4.669488 5.284447 5.936725 44 H 11.129620 6.907432 4.773923 5.187480 7.119735 45 H 4.583948 6.830197 6.005029 7.066034 6.642571 46 H 4.598455 5.585179 4.269352 5.814672 3.952089 47 H 2.675067 8.948882 7.736455 9.076912 8.160406 48 H 2.675714 8.056718 6.502902 8.162369 6.180702 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139681 4.681540 2.399554 0.000000 40 H 4.982736 6.188880 6.023455 4.948185 0.000000 41 H 4.513167 6.280412 4.739073 2.495003 4.297511 42 H 6.247165 7.042445 4.523541 5.259589 4.309760 43 H 6.831121 5.625398 6.642786 8.316911 9.352782 44 H 7.182428 8.308153 3.712041 4.569609 6.816133 45 H 7.950415 6.657852 7.495598 9.291908 11.200518 46 H 5.623746 5.094687 4.210762 5.939501 9.435452 47 H 9.705787 8.494706 8.828895 10.721139 13.289277 48 H 7.924994 7.345095 6.299395 8.004447 11.858943 41 42 43 44 45 41 H 0.000000 42 H 6.047911 0.000000 43 H 10.461520 7.598358 0.000000 44 H 5.549826 4.165655 9.358814 0.000000 45 H 11.635812 9.355230 2.296773 10.330612 0.000000 46 H 8.422870 7.817811 4.765076 7.319447 4.294304 47 H 13.173602 11.225811 4.717118 11.489938 2.455644 48 H 10.456945 10.003214 6.316404 8.897244 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188016346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766686675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2417 772. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3450 3027. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003010 -0.000002015 2 9 0.000000293 -0.000001973 -0.000000459 3 9 -0.000000293 0.000001648 0.000000240 4 8 -0.000000260 0.000001479 0.000000510 5 7 0.000000185 -0.000000733 0.000002712 6 7 0.000000042 -0.000000313 -0.000001398 7 7 -0.000000095 0.000000378 0.000003787 8 7 -0.000000030 -0.000000519 0.000004821 9 7 -0.000000311 0.000001709 -0.000000254 10 6 -0.000000083 0.000000155 0.000000188 11 6 0.000000036 -0.000000361 -0.000001568 12 6 0.000000123 -0.000001029 0.000001326 13 6 -0.000000136 0.000000518 0.000000111 14 6 -0.000000198 0.000000996 -0.000002659 15 6 0.000000079 -0.000001066 -0.000001535 16 6 0.000000163 -0.000000533 -0.000000190 17 6 -0.000000213 0.000002040 0.000000578 18 6 0.000000185 -0.000001353 -0.000001486 19 6 0.000000100 -0.000000200 -0.000000022 20 6 -0.000000354 0.000002453 0.000000430 21 6 0.000000555 -0.000001667 0.000003532 22 6 0.000000407 -0.000002727 -0.000001803 23 6 -0.000000226 0.000001299 0.000000209 24 6 0.000000106 -0.000000636 -0.000001242 25 6 0.000000063 0.000000441 0.000004630 26 6 0.000000182 -0.000001533 -0.000001647 27 6 -0.000000153 0.000000854 -0.000000562 28 6 0.000000155 -0.000000979 -0.000001308 29 6 -0.000000372 0.000001527 -0.000000420 30 6 -0.000000188 0.000000536 -0.000000669 31 6 0.000000028 0.000001332 -0.000000594 32 1 0.000000181 -0.000001199 -0.000001950 33 1 0.000000156 -0.000001280 0.000001386 34 1 0.000000390 -0.000002209 0.000000857 35 1 -0.000000318 0.000001876 -0.000002363 36 1 -0.000000261 0.000001501 -0.000002677 37 1 -0.000000145 0.000000601 -0.000003849 38 1 -0.000000195 0.000001520 0.000001592 39 1 -0.000000468 0.000002909 0.000000613 40 1 0.000000142 -0.000001084 -0.000000283 41 1 -0.000000555 0.000003600 0.000000667 42 1 0.000000410 -0.000002505 0.000003177 43 1 0.000000558 -0.000003761 -0.000001941 44 1 -0.000000159 0.000001413 0.000005599 45 1 0.000000386 -0.000002688 -0.000002183 46 1 -0.000000227 0.000001528 -0.000000297 47 1 0.000000234 -0.000001597 -0.000001726 48 1 -0.000000390 0.000002641 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000120 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= -7.28D-12 DEPred=-2.60D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.53497380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07059 0.92941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 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0.00000 1.92795 A55 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 -0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10154 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 -0.00000 0.00000 2.09954 A77 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 -0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 A85 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84004 -0.00000 -0.00000 0.00000 0.00000 -2.84004 D6 -0.75447 0.00000 -0.00000 0.00000 0.00000 -0.75446 D7 1.35949 0.00000 -0.00000 0.00000 0.00000 1.35949 D8 3.03700 -0.00000 -0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 -0.00000 0.00000 -0.00000 0.01030 D10 -1.02912 0.00000 0.00000 -0.00000 -0.00000 -1.02912 D11 1.05639 -0.00000 0.00000 -0.00000 -0.00000 1.05639 D12 3.12031 0.00000 0.00000 -0.00000 -0.00000 3.12031 D13 1.97102 0.00000 0.00000 -0.00000 -0.00000 1.97102 D14 -2.22665 -0.00000 0.00000 -0.00000 -0.00000 -2.22665 D15 -0.16273 0.00000 0.00000 -0.00000 -0.00000 -0.16273 D16 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 -0.00000 0.00000 0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02845 D19 0.11916 0.00000 0.00000 0.00000 0.00000 0.11916 D20 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 -0.00000 0.00000 -3.13915 D22 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D23 -3.12649 -0.00000 -0.00000 0.00000 -0.00000 -3.12649 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 -0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 0.00000 -0.00000 -0.00000 -0.91640 D31 1.25402 -0.00000 0.00000 -0.00000 -0.00000 1.25402 D32 -2.98333 0.00000 0.00000 -0.00000 -0.00000 -2.98333 D33 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D34 -0.81662 -0.00000 0.00000 -0.00000 -0.00000 -0.81662 D35 1.22922 0.00000 0.00000 -0.00000 -0.00000 1.22922 D36 1.17953 -0.00000 0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 -0.00000 -0.00000 -2.93324 D38 -0.88741 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.23226 -0.00000 0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 0.00000 0.00000 -0.00000 -0.00000 -0.85180 D41 -2.95877 -0.00000 0.00000 -0.00000 -0.00000 -2.95877 D42 -2.99638 0.00000 0.00000 -0.00000 -0.00000 -2.99638 D43 1.20274 0.00000 0.00000 -0.00000 -0.00000 1.20274 D44 -0.90423 0.00000 0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 -0.00000 0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 0.00000 -0.00000 -0.00000 -2.97058 D47 1.20564 -0.00000 0.00000 -0.00000 -0.00000 1.20564 D48 -3.06736 -0.00000 -0.00000 0.00000 -0.00000 -3.06736 D49 0.06872 -0.00000 -0.00000 -0.00000 -0.00000 0.06872 D50 1.15333 0.00000 -0.00000 0.00000 -0.00000 1.15333 D51 -1.99377 0.00000 -0.00000 -0.00000 -0.00000 -1.99377 D52 -0.96529 -0.00000 -0.00000 0.00000 -0.00000 -0.96529 D53 2.17079 -0.00000 -0.00000 -0.00000 -0.00000 2.17079 D54 1.11844 0.00000 0.00000 -0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 -0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 -0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 0.00000 -0.00000 0.00000 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0.00297 0.00000 -0.00000 0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 D81 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.12317 -0.00000 0.00000 0.00000 0.00000 -3.12317 D87 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D88 0.00402 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92763 0.00000 0.00001 -0.00000 0.00001 -2.92762 D90 0.21564 0.00000 0.00001 -0.00000 0.00001 0.21565 D91 0.22888 0.00000 0.00001 -0.00000 0.00001 0.22890 D92 -2.91103 0.00000 0.00001 0.00000 0.00001 -2.91102 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 -0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02467 0.00000 0.00000 0.00000 0.00000 0.02467 D103 0.00955 -0.00000 -0.00000 0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 -0.00000 0.00000 -3.11860 D105 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.450310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707104 2.595518 2 9 0 -3.549910 -0.986264 1.770192 3 9 0 -6.992727 -0.953910 -1.394703 4 8 0 -0.814902 0.232501 -1.269207 5 7 0 -2.113619 2.018079 0.699695 6 7 0 1.554236 -1.055083 0.250577 7 7 0 -1.845319 2.724895 -0.422769 8 7 0 -3.653270 3.571429 0.626108 9 7 0 8.627960 0.998972 -1.668103 10 6 0 -1.513031 -0.224051 -0.137164 11 6 0 -0.879499 -1.583701 0.285853 12 6 0 -1.361795 0.816087 1.000602 13 6 0 -2.998513 -0.432729 -0.467580 14 6 0 -0.817881 -2.562540 -0.891210 15 6 0 0.487909 -1.412389 0.896632 16 6 0 -3.943216 -0.798719 0.489555 17 6 0 -3.470731 -0.253370 -1.767729 18 6 0 2.656783 -0.986618 1.076197 19 6 0 -5.286718 -0.979876 0.211870 20 6 0 -4.810246 -0.424930 -2.099541 21 6 0 -3.197515 2.528911 1.301397 22 6 0 2.414569 -1.304177 2.384055 23 6 0 -5.696302 -0.785233 -1.097872 24 6 0 3.951403 -0.574439 0.500167 25 6 0 -2.795542 3.643943 -0.420641 26 6 0 5.149792 -0.724773 1.208871 27 6 0 3.986548 -0.017710 -0.784045 28 6 0 6.354428 -0.319795 0.657000 29 6 0 5.185976 0.388752 -1.347127 30 6 0 6.375620 0.240321 -0.625643 31 6 0 7.621265 0.659673 -1.202549 32 1 0 -1.532484 -2.000850 1.057452 33 1 0 -0.306870 1.078882 1.099859 34 1 0 -1.726905 0.428176 1.950458 35 1 0 -0.157110 -2.177634 -1.668638 36 1 0 -1.813178 -2.713632 -1.315811 37 1 0 -0.436467 -3.528692 -0.552646 38 1 0 -1.008385 1.180270 -1.368675 39 1 0 -2.756860 0.021774 -2.534258 40 1 0 -5.984101 -1.260605 0.990646 41 1 0 -5.164509 -0.283290 -3.113222 42 1 0 -3.605938 2.119099 2.213745 43 1 0 3.099172 -1.311032 3.219135 44 1 0 -2.864416 4.390480 -1.198535 45 1 0 5.150989 -1.172790 2.196334 46 1 0 3.059648 0.093835 -1.333964 47 1 0 7.278036 -0.440877 1.211363 48 1 0 5.205184 0.821546 -2.340878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602022 4.266568 6.291967 0.000000 5 N 5.072381 3.497852 6.084811 2.958298 0.000000 6 N 2.560200 5.326000 8.704468 3.095227 4.806161 7 N 5.961591 4.635451 6.401099 2.826702 1.353329 8 N 7.156731 4.700231 5.976148 4.774620 2.188342 9 N 9.349088 12.808729 15.744661 9.482311 11.046563 10 C 3.851474 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113084 6.371221 2.391856 3.829769 12 C 3.662299 2.937444 6.370068 2.406595 1.449334 13 C 5.013315 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126947 6.400775 2.820487 5.019161 15 C 1.745602 4.153152 7.837112 3.015599 4.309854 16 C 5.232673 1.352736 3.588040 3.734035 3.365403 17 C 6.249055 3.613902 3.610313 2.745546 3.617929 18 C 2.534772 6.245372 9.960897 4.363458 5.650371 19 C 6.540178 2.333433 2.343548 4.864215 4.392523 20 C 7.397003 4.108330 2.353686 4.133334 4.590841 21 C 5.939766 3.563763 5.814003 4.190268 1.340830 22 C 1.715963 6.004407 10.143910 5.112454 5.863355 23 C 7.495020 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619203 11.113438 5.147766 6.598897 25 C 7.097400 5.177609 6.301223 4.034964 2.088925 26 C 4.707195 8.721713 12.420623 6.529534 7.780722 27 C 4.968485 8.016260 11.036025 4.832381 6.599845 28 C 6.081089 9.988958 13.518806 7.444097 8.784946 29 C 6.286968 9.376783 12.252584 6.003417 7.754242 30 C 6.760404 10.284001 13.443598 7.219268 8.774059 31 C 8.191663 11.676534 14.704059 8.447238 10.011582 32 H 2.776257 2.367993 6.076463 3.303956 4.076456 33 H 3.337216 3.902753 7.419958 2.566502 2.075226 34 H 3.340722 2.314407 6.389769 3.352057 2.059550 35 H 4.386979 4.975541 6.949690 2.530017 5.200090 36 H 4.788846 3.939982 5.470884 3.111018 5.151856 37 H 3.828935 4.642526 7.093878 3.847499 5.928563 38 H 5.213356 4.583198 6.353562 0.972417 2.490305 39 H 6.455402 4.491477 4.493675 2.327222 3.854536 40 H 6.946828 2.570650 2.607926 5.835831 5.080851 41 H 8.349685 5.191227 2.597194 4.752422 5.398385 42 H 5.817848 3.137380 5.825343 4.845626 2.128279 43 H 2.453020 6.812870 11.102318 6.152047 6.678603 44 H 8.044380 6.180017 6.756029 4.636193 3.129739 45 H 4.441314 8.713325 12.665437 7.041070 8.074410 46 H 4.896161 7.381643 10.107012 3.877571 5.882276 47 H 6.782586 10.856065 14.515834 8.491307 9.721699 48 H 7.107839 9.839753 12.362707 6.143035 8.015089 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975941 2.255094 0.000000 9 N 7.611704 10.687340 12.755765 0.000000 10 C 3.201419 2.981320 4.423672 10.328565 0.000000 11 C 2.490732 4.472018 5.863867 10.043899 1.558510 12 C 3.545004 2.429677 3.603195 10.341694 1.548958 13 C 4.650871 3.361912 4.202159 11.775648 1.536027 14 C 3.033652 5.406666 6.925840 10.124813 2.553497 15 C 1.296961 4.929695 6.485444 8.868650 2.546496 16 C 5.508613 4.201114 4.381884 12.881058 2.574649 17 C 5.474175 3.649787 4.515846 12.163741 2.547977 18 C 1.379111 6.024214 7.797124 6.865034 4.409207 19 C 6.841477 5.096206 4.853258 14.179858 3.864428 20 C 6.813720 4.639371 4.973796 13.520319 3.842253 21 C 6.043871 2.199907 1.323091 12.288226 3.533517 22 C 2.313861 6.500641 7.980011 7.767285 4.790538 23 C 7.379799 5.254220 5.111418 14.446211 4.328699 24 C 2.457585 6.733454 8.662282 5.389545 5.512622 25 C 6.438318 1.321959 1.355227 11.791879 4.084920 26 C 3.735700 7.968315 9.812791 4.831762 6.815846 27 C 2.839494 6.454694 8.557878 4.833001 5.541336 28 C 4.873158 8.813165 10.737625 3.509159 7.908020 29 C 4.222186 7.466667 9.599759 3.510362 6.834928 30 C 5.068685 8.590582 10.641513 2.595247 7.917390 31 C 6.469992 9.720567 11.787174 1.159870 9.238582 32 H 3.327666 4.962014 5.977800 10.939022 2.141144 33 H 2.956147 2.719298 4.199479 9.354100 2.163952 34 H 3.981902 3.304716 3.917247 10.983762 2.197568 35 H 2.805746 5.332638 7.109200 9.341749 2.828502 36 H 4.067411 5.511455 6.830738 11.087150 2.770796 37 H 3.275180 6.411637 7.883464 10.193518 3.500324 38 H 3.766405 1.995260 4.085611 9.642700 1.934789 39 H 5.244089 3.549107 4.836478 11.459461 2.711753 40 H 7.577365 5.917048 5.377193 15.022881 4.726189 41 H 7.553300 5.225393 5.579004 13.927123 4.711021 42 H 6.368427 3.227688 2.152230 12.883776 3.923950 43 H 3.356289 7.348480 8.726837 7.732316 5.806780 44 H 7.160905 2.101082 2.149990 11.991561 4.924089 45 H 4.091022 8.426148 10.123646 5.633804 7.124218 46 H 2.469219 5.640165 7.810174 5.651284 4.737381 47 H 5.836286 9.794289 11.659098 3.490957 8.896538 48 H 4.854564 7.550594 9.738433 3.492778 7.147311 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169236 3.087475 1.393743 3.845166 4.491901 17 C 3.563910 3.640742 1.394828 3.624660 4.910496 18 C 3.672390 4.405046 5.888329 4.292728 2.217553 19 C 4.449006 4.387778 2.448857 4.867455 5.831147 20 C 4.741690 4.800294 2.438388 4.687048 6.166245 21 C 4.828882 2.528658 3.455458 6.032666 5.411103 22 C 3.915542 4.546470 6.180024 4.770699 2.436423 23 C 5.074823 5.075014 2.792775 5.196202 6.528080 24 C 4.939854 5.514895 7.018401 5.351126 3.585406 25 C 5.612362 3.474526 4.081991 6.530927 6.171122 26 C 6.159714 6.694654 8.324101 6.587932 4.722655 27 C 5.222588 5.699558 7.004532 5.437847 4.124352 28 C 7.352884 7.806945 9.420984 7.672605 5.972205 29 C 6.583858 6.969057 8.272503 6.705541 5.509120 30 C 7.536221 7.927406 9.399593 7.724830 6.301897 31 C 8.916897 9.250606 10.701085 9.038737 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745297 1.089040 2.864446 4.224427 3.066534 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715575 3.777948 3.753983 39 H 3.749008 3.882316 2.129819 3.624628 4.935216 40 H 5.163147 5.067391 3.424257 5.650332 6.474472 41 H 5.621929 5.709011 3.422469 5.387531 7.021654 42 H 4.986077 2.864565 3.751039 6.271503 5.564691 43 H 4.950588 5.417264 7.179488 5.814165 3.496139 44 H 6.467931 4.457618 4.880125 7.254463 7.021474 45 H 6.339209 6.913882 8.605726 6.862343 4.846747 46 H 4.577642 5.051832 6.142411 4.720973 3.722648 47 H 8.289028 8.733330 10.412798 8.629376 6.866492 48 H 7.050411 7.368225 8.507826 7.059099 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794998 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151538 6.832457 4.226514 4.784607 22 C 6.653273 7.278616 1.367481 8.008331 8.548313 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897811 7.767529 1.475717 9.251506 9.140423 25 C 4.677912 4.178465 7.308247 5.290153 4.840813 26 C 9.121715 9.132129 2.510231 10.487127 10.499422 27 C 8.069275 7.525568 2.483457 9.376090 8.903929 28 C 10.310135 10.120151 3.780602 11.668338 11.500414 29 C 9.387526 8.690673 3.763105 10.676185 10.057469 30 C 10.430803 9.924651 4.269822 11.755867 11.302147 31 C 11.778258 11.143852 5.705176 13.088343 12.510933 32 H 2.753045 3.846054 4.310334 3.981416 4.816000 33 H 4.137738 4.473027 3.612491 5.461309 5.725209 34 H 2.924302 4.162973 4.688571 4.204469 5.161131 35 H 4.570974 3.833105 4.107388 5.593193 4.990924 36 H 3.385750 3.000767 5.355822 4.171954 3.851599 37 H 4.564672 4.627194 4.322437 5.532259 5.581771 38 H 3.997831 2.877101 4.909813 5.046631 4.191060 39 H 3.350239 1.082997 6.584814 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405914 4.636704 7.082456 4.054154 5.150425 43 H 7.570225 8.315713 2.212043 8.914957 9.572481 44 H 5.562485 4.717726 8.035623 6.057846 5.271266 45 H 9.260540 9.533791 2.740516 10.626431 10.873824 46 H 7.291226 6.553972 2.671807 8.555950 7.924043 47 H 11.250136 11.155542 4.655327 12.615963 12.533511 48 H 9.712355 8.761018 4.630357 10.947221 10.095583 21 22 23 24 25 21 C 0.000000 22 C 6.881875 0.000000 23 C 4.794161 8.841908 0.000000 24 C 7.834525 2.538387 9.781430 0.000000 25 C 2.090525 7.713330 5.337663 8.010237 0.000000 26 C 8.959495 3.032856 11.088844 1.400356 9.212455 27 C 7.902222 3.763373 9.718290 1.400137 7.715990 28 C 9.988492 4.412960 12.186726 2.421563 10.029679 29 C 9.048640 4.946557 10.948258 2.421653 8.669445 30 C 10.029757 5.209000 12.124605 2.794299 9.784522 31 C 11.260986 6.620432 13.396130 4.229676 10.864029 32 H 4.832244 4.221901 4.843607 5.693701 5.970240 33 H 3.240221 3.838536 6.111540 4.607167 3.883934 34 H 2.645196 4.510084 5.149834 5.945735 4.135850 35 H 6.341667 4.878604 5.739965 4.914655 6.512263 36 H 6.020833 5.792185 4.341068 6.411265 6.495008 37 H 6.910530 4.658442 5.957323 5.393461 7.551778 38 H 3.706806 5.654386 5.090491 5.583106 3.187849 39 H 4.603495 7.258900 3.369686 7.386745 4.193922 40 H 4.714028 8.513585 2.161183 9.971240 6.017742 41 H 5.591636 9.418316 2.143918 9.810260 5.318378 42 H 1.080340 6.927794 4.875610 8.203956 3.149902 43 H 7.620443 1.079855 9.811899 2.943069 8.517476 44 H 3.134654 8.551711 5.900654 8.601825 1.080361 45 H 9.176112 2.745997 11.343091 2.161946 9.653850 46 H 7.212961 4.024205 8.803133 2.146125 6.908015 47 H 10.888751 5.076791 13.182738 3.404427 10.992095 48 H 9.315933 5.884830 11.089147 3.404744 8.698554 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146842 8.074013 7.525284 8.390099 33 H 5.748062 4.815085 6.820946 6.052717 6.952425 34 H 7.012005 6.349793 8.218299 7.659214 8.504264 35 H 6.209193 4.755804 7.159629 5.936183 7.043500 36 H 7.668933 6.417756 8.736831 7.655973 8.732615 37 H 6.493935 5.651867 7.607661 6.898509 7.785583 38 H 6.942340 5.169749 7.782324 6.244764 7.480583 39 H 8.779721 6.966947 9.660039 8.039440 9.332350 40 H 11.148915 10.203340 12.378842 11.530663 12.554993 41 H 11.191971 9.446557 12.120306 10.521563 11.816801 42 H 9.260680 8.437923 10.372104 9.642182 10.546252 43 H 2.930854 4.299485 4.259551 5.300450 5.284328 44 H 9.807597 8.157184 10.517451 8.991370 10.145457 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266326 3.314918 0.000000 34 H 9.868300 2.595270 1.778606 0.000000 35 H 8.292808 3.058508 4.276903 4.727828 0.000000 36 H 10.020016 2.493837 4.742108 4.532870 1.776047 37 H 9.104494 2.475473 4.896663 4.856703 1.774496 38 H 8.646935 4.034885 2.568280 3.478299 3.477092 39 H 10.482645 4.300057 4.508518 4.619378 3.513601 40 H 13.914149 4.513239 6.141342 4.679416 6.470437 41 H 12.962094 5.791040 6.572840 6.161506 5.545215 42 H 11.825865 4.755019 3.634095 2.541517 6.740121 43 H 6.624522 5.157612 4.669491 5.284449 5.936725 44 H 11.129621 6.907432 4.773923 5.187480 7.119735 45 H 4.583948 6.830194 6.005041 7.066044 6.642563 46 H 4.598456 5.585181 4.269339 5.814663 3.952102 47 H 2.675067 8.948880 7.736465 9.076920 8.160399 48 H 2.675714 8.056720 6.502894 8.162363 6.180711 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139682 4.681541 2.399554 0.000000 40 H 4.982734 6.188878 6.023455 4.948185 0.000000 41 H 4.513167 6.280412 4.739073 2.495003 4.297511 42 H 6.247163 7.042444 4.523540 5.259586 4.309759 43 H 6.831120 5.625397 6.642787 8.316912 9.352783 44 H 7.182427 8.308152 3.712041 4.569607 6.816135 45 H 7.950407 6.657839 7.495604 9.291909 11.200519 46 H 5.623756 5.094701 4.210753 5.939500 9.435450 47 H 9.705781 8.494696 8.828900 10.721140 13.289279 48 H 7.925001 7.345105 6.299389 8.004447 11.858942 41 42 43 44 45 41 H 0.000000 42 H 6.047908 0.000000 43 H 10.461521 7.598362 0.000000 44 H 5.549826 4.165655 9.358816 0.000000 45 H 11.635811 9.355245 2.296778 10.330626 0.000000 46 H 8.422870 7.817798 4.765073 7.319429 4.294304 47 H 13.173602 11.225825 4.717120 11.489950 2.455644 48 H 10.456946 10.003205 6.316401 8.897229 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187600662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766270970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003000 -0.000002005 2 9 0.000000292 -0.000001985 -0.000000443 3 9 -0.000000288 0.000001666 0.000000242 4 8 -0.000000249 0.000001464 0.000000514 5 7 0.000000192 -0.000000787 0.000002735 6 7 0.000000034 -0.000000333 -0.000001388 7 7 -0.000000065 0.000000418 0.000003706 8 7 0.000000050 -0.000000563 0.000004808 9 7 -0.000000272 0.000001759 -0.000000280 10 6 -0.000000069 0.000000136 0.000000166 11 6 0.000000037 -0.000000357 -0.000001565 12 6 0.000000144 -0.000001073 0.000001311 13 6 -0.000000127 0.000000517 0.000000110 14 6 -0.000000196 0.000000998 -0.000002660 15 6 0.000000097 -0.000001075 -0.000001556 16 6 0.000000148 -0.000000534 -0.000000175 17 6 -0.000000229 0.000002032 0.000000547 18 6 0.000000184 -0.000001329 -0.000001481 19 6 0.000000087 -0.000000188 -0.000000032 20 6 -0.000000359 0.000002454 0.000000439 21 6 0.000000445 -0.000001589 0.000003517 22 6 0.000000404 -0.000002747 -0.000001810 23 6 -0.000000220 0.000001306 0.000000209 24 6 0.000000078 -0.000000648 -0.000001257 25 6 0.000000021 0.000000474 0.000004706 26 6 0.000000223 -0.000001458 -0.000001617 27 6 -0.000000130 0.000000784 -0.000000629 28 6 0.000000136 -0.000000845 -0.000001361 29 6 -0.000000257 0.000001425 -0.000000400 30 6 -0.000000113 0.000000573 -0.000000707 31 6 -0.000000173 0.000001235 -0.000000492 32 1 0.000000178 -0.000001199 -0.000001942 33 1 0.000000170 -0.000001277 0.000001385 34 1 0.000000380 -0.000002212 0.000000869 35 1 -0.000000318 0.000001878 -0.000002363 36 1 -0.000000264 0.000001501 -0.000002679 37 1 -0.000000144 0.000000604 -0.000003852 38 1 -0.000000197 0.000001532 0.000001603 39 1 -0.000000462 0.000002899 0.000000610 40 1 0.000000145 -0.000001074 -0.000000281 41 1 -0.000000553 0.000003604 0.000000672 42 1 0.000000409 -0.000002516 0.000003174 43 1 0.000000559 -0.000003755 -0.000001936 44 1 -0.000000146 0.000001405 0.000005613 45 1 0.000000371 -0.000002612 -0.000002132 46 1 -0.000000219 0.000001439 -0.000000332 47 1 0.000000202 -0.000001506 -0.000001681 48 1 -0.000000392 0.000002554 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 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= 3.50D-11 DEPred=-2.45D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.73623833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83597 0.16403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 -0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 -0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 -0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 0.00000 1.92471 A31 1.92866 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 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1.92795 A55 2.14130 -0.00000 0.00000 0.00000 0.00000 2.14130 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 -0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10154 A71 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A73 2.07713 0.00000 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D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.307382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707102 2.595518 2 9 0 -3.549909 -0.986266 1.770192 3 9 0 -6.992727 -0.953910 -1.394703 4 8 0 -0.814902 0.232503 -1.269207 5 7 0 -2.113620 2.018079 0.699696 6 7 0 1.554236 -1.055082 0.250576 7 7 0 -1.845320 2.724896 -0.422767 8 7 0 -3.653272 3.571429 0.626109 9 7 0 8.627961 0.998970 -1.668104 10 6 0 -1.513032 -0.224051 -0.137163 11 6 0 -0.879499 -1.583700 0.285852 12 6 0 -1.361796 0.816087 1.000603 13 6 0 -2.998513 -0.432729 -0.467580 14 6 0 -0.817881 -2.562539 -0.891211 15 6 0 0.487909 -1.412388 0.896631 16 6 0 -3.943216 -0.798721 0.489555 17 6 0 -3.470731 -0.253369 -1.767728 18 6 0 2.656784 -0.986617 1.076197 19 6 0 -5.286717 -0.979877 0.211870 20 6 0 -4.810247 -0.424929 -2.099541 21 6 0 -3.197517 2.528911 1.301397 22 6 0 2.414569 -1.304176 2.384055 23 6 0 -5.696302 -0.785234 -1.097872 24 6 0 3.951403 -0.574439 0.500167 25 6 0 -2.795543 3.643943 -0.420640 26 6 0 5.149792 -0.724770 1.208872 27 6 0 3.986549 -0.017713 -0.784047 28 6 0 6.354428 -0.319793 0.657001 29 6 0 5.185978 0.388748 -1.347129 30 6 0 6.375620 0.240320 -0.625644 31 6 0 7.621266 0.659671 -1.202549 32 1 0 -1.532483 -2.000850 1.057451 33 1 0 -0.306871 1.078883 1.099860 34 1 0 -1.726906 0.428175 1.950459 35 1 0 -0.157110 -2.177632 -1.668639 36 1 0 -1.813177 -2.713631 -1.315811 37 1 0 -0.436466 -3.528691 -0.552647 38 1 0 -1.008385 1.180271 -1.368674 39 1 0 -2.756860 0.021777 -2.534258 40 1 0 -5.984101 -1.260607 0.990645 41 1 0 -5.164510 -0.283287 -3.113221 42 1 0 -3.605941 2.119098 2.213745 43 1 0 3.099172 -1.311030 3.219135 44 1 0 -2.864417 4.390480 -1.198534 45 1 0 5.150989 -1.172785 2.196336 46 1 0 3.059650 0.093829 -1.333966 47 1 0 7.278035 -0.440873 1.211365 48 1 0 5.205186 0.821540 -2.340881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447071 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602022 4.266568 6.291967 0.000000 5 N 5.072380 3.497853 6.084810 2.958298 0.000000 6 N 2.560200 5.326000 8.704468 3.095227 4.806162 7 N 5.961589 4.635452 6.401100 2.826702 1.353329 8 N 7.156730 4.700233 5.976147 4.774619 2.188342 9 N 9.349088 12.808730 15.744662 9.482312 11.046565 10 C 3.851473 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113083 6.371221 2.391855 3.829769 12 C 3.662298 2.937445 6.370067 2.406595 1.449334 13 C 5.013315 2.370245 4.133392 2.419359 2.855176 14 C 3.921592 4.126946 6.400775 2.820487 5.019162 15 C 1.745602 4.153151 7.837113 3.015599 4.309854 16 C 5.232673 1.352736 3.588040 3.734034 3.365404 17 C 6.249055 3.613902 3.610313 2.745546 3.617929 18 C 2.534772 6.245372 9.960897 4.363459 5.650372 19 C 6.540177 2.333433 2.343548 4.864215 4.392524 20 C 7.397002 4.108330 2.353686 4.133334 4.590840 21 C 5.939765 3.563765 5.814002 4.190268 1.340830 22 C 1.715963 6.004406 10.143910 5.112454 5.863355 23 C 7.495020 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619203 11.113439 5.147767 6.598899 25 C 7.097398 5.177611 6.301223 4.034963 2.088925 26 C 4.707194 8.721713 12.420623 6.529535 7.780722 27 C 4.968485 8.016261 11.036026 4.832382 6.599849 28 C 6.081089 9.988958 13.518807 7.444098 8.784947 29 C 6.286968 9.376784 12.252585 6.003419 7.754246 30 C 6.760404 10.284001 13.443599 7.219269 8.774061 31 C 8.191663 11.676535 14.704060 8.447239 10.011584 32 H 2.776257 2.367992 6.076463 3.303956 4.076457 33 H 3.337215 3.902753 7.419957 2.566502 2.075225 34 H 3.340721 2.314407 6.389768 3.352057 2.059550 35 H 4.386980 4.975540 6.949691 2.530017 5.200090 36 H 4.788846 3.939980 5.470885 3.111018 5.151856 37 H 3.828936 4.642524 7.093879 3.847499 5.928563 38 H 5.213355 4.583199 6.353563 0.972417 2.490305 39 H 6.455402 4.491477 4.493675 2.327222 3.854535 40 H 6.946828 2.570650 2.607926 5.835831 5.080852 41 H 8.349685 5.191227 2.597194 4.752422 5.398384 42 H 5.817848 3.137382 5.825341 4.845626 2.128279 43 H 2.453020 6.812870 11.102318 6.152047 6.678603 44 H 8.044379 6.180019 6.756030 4.636193 3.129739 45 H 4.441313 8.713324 12.665437 7.041070 8.074409 46 H 4.896161 7.381644 10.107014 3.877573 5.882281 47 H 6.782585 10.856064 14.515835 8.491308 9.721699 48 H 7.107839 9.839755 12.362708 6.143037 8.015094 6 7 8 9 10 6 N 0.000000 7 N 5.128217 0.000000 8 N 6.975942 2.255094 0.000000 9 N 7.611704 10.687342 12.755768 0.000000 10 C 3.201420 2.981320 4.423672 10.328567 0.000000 11 C 2.490732 4.472018 5.863868 10.043899 1.558510 12 C 3.545005 2.429676 3.603195 10.341697 1.548958 13 C 4.650871 3.361913 4.202159 11.775649 1.536027 14 C 3.033652 5.406666 6.925840 10.124812 2.553497 15 C 1.296961 4.929694 6.485445 8.868650 2.546496 16 C 5.508613 4.201116 4.381886 12.881058 2.574649 17 C 5.474175 3.649786 4.515844 12.163742 2.547977 18 C 1.379111 6.024214 7.797125 6.865034 4.409208 19 C 6.841477 5.096207 4.853259 14.179859 3.864428 20 C 6.813721 4.639370 4.973795 13.520320 3.842252 21 C 6.043872 2.199907 1.323091 12.288229 3.533517 22 C 2.313861 6.500640 7.980011 7.767285 4.790538 23 C 7.379799 5.254221 5.111417 14.446212 4.328699 24 C 2.457585 6.733455 8.662284 5.389546 5.512623 25 C 6.438319 1.321959 1.355227 11.791882 4.084920 26 C 3.735701 7.968314 9.812791 4.831762 6.815846 27 C 2.839494 6.454697 8.557882 4.833002 5.541338 28 C 4.873158 8.813166 10.737626 3.509159 7.908020 29 C 4.222186 7.466671 9.599763 3.510362 6.834930 30 C 5.068685 8.590584 10.641515 2.595248 7.917391 31 C 6.469993 9.720569 11.787177 1.159870 9.238583 32 H 3.327666 4.962014 5.977800 10.939022 2.141144 33 H 2.956148 2.719297 4.199479 9.354102 2.163952 34 H 3.981903 3.304716 3.917247 10.983764 2.197569 35 H 2.805746 5.332638 7.109200 9.341749 2.828502 36 H 4.067411 5.511455 6.830738 11.087149 2.770796 37 H 3.275180 6.411637 7.883464 10.193517 3.500324 38 H 3.766405 1.995260 4.085611 9.642701 1.934789 39 H 5.244090 3.549106 4.836476 11.459462 2.711753 40 H 7.577365 5.917050 5.377195 15.022882 4.726188 41 H 7.553301 5.225393 5.579002 13.927124 4.711021 42 H 6.368428 3.227688 2.152230 12.883780 3.923950 43 H 3.356289 7.348479 8.726837 7.732316 5.806779 44 H 7.160906 2.101082 2.149990 11.991563 4.924089 45 H 4.091022 8.426147 10.123645 5.633804 7.124218 46 H 2.469219 5.640170 7.810180 5.651284 4.737383 47 H 5.836287 9.794288 11.659098 3.490958 8.896539 48 H 4.854564 7.550599 9.738438 3.492778 7.147313 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845165 4.491900 17 C 3.563911 3.640741 1.394828 3.624661 4.910496 18 C 3.672390 4.405047 5.888330 4.292728 2.217553 19 C 4.449006 4.387778 2.448857 4.867454 5.831147 20 C 4.741691 4.800294 2.438388 4.687049 6.166245 21 C 4.828882 2.528658 3.455458 6.032666 5.411103 22 C 3.915542 4.546470 6.180024 4.770699 2.436423 23 C 5.074823 5.075013 2.792775 5.196202 6.528080 24 C 4.939854 5.514897 7.018402 5.351125 3.585406 25 C 5.612362 3.474526 4.081991 6.530927 6.171122 26 C 6.159714 6.694655 8.324102 6.587933 4.722655 27 C 5.222587 5.699561 7.004533 5.437846 4.124352 28 C 7.352884 7.806946 9.420985 7.672606 5.972205 29 C 6.583858 6.969061 8.272504 6.705540 5.509120 30 C 7.536221 7.927409 9.399594 7.724830 6.301897 31 C 8.916897 9.250609 10.701086 9.038737 7.719117 32 H 1.093512 2.822676 2.633243 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181561 2.622863 34 H 2.745298 1.089039 2.864446 4.224428 3.066535 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753983 39 H 3.749008 3.882315 2.129819 3.624629 4.935216 40 H 5.163147 5.067391 3.424257 5.650331 6.474472 41 H 5.621930 5.709010 3.422469 5.387532 7.021654 42 H 4.986077 2.864565 3.751038 6.271503 5.564691 43 H 4.950588 5.417264 7.179488 5.814166 3.496140 44 H 6.467931 4.457618 4.880125 7.254463 7.021474 45 H 6.339210 6.913882 8.605726 6.862344 4.846747 46 H 4.577642 5.051837 6.142412 4.720971 3.722648 47 H 8.289028 8.733331 10.412799 8.629377 6.866492 48 H 7.050411 7.368229 8.507827 7.059098 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794998 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505465 4.151536 6.832458 4.226514 4.784605 22 C 6.653273 7.278616 1.367481 8.008331 8.548314 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897812 7.767529 1.475717 9.251506 9.140424 25 C 4.677913 4.178464 7.308247 5.290154 4.840812 26 C 9.121715 9.132129 2.510231 10.487127 10.499423 27 C 8.069276 7.525569 2.483457 9.376091 8.903930 28 C 10.310135 10.120152 3.780602 11.668338 11.500415 29 C 9.387527 8.690674 3.763105 10.676186 10.057469 30 C 10.430803 9.924652 4.269822 11.755868 11.302148 31 C 11.778259 11.143853 5.705176 13.088344 12.510934 32 H 2.753045 3.846055 4.310334 3.981415 4.816001 33 H 4.137738 4.473027 3.612492 5.461308 5.725208 34 H 2.924302 4.162973 4.688573 4.204469 5.161131 35 H 4.570973 3.833105 4.107388 5.593193 4.990925 36 H 3.385749 3.000768 5.355822 4.171953 3.851599 37 H 4.564671 4.627194 4.322437 5.532258 5.581772 38 H 3.997832 2.877102 4.909813 5.046631 4.191060 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405914 4.636702 7.082457 4.054153 5.150423 43 H 7.570225 8.315713 2.212043 8.914957 9.572481 44 H 5.562487 4.717725 8.035623 6.057848 5.271265 45 H 9.260539 9.533792 2.740516 10.626431 10.873825 46 H 7.291228 6.553973 2.671807 8.555951 7.924044 47 H 11.250136 11.155543 4.655327 12.615963 12.533512 48 H 9.712356 8.761019 4.630357 10.947222 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881875 0.000000 23 C 4.794160 8.841908 0.000000 24 C 7.834526 2.538387 9.781430 0.000000 25 C 2.090524 7.713330 5.337663 8.010238 0.000000 26 C 8.959496 3.032856 11.088845 1.400356 9.212454 27 C 7.902226 3.763373 9.718291 1.400137 7.715994 28 C 9.988493 4.412960 12.186726 2.421563 10.029680 29 C 9.048644 4.946557 10.948259 2.421653 8.669449 30 C 10.029760 5.209000 12.124606 2.794299 9.784524 31 C 11.260989 6.620432 13.396131 4.229676 10.864031 32 H 4.832244 4.221901 4.843607 5.693701 5.970240 33 H 3.240220 3.838536 6.111540 4.607169 3.883934 34 H 2.645196 4.510085 5.149833 5.945737 4.135850 35 H 6.341667 4.878605 5.739965 4.914654 6.512263 36 H 6.020833 5.792185 4.341068 6.411264 6.495008 37 H 6.910530 4.658442 5.957324 5.393461 7.551778 38 H 3.706805 5.654385 5.090492 5.583106 3.187849 39 H 4.603493 7.258900 3.369686 7.386746 4.193920 40 H 4.714028 8.513585 2.161183 9.971240 6.017744 41 H 5.591634 9.418317 2.143918 9.810261 5.318377 42 H 1.080340 6.927795 4.875608 8.203959 3.149902 43 H 7.620443 1.079855 9.811899 2.943069 8.517475 44 H 3.134654 8.551710 5.900654 8.601826 1.080361 45 H 9.176111 2.745997 11.343091 2.161946 9.653849 46 H 7.212967 4.024205 8.803134 2.146125 6.908021 47 H 10.888752 5.076790 13.182738 3.404427 10.992094 48 H 9.315938 5.884830 11.089149 3.404744 8.698559 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146842 8.074013 7.525284 8.390099 33 H 5.748063 4.815090 6.820947 6.052721 6.952427 34 H 7.012006 6.349796 8.218300 7.659217 8.504266 35 H 6.209194 4.755803 7.159629 5.936182 7.043500 36 H 7.668933 6.417754 8.736831 7.655972 8.732615 37 H 6.493936 5.651864 7.607662 6.898507 7.785582 38 H 6.942339 5.169751 7.782324 6.244766 7.480584 39 H 8.779721 6.966948 9.660040 8.039441 9.332351 40 H 11.148915 10.203341 12.378842 11.530664 12.554994 41 H 11.191971 9.446558 12.120307 10.521563 11.816802 42 H 9.260681 8.437927 10.372106 9.642187 10.546255 43 H 2.930854 4.299485 4.259551 5.300450 5.284328 44 H 9.807596 8.157187 10.517451 8.991373 10.145458 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266329 3.314918 0.000000 34 H 9.868302 2.595271 1.778606 0.000000 35 H 8.292808 3.058508 4.276904 4.727829 0.000000 36 H 10.020016 2.493837 4.742109 4.532870 1.776047 37 H 9.104493 2.475473 4.896663 4.856703 1.774496 38 H 8.646936 4.034885 2.568280 3.478299 3.477092 39 H 10.482646 4.300057 4.508518 4.619377 3.513602 40 H 13.914150 4.513238 6.141342 4.679416 6.470437 41 H 12.962095 5.791040 6.572839 6.161505 5.545216 42 H 11.825869 4.755020 3.634095 2.541517 6.740121 43 H 6.624522 5.157612 4.669490 5.284450 5.936725 44 H 11.129623 6.907433 4.773922 5.187480 7.119734 45 H 4.583948 6.830194 6.005040 7.066044 6.642564 46 H 4.598456 5.585181 4.269345 5.814667 3.952099 47 H 2.675067 8.948880 7.736466 9.076920 8.160400 48 H 2.675714 8.056720 6.502899 8.162367 6.180708 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813244 0.000000 39 H 3.139683 4.681542 2.399554 0.000000 40 H 4.982733 6.188878 6.023456 4.948185 0.000000 41 H 4.513168 6.280413 4.739074 2.495002 4.297512 42 H 6.247163 7.042444 4.523540 5.259584 4.309759 43 H 6.831120 5.625397 6.642786 8.316912 9.352783 44 H 7.182427 8.308152 3.712040 4.569606 6.816137 45 H 7.950409 6.657841 7.495603 9.291909 11.200519 46 H 5.623754 5.094697 4.210756 5.939502 9.435451 47 H 9.705781 8.494697 8.828900 10.721141 13.289279 48 H 7.925000 7.345102 6.299392 8.004448 11.858943 41 42 43 44 45 41 H 0.000000 42 H 6.047905 0.000000 43 H 10.461521 7.598363 0.000000 44 H 5.549825 4.165655 9.358815 0.000000 45 H 11.635812 9.355245 2.296777 10.330624 0.000000 46 H 8.422871 7.817804 4.765074 7.319434 4.294304 47 H 13.173603 11.225825 4.717119 11.489949 2.455644 48 H 10.456947 10.003210 6.316402 8.897234 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627751 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4187103894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765774217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3321. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2792 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 923. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 1 cycles NFock= 1 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 0.000000452 -0.000003048 -0.000001971 2 9 0.000000299 -0.000001941 -0.000000380 3 9 -0.000000230 0.000001651 0.000000256 4 8 -0.000000185 0.000001417 0.000000534 5 7 0.000000162 -0.000000761 0.000002708 6 7 0.000000060 -0.000000272 -0.000001382 7 7 -0.000000150 0.000000384 0.000003539 8 7 0.000000166 -0.000000630 0.000004880 9 7 -0.000000343 0.000001753 -0.000000239 10 6 -0.000000040 0.000000174 0.000000099 11 6 0.000000022 -0.000000332 -0.000001553 12 6 0.000000181 -0.000001107 0.000001278 13 6 -0.000000073 0.000000565 0.000000124 14 6 -0.000000189 0.000001001 -0.000002669 15 6 0.000000135 -0.000001083 -0.000001570 16 6 0.000000048 -0.000000486 -0.000000111 17 6 -0.000000282 0.000001973 0.000000434 18 6 0.000000168 -0.000001277 -0.000001502 19 6 0.000000051 -0.000000120 -0.000000035 20 6 -0.000000364 0.000002377 0.000000449 21 6 0.000000371 -0.000001491 0.000003636 22 6 0.000000414 -0.000002831 -0.000001836 23 6 -0.000000236 0.000001323 0.000000185 24 6 0.000000100 -0.000000652 -0.000001245 25 6 0.000000029 0.000000477 0.000004674 26 6 0.000000185 -0.000001630 -0.000001699 27 6 -0.000000153 0.000000918 -0.000000528 28 6 0.000000127 -0.000001032 -0.000001323 29 6 -0.000000370 0.000001587 -0.000000368 30 6 -0.000000203 0.000000569 -0.000000686 31 6 0.000000054 0.000001307 -0.000000605 32 1 0.000000160 -0.000001205 -0.000001907 33 1 0.000000222 -0.000001302 0.000001384 34 1 0.000000365 -0.000002228 0.000000901 35 1 -0.000000315 0.000001873 -0.000002360 36 1 -0.000000263 0.000001503 -0.000002675 37 1 -0.000000148 0.000000612 -0.000003839 38 1 -0.000000243 0.000001525 0.000001626 39 1 -0.000000443 0.000002869 0.000000599 40 1 0.000000148 -0.000001043 -0.000000280 41 1 -0.000000541 0.000003567 0.000000682 42 1 0.000000439 -0.000002483 0.000003169 43 1 0.000000550 -0.000003757 -0.000001944 44 1 -0.000000159 0.000001382 0.000005614 45 1 0.000000393 -0.000002687 -0.000002189 46 1 -0.000000229 0.000001518 -0.000000299 47 1 0.000000248 -0.000001581 -0.000001715 48 1 -0.000000388 0.000002657 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001548 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 0.000000160 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.27D-11 DEPred=-1.31D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 6.48D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.67205154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13251 0.86749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.524958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760041 -1.707108 2.595517 2 9 0 -3.549910 -0.986256 1.770194 3 9 0 -6.992727 -0.953908 -1.394701 4 8 0 -0.814902 0.232500 -1.269209 5 7 0 -2.113616 2.018078 0.699695 6 7 0 1.554235 -1.055084 0.250576 7 7 0 -1.845318 2.724894 -0.422769 8 7 0 -3.653267 3.571429 0.626110 9 7 0 8.627957 0.998980 -1.668100 10 6 0 -1.513031 -0.224052 -0.137164 11 6 0 -0.879500 -1.583702 0.285852 12 6 0 -1.361793 0.816086 1.000601 13 6 0 -2.998513 -0.432728 -0.467580 14 6 0 -0.817882 -2.562541 -0.891211 15 6 0 0.487908 -1.412391 0.896631 16 6 0 -3.943216 -0.798715 0.489556 17 6 0 -3.470730 -0.253373 -1.767729 18 6 0 2.656783 -0.986620 1.076197 19 6 0 -5.286718 -0.979870 0.211872 20 6 0 -4.810246 -0.424933 -2.099541 21 6 0 -3.197511 2.528911 1.301398 22 6 0 2.414568 -1.304181 2.384054 23 6 0 -5.696302 -0.785232 -1.097871 24 6 0 3.951402 -0.574439 0.500167 25 6 0 -2.795541 3.643942 -0.420641 26 6 0 5.149791 -0.724772 1.208871 27 6 0 3.986547 -0.017710 -0.784045 28 6 0 6.354426 -0.319792 0.657001 29 6 0 5.185975 0.388753 -1.347126 30 6 0 6.375618 0.240324 -0.625642 31 6 0 7.621263 0.659678 -1.202546 32 1 0 -1.532485 -2.000851 1.057451 33 1 0 -0.306867 1.078882 1.099856 34 1 0 -1.726901 0.428176 1.950458 35 1 0 -0.157111 -2.177636 -1.668639 36 1 0 -1.813179 -2.713633 -1.315812 37 1 0 -0.436469 -3.528694 -0.552647 38 1 0 -1.008386 1.180268 -1.368678 39 1 0 -2.756859 0.021768 -2.534260 40 1 0 -5.984102 -1.260596 0.990649 41 1 0 -5.164509 -0.283295 -3.113222 42 1 0 -3.605933 2.119099 2.213747 43 1 0 3.099172 -1.311036 3.219134 44 1 0 -2.864416 4.390479 -1.198535 45 1 0 5.150989 -1.172790 2.196334 46 1 0 3.059647 0.093833 -1.333964 47 1 0 7.278034 -0.440874 1.211364 48 1 0 5.205182 0.821548 -2.340877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447073 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602023 4.266568 6.291966 0.000000 5 N 5.072382 3.497847 6.084811 2.958299 0.000000 6 N 2.560200 5.326000 8.704467 3.095227 4.806160 7 N 5.961593 4.635446 6.401098 2.826703 1.353329 8 N 7.156731 4.700224 5.976148 4.774621 2.188342 9 N 9.349088 12.808727 15.744660 9.482309 11.046557 10 C 3.851474 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113086 6.371221 2.391855 3.829769 12 C 3.662300 2.937442 6.370069 2.406595 1.449333 13 C 5.013315 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126951 6.400775 2.820486 5.019162 15 C 1.745602 4.153153 7.837112 3.015600 4.309853 16 C 5.232674 1.352736 3.588040 3.734034 3.365401 17 C 6.249054 3.613902 3.610313 2.745546 3.617932 18 C 2.534772 6.245372 9.960896 4.363459 5.650369 19 C 6.540178 2.333433 2.343548 4.864214 4.392521 20 C 7.397002 4.108330 2.353686 4.133334 4.590843 21 C 5.939766 3.563756 5.814004 4.190269 1.340830 22 C 1.715963 6.004407 10.143909 5.112455 5.863355 23 C 7.495020 3.587925 1.340626 4.989309 4.891363 24 C 3.982237 7.619202 11.113438 5.147766 6.598894 25 C 7.097401 5.177603 6.301222 4.034965 2.088925 26 C 4.707195 8.721712 12.420622 6.529534 7.780718 27 C 4.968485 8.016258 11.036024 4.832380 6.599841 28 C 6.081089 9.988957 13.518805 7.444097 8.784942 29 C 6.286967 9.376781 12.252583 6.003416 7.754238 30 C 6.760404 10.283999 13.443597 7.219267 8.774054 31 C 8.191663 11.676532 14.704058 8.447236 10.011576 32 H 2.776257 2.367997 6.076462 3.303956 4.076456 33 H 3.337219 3.902752 7.419958 2.566501 2.075226 34 H 3.340721 2.314406 6.389771 3.352057 2.059550 35 H 4.386979 4.975544 6.949691 2.530017 5.200090 36 H 4.788845 3.939987 5.470885 3.111017 5.151856 37 H 3.828935 4.642531 7.093878 3.847499 5.928563 38 H 5.213359 4.583196 6.353560 0.972417 2.490307 39 H 6.455401 4.491477 4.493675 2.327222 3.854540 40 H 6.946829 2.570650 2.607926 5.835831 5.080848 41 H 8.349684 5.191227 2.597194 4.752422 5.398389 42 H 5.817846 3.137373 5.825345 4.845626 2.128278 43 H 2.453020 6.812870 11.102317 6.152048 6.678603 44 H 8.044382 6.180011 6.756028 4.636194 3.129739 45 H 4.441314 8.713325 12.665437 7.041070 8.074407 46 H 4.896161 7.381641 10.107012 3.877570 5.882273 47 H 6.782586 10.856063 14.515833 8.491306 9.721695 48 H 7.107838 9.839751 12.362706 6.143033 8.015084 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975940 2.255094 0.000000 9 N 7.611704 10.687335 12.755758 0.000000 10 C 3.201418 2.981320 4.423672 10.328563 0.000000 11 C 2.490732 4.472019 5.863867 10.043899 1.558510 12 C 3.545002 2.429677 3.603195 10.341689 1.548958 13 C 4.650870 3.361911 4.202159 11.775647 1.536026 14 C 3.033652 5.406666 6.925840 10.124815 2.553498 15 C 1.296961 4.929695 6.485444 8.868650 2.546496 16 C 5.508613 4.201111 4.381881 12.881056 2.574649 17 C 5.474173 3.649789 4.515850 12.163739 2.547977 18 C 1.379111 6.024214 7.797123 6.865034 4.409207 19 C 6.841476 5.096203 4.853255 14.179856 3.864428 20 C 6.813719 4.639372 4.973800 13.520317 3.842252 21 C 6.043869 2.199906 1.323091 12.288218 3.533517 22 C 2.313861 6.500641 7.980011 7.767284 4.790538 23 C 7.379798 5.254220 5.111418 14.446210 4.328699 24 C 2.457585 6.733452 8.662279 5.389546 5.512621 25 C 6.438318 1.321959 1.355227 11.791874 4.084920 26 C 3.735701 7.968313 9.812788 4.831762 6.815844 27 C 2.839494 6.454692 8.557874 4.833001 5.541334 28 C 4.873158 8.813162 10.737620 3.509159 7.908018 29 C 4.222186 7.466664 9.599755 3.510362 6.834926 30 C 5.068685 8.590578 10.641508 2.595248 7.917388 31 C 6.469992 9.720563 11.787168 1.159870 9.238580 32 H 3.327666 4.962014 5.977799 10.939022 2.141144 33 H 2.956144 2.719297 4.199479 9.354093 2.163952 34 H 3.981899 3.304716 3.917247 10.983755 2.197569 35 H 2.805746 5.332639 7.109201 9.341751 2.828502 36 H 4.067411 5.511455 6.830739 11.087151 2.770796 37 H 3.275181 6.411637 7.883464 10.193521 3.500324 38 H 3.766406 1.995262 4.085613 9.642698 1.934789 39 H 5.244088 3.549111 4.836485 11.459460 2.711753 40 H 7.577366 5.917044 5.377188 15.022879 4.726189 41 H 7.553299 5.225396 5.579010 13.927122 4.711021 42 H 6.368424 3.227688 2.152230 12.883768 3.923950 43 H 3.356289 7.348481 8.726836 7.732316 5.806780 44 H 7.160905 2.101082 2.149990 11.991555 4.924089 45 H 4.091022 8.426147 10.123643 5.633804 7.124218 46 H 2.469219 5.640163 7.810172 5.651284 4.737379 47 H 5.836287 9.794286 11.659093 3.490958 8.896537 48 H 4.854564 7.550591 9.738428 3.492778 7.147308 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869877 2.494857 0.000000 16 C 3.169237 3.087474 1.393743 3.845168 4.491901 17 C 3.563908 3.640743 1.394828 3.624658 4.910494 18 C 3.672390 4.405044 5.888329 4.292728 2.217553 19 C 4.449007 4.387777 2.448857 4.867457 5.831147 20 C 4.741689 4.800296 2.438388 4.687046 6.166244 21 C 4.828882 2.528658 3.455459 6.032666 5.411102 22 C 3.915542 4.546469 6.180024 4.770699 2.436423 23 C 5.074823 5.075014 2.792775 5.196202 6.528080 24 C 4.939854 5.514892 7.018400 5.351126 3.585406 25 C 5.612362 3.474526 4.081990 6.530927 6.171123 26 C 6.159714 6.694651 8.324100 6.587933 4.722655 27 C 5.222587 5.699554 7.004531 5.437848 4.124352 28 C 7.352884 7.806941 9.420983 7.672607 5.972205 29 C 6.583857 6.969053 8.272501 6.705542 5.509120 30 C 7.536221 7.927402 9.399591 7.724832 6.301897 31 C 8.916897 9.250601 10.701083 9.038739 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622863 34 H 2.745297 1.089039 2.864447 4.224427 3.066532 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423016 2.715574 3.777947 3.753985 39 H 3.749005 3.882318 2.129819 3.624623 4.935214 40 H 5.163148 5.067390 3.424257 5.650335 6.474472 41 H 5.621927 5.709013 3.422469 5.387528 7.021652 42 H 4.986076 2.864565 3.751039 6.271503 5.564689 43 H 4.950588 5.417264 7.179488 5.814165 3.496140 44 H 6.467931 4.457618 4.880124 7.254464 7.021475 45 H 6.339210 6.913880 8.605725 6.862344 4.846747 46 H 4.577642 5.051828 6.142409 4.720973 3.722648 47 H 8.289028 8.733326 10.412797 8.629378 6.866492 48 H 7.050410 7.368220 8.507824 7.059100 6.142037 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628684 6.794997 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505462 4.151542 6.832455 4.226512 4.784611 22 C 6.653273 7.278615 1.367481 8.008331 8.548313 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897811 7.767528 1.475717 9.251505 9.140422 25 C 4.677908 4.178468 7.308246 5.290149 4.840815 26 C 9.121714 9.132128 2.510231 10.487126 10.499421 27 C 8.069273 7.525566 2.483457 9.376089 8.903927 28 C 10.310134 10.120150 3.780602 11.668337 11.500413 29 C 9.387525 8.690672 3.763105 10.676184 10.057467 30 C 10.430801 9.924650 4.269822 11.755866 11.302146 31 C 11.778256 11.143851 5.705176 13.088341 12.510932 32 H 2.753046 3.846052 4.310334 3.981416 4.815998 33 H 4.137737 4.473028 3.612489 5.461308 5.725209 34 H 2.924303 4.162975 4.688568 4.204470 5.161134 35 H 4.570976 3.833103 4.107388 5.593195 4.990923 36 H 3.385753 3.000764 5.355822 4.171957 3.851596 37 H 4.564674 4.627191 4.322438 5.532261 5.581769 38 H 3.997829 2.877101 4.909814 5.046629 4.191059 39 H 3.350239 1.082997 6.584813 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405911 4.636707 7.082452 4.054153 5.150429 43 H 7.570224 8.315712 2.212043 8.914956 9.572480 44 H 5.562481 4.717729 8.035623 6.057842 5.271268 45 H 9.260539 9.533790 2.740516 10.626431 10.873823 46 H 7.291225 6.553971 2.671807 8.555949 7.924042 47 H 11.250134 11.155541 4.655327 12.615962 12.533510 48 H 9.712353 8.761016 4.630357 10.947219 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881873 0.000000 23 C 4.794162 8.841907 0.000000 24 C 7.834521 2.538387 9.781429 0.000000 25 C 2.090524 7.713331 5.337662 8.010235 0.000000 26 C 8.959491 3.032856 11.088844 1.400356 9.212452 27 C 7.902217 3.763373 9.718289 1.400137 7.715988 28 C 9.988487 4.412960 12.186725 2.421563 10.029676 29 C 9.048635 4.946557 10.948256 2.421653 8.669442 30 C 10.029752 5.209000 12.124604 2.794299 9.784518 31 C 11.260979 6.620432 13.396129 4.229676 10.864024 32 H 4.832243 4.221902 4.843606 5.693701 5.970239 33 H 3.240220 3.838537 6.111541 4.607163 3.883934 34 H 2.645196 4.510082 5.149836 5.945730 4.135850 35 H 6.341667 4.878604 5.739966 4.914655 6.512264 36 H 6.020833 5.792185 4.341069 6.411265 6.495008 37 H 6.910529 4.658442 5.957323 5.393463 7.551778 38 H 3.706807 5.654388 5.090489 5.583106 3.187850 39 H 4.603500 7.258899 3.369686 7.386744 4.193928 40 H 4.714024 8.513585 2.161183 9.971240 6.017737 41 H 5.591642 9.418315 2.143918 9.810259 5.318383 42 H 1.080340 6.927791 4.875612 8.203952 3.149902 43 H 7.620441 1.079855 9.811899 2.943069 8.517477 44 H 3.134654 8.551712 5.900652 8.601824 1.080361 45 H 9.176108 2.745997 11.343090 2.161946 9.653849 46 H 7.212958 4.024205 8.803132 2.146125 6.908014 47 H 10.888746 5.076791 13.182737 3.404427 10.992091 48 H 9.315928 5.884830 11.089146 3.404744 8.698550 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804713 6.146842 8.074013 7.525284 8.390099 33 H 5.748058 4.815080 6.820941 6.052711 6.952419 34 H 7.012000 6.349788 8.218293 7.659208 8.504258 35 H 6.209194 4.755805 7.159630 5.936184 7.043502 36 H 7.668934 6.417756 8.736832 7.655973 8.732616 37 H 6.493937 5.651868 7.607664 6.898511 7.785586 38 H 6.942340 5.169748 7.782324 6.244763 7.480582 39 H 8.779720 6.966946 9.660038 8.039439 9.332349 40 H 11.148915 10.203339 12.378841 11.530661 12.554992 41 H 11.191969 9.446556 12.120305 10.521561 11.816800 42 H 9.260675 8.437918 10.372098 9.642176 10.546245 43 H 2.930854 4.299485 4.259551 5.300450 5.284328 44 H 9.807595 8.157182 10.517449 8.991367 10.145453 45 H 1.084345 3.401881 2.131997 3.872435 3.385285 46 H 3.391877 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266320 3.314919 0.000000 34 H 9.868293 2.595271 1.778606 0.000000 35 H 8.292810 3.058508 4.276903 4.727828 0.000000 36 H 10.020018 2.493837 4.742108 4.532871 1.776046 37 H 9.104497 2.475473 4.896663 4.856703 1.774496 38 H 8.646933 4.034885 2.568281 3.478300 3.477091 39 H 10.482644 4.300054 4.508520 4.619380 3.513597 40 H 13.914148 4.513240 6.141341 4.679416 6.470440 41 H 12.962093 5.791037 6.572841 6.161509 5.545213 42 H 11.825858 4.755018 3.634094 2.541516 6.740121 43 H 6.624522 5.157612 4.669491 5.284447 5.936724 44 H 11.129617 6.907432 4.773923 5.187480 7.119736 45 H 4.583948 6.830195 6.005038 7.066040 6.642563 46 H 4.598456 5.585180 4.269334 5.814659 3.952102 47 H 2.675067 8.948881 7.736460 9.076914 8.160401 48 H 2.675714 8.056719 6.502888 8.162357 6.180711 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139676 4.681536 2.399555 0.000000 40 H 4.982738 6.188882 6.023453 4.948185 0.000000 41 H 4.513163 6.280408 4.739072 2.495002 4.297512 42 H 6.247164 7.042443 4.523541 5.259591 4.309756 43 H 6.831120 5.625397 6.642789 8.316911 9.352783 44 H 7.182427 8.308153 3.712042 4.569614 6.816129 45 H 7.950408 6.657842 7.495604 9.291907 11.200519 46 H 5.623755 5.094701 4.210752 5.939499 9.435449 47 H 9.705782 8.494699 8.828900 10.721139 13.289278 48 H 7.925002 7.345107 6.299387 8.004446 11.858940 41 42 43 44 45 41 H 0.000000 42 H 6.047913 0.000000 43 H 10.461520 7.598359 0.000000 44 H 5.549830 4.165655 9.358817 0.000000 45 H 11.635810 9.355240 2.296777 10.330625 0.000000 46 H 8.422869 7.817795 4.765073 7.319428 4.294304 47 H 13.173601 11.225818 4.717120 11.489947 2.455644 48 H 10.456944 10.003199 6.316401 8.897226 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627752 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189053427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767723685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3014 2439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000419 -0.000002978 -0.000001969 2 9 0.000000311 -0.000002064 -0.000000414 3 9 -0.000000276 0.000001658 0.000000233 4 8 -0.000000219 0.000001488 0.000000488 5 7 0.000000090 -0.000000714 0.000002727 6 7 0.000000097 -0.000000375 -0.000001373 7 7 0.000000048 0.000000518 0.000003634 8 7 0.000000076 -0.000000678 0.000004802 9 7 -0.000000406 0.000001645 -0.000000225 10 6 -0.000000035 0.000000152 0.000000125 11 6 0.000000044 -0.000000348 -0.000001558 12 6 0.000000161 -0.000001122 0.000001256 13 6 -0.000000094 0.000000534 0.000000137 14 6 -0.000000194 0.000001002 -0.000002678 15 6 0.000000127 -0.000001054 -0.000001565 16 6 0.000000121 -0.000000528 -0.000000107 17 6 -0.000000325 0.000002102 0.000000438 18 6 0.000000198 -0.000001279 -0.000001498 19 6 0.000000002 -0.000000269 -0.000000112 20 6 -0.000000376 0.000002497 0.000000466 21 6 0.000000317 -0.000001618 0.000003563 22 6 0.000000413 -0.000002744 -0.000001840 23 6 -0.000000166 0.000001298 0.000000225 24 6 0.000000096 -0.000000648 -0.000001242 25 6 0.000000067 0.000000477 0.000004728 26 6 0.000000106 -0.000001460 -0.000001654 27 6 -0.000000166 0.000000774 -0.000000530 28 6 0.000000091 -0.000001000 -0.000001143 29 6 -0.000000465 0.000001451 -0.000000490 30 6 -0.000000302 0.000000504 -0.000000642 31 6 0.000000358 0.000001466 -0.000000739 32 1 0.000000167 -0.000001224 -0.000001903 33 1 0.000000212 -0.000001285 0.000001388 34 1 0.000000358 -0.000002241 0.000000904 35 1 -0.000000323 0.000001882 -0.000002352 36 1 -0.000000268 0.000001500 -0.000002673 37 1 -0.000000141 0.000000608 -0.000003844 38 1 -0.000000185 0.000001530 0.000001659 39 1 -0.000000453 0.000002947 0.000000627 40 1 0.000000171 -0.000001108 -0.000000285 41 1 -0.000000552 0.000003632 0.000000701 42 1 0.000000394 -0.000002499 0.000003146 43 1 0.000000546 -0.000003750 -0.000001944 44 1 -0.000000143 0.000001393 0.000005623 45 1 0.000000389 -0.000002610 -0.000002165 46 1 -0.000000204 0.000001474 -0.000000321 47 1 0.000000269 -0.000001531 -0.000001696 48 1 -0.000000358 0.000002595 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000081 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= 1.05D-11 DEPred=-1.52D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.38314267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 0.00000 0.00000 -0.00000 -0.00000 2.15873 A42 2.13253 -0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A52 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A53 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14130 0.00000 0.00000 0.00000 0.00000 2.14131 A56 2.21391 -0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84004 -0.00000 0.00000 0.00003 0.00003 -2.84001 D6 -0.75447 0.00000 0.00000 0.00003 0.00003 -0.75444 D7 1.35949 0.00000 0.00000 0.00002 0.00002 1.35951 D8 3.03700 -0.00000 0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00001 -0.00001 -1.02913 D11 1.05639 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0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 -0.00001 -0.00001 -0.91640 D31 1.25402 -0.00000 0.00000 -0.00001 -0.00001 1.25401 D32 -2.98333 -0.00000 0.00000 -0.00001 -0.00001 -2.98334 D33 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D34 -0.81662 -0.00000 0.00000 -0.00001 -0.00001 -0.81663 D35 1.22922 -0.00000 0.00000 -0.00001 -0.00001 1.22921 D36 1.17953 -0.00000 0.00000 -0.00001 -0.00001 1.17952 D37 -2.93324 -0.00000 0.00000 -0.00001 -0.00001 -2.93325 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88741 D39 1.23226 -0.00000 0.00000 -0.00001 -0.00001 1.23225 D40 -0.85180 -0.00000 0.00000 -0.00001 -0.00001 -0.85181 D41 -2.95877 -0.00000 0.00000 -0.00001 -0.00001 -2.95878 D42 -2.99638 0.00000 0.00000 -0.00001 -0.00001 -2.99639 D43 1.20275 0.00000 0.00000 -0.00001 -0.00001 1.20273 D44 -0.90422 0.00000 0.00000 -0.00001 -0.00001 -0.90424 D45 -0.88652 -0.00000 0.00000 -0.00001 -0.00001 -0.88653 D46 -2.97058 -0.00000 0.00000 -0.00001 -0.00001 -2.97059 D47 1.20564 -0.00000 0.00000 -0.00001 -0.00001 1.20562 D48 -3.06736 -0.00000 0.00000 -0.00002 -0.00002 -3.06738 D49 0.06873 -0.00000 0.00000 -0.00003 -0.00003 0.06870 D50 1.15333 -0.00000 0.00000 -0.00003 -0.00003 1.15331 D51 -1.99377 -0.00000 0.00000 -0.00003 -0.00003 -1.99380 D52 -0.96529 -0.00000 0.00000 -0.00002 -0.00002 -0.96532 D53 2.17079 -0.00000 0.00000 -0.00003 -0.00003 2.17076 D54 1.11844 0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98365 0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 0.00000 -0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 0.00000 -0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 0.00000 -0.00000 -0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 D64 -1.22047 -0.00000 0.00000 -0.00001 -0.00001 -1.22049 D65 -2.17191 -0.00000 0.00000 -0.00001 -0.00001 -2.17192 D66 0.96043 -0.00000 0.00000 -0.00001 -0.00001 0.96042 D67 -0.10450 -0.00000 0.00000 -0.00001 -0.00001 -0.10451 D68 3.02784 -0.00000 0.00000 -0.00001 -0.00001 3.02783 D69 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D70 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13369 D74 0.01549 -0.00000 0.00000 0.00000 0.00000 0.01549 D75 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12317 -0.00000 0.00000 0.00000 0.00000 -3.12317 D87 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92762 0.00000 0.00000 0.00003 0.00003 -2.92759 D90 0.21565 0.00000 0.00000 0.00003 0.00003 0.21568 D91 0.22890 0.00000 0.00000 0.00003 0.00003 0.22893 D92 -2.91102 -0.00000 0.00000 0.00003 0.00003 -2.91099 D93 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D102 0.02467 -0.00000 0.00000 0.00000 0.00000 0.02467 D103 0.00955 -0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 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 0.000031 0.000004 NO Predicted change in Energy=-3.530307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707071 2.595531 2 9 0 -3.549907 -0.986325 1.770182 3 9 0 -6.992724 -0.953927 -1.394713 4 8 0 -0.814902 0.232509 -1.269193 5 7 0 -2.113635 2.018082 0.699694 6 7 0 1.554240 -1.055073 0.250583 7 7 0 -1.845309 2.724902 -0.422761 8 7 0 -3.653287 3.571430 0.626074 9 7 0 8.627971 0.998931 -1.668126 10 6 0 -1.513036 -0.224049 -0.137154 11 6 0 -0.879495 -1.583693 0.285866 12 6 0 -1.361817 0.816090 1.000613 13 6 0 -2.998515 -0.432734 -0.467577 14 6 0 -0.817875 -2.562536 -0.891194 15 6 0 0.487913 -1.412373 0.896642 16 6 0 -3.943215 -0.798756 0.489549 17 6 0 -3.470734 -0.253346 -1.767721 18 6 0 2.656788 -0.986601 1.076202 19 6 0 -5.286715 -0.979918 0.211859 20 6 0 -4.810248 -0.424909 -2.099538 21 6 0 -3.197547 2.528911 1.301371 22 6 0 2.414574 -1.304147 2.384063 23 6 0 -5.696300 -0.785246 -1.097877 24 6 0 3.951408 -0.574432 0.500167 25 6 0 -2.795534 3.643948 -0.420654 26 6 0 5.149801 -0.724796 1.208857 27 6 0 3.986550 -0.017684 -0.784037 28 6 0 6.354438 -0.319830 0.656982 29 6 0 5.185980 0.388767 -1.347124 30 6 0 6.375627 0.240305 -0.625654 31 6 0 7.621275 0.659644 -1.202565 32 1 0 -1.532476 -2.000845 1.057468 33 1 0 -0.306893 1.078888 1.099887 34 1 0 -1.726941 0.428179 1.950464 35 1 0 -0.157108 -2.177629 -1.668625 36 1 0 -1.813172 -2.713635 -1.315791 37 1 0 -0.436455 -3.528685 -0.552628 38 1 0 -1.008373 1.180281 -1.368652 39 1 0 -2.756866 0.021823 -2.534244 40 1 0 -5.984094 -1.260673 0.990629 41 1 0 -5.164513 -0.283245 -3.113214 42 1 0 -3.605992 2.119096 2.213708 43 1 0 3.099178 -1.310993 3.219142 44 1 0 -2.864391 4.390487 -1.198548 45 1 0 5.151000 -1.172831 2.196312 46 1 0 3.059647 0.093884 -1.333945 47 1 0 7.278050 -0.440938 1.211333 48 1 0 5.205185 0.821577 -2.340868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447063 0.000000 3 F 8.751841 4.676601 0.000000 4 O 4.602013 4.266569 6.291969 0.000000 5 N 5.072377 3.497897 6.084808 2.958293 0.000000 6 N 2.560200 5.325995 8.704471 3.095225 4.806172 7 N 5.961573 4.635500 6.401121 2.826696 1.353329 8 N 7.156734 4.700298 5.976142 4.774606 2.188342 9 N 9.349089 12.808744 15.744667 9.482320 11.046599 10 C 3.851470 2.892722 5.669318 1.406182 2.467425 11 C 2.835114 3.113060 6.371226 2.391855 3.829770 12 C 3.662295 2.937461 6.370060 2.406596 1.449334 13 C 5.013317 2.370245 4.133392 2.419360 2.855177 14 C 3.921595 4.126907 6.400775 2.820491 5.019161 15 C 1.745602 4.153141 7.837117 3.015593 4.309856 16 C 5.232672 1.352736 3.588040 3.734036 3.365426 17 C 6.249063 3.613902 3.610313 2.745547 3.617906 18 C 2.534771 6.245372 9.960902 4.363455 5.650382 19 C 6.540180 2.333433 2.343549 4.864217 4.392541 20 C 7.397012 4.108330 2.353686 4.133336 4.590820 21 C 5.939776 3.563822 5.813983 4.190257 1.340830 22 C 1.715963 6.004406 10.143918 5.112446 5.863360 23 C 7.495027 3.587924 1.340627 4.989311 4.891360 24 C 3.982237 7.619207 11.113443 5.147766 6.598916 25 C 7.097389 5.177671 6.301242 4.034952 2.088925 26 C 4.707194 8.721720 12.420628 6.529537 7.780754 27 C 4.968484 8.016264 11.036029 4.832381 6.599853 28 C 6.081088 9.988968 13.518812 7.444103 8.784983 29 C 6.286967 9.376790 12.252588 6.003421 7.754258 30 C 6.760404 10.284011 13.443603 7.219274 8.774088 31 C 8.191663 11.676547 14.704065 8.447246 10.011615 32 H 2.776256 2.367961 6.076474 3.303957 4.076459 33 H 3.337196 3.902760 7.419953 2.566509 2.075225 34 H 3.340735 2.314417 6.389749 3.352058 2.059551 35 H 4.386983 4.975508 6.949685 2.530021 5.200089 36 H 4.788848 3.939934 5.470883 3.111025 5.151854 37 H 3.828941 4.642480 7.093882 3.847502 5.928564 38 H 5.213334 4.583215 6.353580 0.972417 2.490295 39 H 6.455411 4.491477 4.493675 2.327223 3.854497 40 H 6.946827 2.570649 2.607927 5.835832 5.080879 41 H 8.349698 5.191226 2.597194 4.752424 5.398354 42 H 5.817872 3.137436 5.825301 4.845616 2.128279 43 H 2.453021 6.812873 11.102327 6.152039 6.678607 44 H 8.044364 6.180081 6.756063 4.636181 3.129738 45 H 4.441313 8.713332 12.665442 7.041072 8.074448 46 H 4.896160 7.381644 10.107015 3.877568 5.882268 47 H 6.782586 10.856077 14.515840 8.491313 9.721744 48 H 7.107838 9.839760 12.362711 6.143040 8.015097 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975949 2.255094 0.000000 9 N 7.611705 10.687353 12.755799 0.000000 10 C 3.201424 2.981323 4.423670 10.328580 0.000000 11 C 2.490733 4.472018 5.863869 10.043901 1.558510 12 C 3.545022 2.429676 3.603195 10.341734 1.548957 13 C 4.650874 3.361928 4.202158 11.775660 1.536027 14 C 3.033649 5.406667 6.925836 10.124805 2.553497 15 C 1.296961 4.929685 6.485448 8.868651 2.546496 16 C 5.508612 4.201152 4.381920 12.881069 2.574648 17 C 5.474183 3.649779 4.515805 12.163749 2.547978 18 C 1.379111 6.024203 7.797135 6.865035 4.409211 19 C 6.841477 5.096244 4.853290 14.179868 3.864428 20 C 6.813727 4.639370 4.973756 13.520325 3.842253 21 C 6.043887 2.199907 1.323092 12.288272 3.533513 22 C 2.313861 6.500624 7.980020 7.767284 4.790539 23 C 7.379802 5.254242 5.111413 14.446218 4.328699 24 C 2.457585 6.733449 8.662299 5.389546 5.512630 25 C 6.438314 1.321959 1.355227 11.791894 4.084920 26 C 3.735697 7.968323 9.812827 4.831763 6.815855 27 C 2.839498 6.454679 8.557877 4.833002 5.541343 28 C 4.873156 8.813178 10.737664 3.509160 7.908032 29 C 4.222188 7.466659 9.599765 3.510363 6.834938 30 C 5.068686 8.590587 10.641539 2.595248 7.917402 31 C 6.469994 9.720577 11.787204 1.159870 9.238596 32 H 3.327666 4.962018 5.977808 10.939022 2.141145 33 H 2.956166 2.719291 4.199478 9.354148 2.163953 34 H 3.981931 3.304716 3.917250 10.983813 2.197568 35 H 2.805745 5.332637 7.109191 9.341743 2.828501 36 H 4.067409 5.511463 6.830732 11.087144 2.770795 37 H 3.275175 6.411637 7.883463 10.193501 3.500324 38 H 3.766392 1.995251 4.085596 9.642702 1.934791 39 H 5.244101 3.549075 4.836413 11.459468 2.711754 40 H 7.577362 5.917096 5.377247 15.022891 4.726188 41 H 7.553310 5.225380 5.578943 13.927127 4.711022 42 H 6.368454 3.227689 2.152229 12.883837 3.923945 43 H 3.356289 7.348461 8.726847 7.732314 5.806780 44 H 7.160894 2.101082 2.149990 11.991561 4.924090 45 H 4.091016 8.426162 10.123692 5.633805 7.124227 46 H 2.469227 5.640134 7.810153 5.651285 4.737385 47 H 5.836283 9.794309 11.659149 3.490959 8.896552 48 H 4.854568 7.550580 9.738428 3.492778 7.147320 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526386 2.528621 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897992 3.869879 2.494858 0.000000 16 C 3.169225 3.087479 1.393743 3.845142 4.491897 17 C 3.563925 3.640728 1.394828 3.624682 4.910505 18 C 3.672390 4.405064 5.888333 4.292726 2.217553 19 C 4.449000 4.387778 2.448857 4.867436 5.831146 20 C 4.741703 4.800281 2.438388 4.687066 6.166254 21 C 4.828884 2.528659 3.455449 6.032662 5.411112 22 C 3.915542 4.546479 6.180028 4.770700 2.436423 23 C 5.074827 5.075006 2.792774 5.196201 6.528084 24 C 4.939854 5.514921 7.018407 5.351122 3.585406 25 C 5.612362 3.474525 4.082003 6.530925 6.171116 26 C 6.159710 6.694689 8.324109 6.587918 4.722652 27 C 5.222592 5.699577 7.004537 5.437854 4.124355 28 C 7.352882 7.806983 9.420993 7.672591 5.972203 29 C 6.583862 6.969083 8.272510 6.705545 5.509122 30 C 7.536222 7.927441 9.399602 7.724824 6.301898 31 C 8.916899 9.250644 10.701095 9.038731 7.719118 32 H 1.093512 2.822672 2.633249 2.150217 2.110482 33 H 2.842506 1.091687 3.462192 4.181563 2.622862 34 H 2.745301 1.089040 2.864436 4.224428 3.066553 35 H 2.166711 4.187900 3.544117 1.090488 2.753591 36 H 2.171135 4.245987 2.706845 1.092579 3.447192 37 H 2.163874 4.705945 4.019489 1.092498 2.726466 38 H 3.223910 2.423009 2.715588 3.777954 3.753969 39 H 3.749030 3.882298 2.129819 3.624667 4.935229 40 H 5.163135 5.067395 3.424256 5.650303 6.474467 41 H 5.621947 5.708994 3.422469 5.387560 7.021666 42 H 4.986082 2.864568 3.751021 6.271498 5.564710 43 H 4.950588 5.417272 7.179492 5.814167 3.496140 44 H 6.467931 4.457617 4.880141 7.254462 7.021463 45 H 6.339202 6.913919 8.605733 6.862321 4.846742 46 H 4.577651 5.051840 6.142414 4.720992 3.722653 47 H 8.289024 8.733374 10.412809 8.629357 6.866489 48 H 7.050418 7.368245 8.507832 7.059110 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628686 6.795004 0.000000 19 C 1.383808 2.782882 7.990392 0.000000 20 C 2.755881 1.390624 8.133723 2.424378 0.000000 21 C 3.505487 4.151495 6.832478 4.226527 4.784562 22 C 6.653276 7.278623 1.367481 8.008336 8.548321 23 C 2.365040 2.384272 8.633727 1.386026 1.385010 24 C 7.897816 7.767535 1.475717 9.251510 9.140429 25 C 4.677955 4.178443 7.308240 5.290198 4.840798 26 C 9.121722 9.132136 2.510230 10.487133 10.499428 27 C 8.069279 7.525573 2.483457 9.376094 8.903933 28 C 10.310143 10.120159 3.780602 11.668346 11.500420 29 C 9.387532 8.690679 3.763105 10.676191 10.057473 30 C 10.430811 9.924658 4.269822 11.755875 11.302153 31 C 11.778268 11.143860 5.705177 13.088352 12.510939 32 H 2.753037 3.846074 4.310333 3.981413 4.816020 33 H 4.137739 4.473020 3.612508 5.461309 5.725201 34 H 2.924296 4.162955 4.688605 4.204458 5.161110 35 H 4.570953 3.833119 4.107388 5.593174 4.990934 36 H 3.385719 3.000795 5.355821 4.171928 3.851621 37 H 4.564648 4.627218 4.322433 5.532239 5.581794 38 H 3.997849 2.877111 4.909795 5.046651 4.191073 39 H 3.350239 1.082997 6.584822 3.865838 2.145908 40 H 2.151660 3.865254 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900487 3.399470 1.083103 42 H 3.405922 4.636654 7.082492 4.054148 5.150367 43 H 7.570229 8.315719 2.212043 8.914963 9.572488 44 H 5.562533 4.717712 8.035607 6.057900 5.271261 45 H 9.260546 9.533798 2.740515 10.626436 10.873830 46 H 7.291228 6.553976 2.671807 8.555952 7.924047 47 H 11.250146 11.155550 4.655327 12.615972 12.533518 48 H 9.712361 8.761023 4.630357 10.947226 10.095587 21 22 23 24 25 21 C 0.000000 22 C 6.881894 0.000000 23 C 4.794142 8.841914 0.000000 24 C 7.834553 2.538387 9.781434 0.000000 25 C 2.090525 7.713320 5.337681 8.010235 0.000000 26 C 8.959542 3.032857 11.088850 1.400356 9.212469 27 C 7.902235 3.763370 9.718293 1.400137 7.715974 28 C 9.988543 4.412961 12.186732 2.421563 10.029697 29 C 9.048661 4.946555 10.948262 2.421653 8.669435 30 C 10.029796 5.208999 12.124611 2.794299 9.784529 31 C 11.261029 6.620432 13.396137 4.229677 10.864040 32 H 4.832249 4.221901 4.843617 5.693700 5.970247 33 H 3.240222 3.838535 6.111536 4.607197 3.883930 34 H 2.645199 4.510112 5.149815 5.945775 4.135851 35 H 6.341660 4.878606 5.739959 4.914652 6.512256 36 H 6.020823 5.792186 4.341065 6.411262 6.495011 37 H 6.910529 4.658442 5.957325 5.393452 7.551777 38 H 3.706791 5.654363 5.090509 5.583093 3.187836 39 H 4.603437 7.258907 3.369686 7.386752 4.193870 40 H 4.714059 8.513588 2.161184 9.971243 6.017803 41 H 5.591577 9.418326 2.143918 9.810267 5.318345 42 H 1.080340 6.927831 4.875571 8.204000 3.149902 43 H 7.620463 1.079855 9.811907 2.943067 8.517464 44 H 3.134654 8.551692 5.900684 8.601812 1.080361 45 H 9.176167 2.746001 11.343096 2.161946 9.653873 46 H 7.212955 4.024201 8.803136 2.146125 6.907981 47 H 10.888812 5.076792 13.182744 3.404427 10.992123 48 H 9.315943 5.884827 11.089152 3.404744 8.698535 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720191 3.720910 2.454009 2.454575 1.435378 32 H 6.804707 6.146845 8.074008 7.525287 8.390098 33 H 5.748101 4.815111 6.820991 6.052750 6.952467 34 H 7.012055 6.349824 8.218352 7.659250 8.504310 35 H 6.209180 4.755813 7.159616 5.936189 7.043496 36 H 7.668919 6.417763 8.736818 7.655978 8.732611 37 H 6.493911 5.651871 7.607637 6.898509 7.785569 38 H 6.942332 5.169734 7.782320 6.244755 7.480579 39 H 8.779728 6.966953 9.660047 8.039446 9.332357 40 H 11.148920 10.203343 12.378849 11.530668 12.555000 41 H 11.191977 9.446562 12.120312 10.521567 11.816806 42 H 9.260744 8.437950 10.372171 9.642216 10.546306 43 H 2.930858 4.299479 4.259553 5.300444 5.284326 44 H 9.807599 8.157155 10.517456 8.991346 10.145450 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266372 3.314906 0.000000 34 H 9.868350 2.595267 1.778606 0.000000 35 H 8.292803 3.058508 4.276914 4.727834 0.000000 36 H 10.020012 2.493836 4.742110 4.532863 1.776047 37 H 9.104479 2.475473 4.896664 4.856706 1.774496 38 H 8.646935 4.034885 2.568275 3.478294 3.477096 39 H 10.482652 4.300082 4.508509 4.619359 3.513634 40 H 13.914159 4.513228 6.141343 4.679408 6.470410 41 H 12.962099 5.791065 6.572830 6.161482 5.545235 42 H 11.825924 4.755026 3.634100 2.541522 6.740116 43 H 6.624520 5.157611 4.669486 5.284477 5.936727 44 H 11.129618 6.907440 4.773917 5.187481 7.119726 45 H 4.583950 6.830184 6.005080 7.066098 6.642543 46 H 4.598456 5.585189 4.269352 5.814682 3.952125 47 H 2.675068 8.948874 7.736514 9.076978 8.160382 48 H 2.675715 8.056725 6.502924 8.162393 6.180723 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976566 4.813247 0.000000 39 H 3.139732 4.681583 2.399554 0.000000 40 H 4.982696 6.188847 6.023476 4.948185 0.000000 41 H 4.513204 6.280447 4.739083 2.495003 4.297512 42 H 6.247148 7.042444 4.523527 5.259526 4.309772 43 H 6.831121 5.625398 6.642762 8.316917 9.352788 44 H 7.182434 8.308151 3.712029 4.569559 6.816206 45 H 7.950386 6.657805 7.495597 9.291916 11.200523 46 H 5.623776 5.094722 4.210730 5.939506 9.435450 47 H 9.705762 8.494664 8.828900 10.721148 13.289287 48 H 7.925014 7.345113 6.299379 8.004452 11.858947 41 42 43 44 45 41 H 0.000000 42 H 6.047837 0.000000 43 H 10.461530 7.598403 0.000000 44 H 5.549801 4.165655 9.358794 0.000000 45 H 11.635817 9.355319 2.296789 10.330637 0.000000 46 H 8.422875 7.817805 4.765066 7.319382 4.294304 47 H 13.173608 11.225903 4.717124 11.489965 2.455645 48 H 10.456949 10.003228 6.316394 8.897194 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4178429843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3757100478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000004 -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 3.89D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3393 3193. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3176 2861. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000548 -0.000002985 -0.000001904 2 9 0.000000303 -0.000001981 -0.000000346 3 9 0.000000016 0.000001662 0.000000336 4 8 -0.000000218 0.000001245 0.000000755 5 7 0.000000386 -0.000001071 0.000002726 6 7 0.000000068 -0.000000276 -0.000001514 7 7 -0.000000229 0.000000506 0.000003772 8 7 0.000000167 -0.000000812 0.000004904 9 7 -0.000000166 0.000001846 -0.000000299 10 6 -0.000000054 0.000000158 -0.000000150 11 6 -0.000000084 -0.000000352 -0.000001612 12 6 0.000000244 -0.000001049 0.000001545 13 6 0.000000026 0.000000624 -0.000000024 14 6 -0.000000162 0.000001050 -0.000002692 15 6 0.000000128 -0.000001099 -0.000001568 16 6 -0.000000226 -0.000000502 -0.000000199 17 6 -0.000000084 0.000001947 0.000000672 18 6 0.000000057 -0.000001423 -0.000001511 19 6 0.000000492 -0.000000157 0.000000253 20 6 -0.000000381 0.000002404 0.000000480 21 6 0.000000164 -0.000001222 0.000003520 22 6 0.000000345 -0.000002844 -0.000001760 23 6 -0.000000665 0.000001358 -0.000000092 24 6 0.000000128 -0.000000577 -0.000001208 25 6 -0.000000035 0.000000644 0.000004571 26 6 0.000000323 -0.000001597 -0.000001595 27 6 -0.000000035 0.000000913 -0.000000729 28 6 0.000000192 -0.000000754 -0.000001553 29 6 -0.000000092 0.000001414 -0.000000341 30 6 -0.000000048 0.000000660 -0.000000785 31 6 -0.000000657 0.000000988 -0.000000280 32 1 0.000000123 -0.000001143 -0.000001940 33 1 0.000000255 -0.000001311 0.000001434 34 1 0.000000349 -0.000002205 0.000000859 35 1 -0.000000301 0.000001894 -0.000002397 36 1 -0.000000231 0.000001506 -0.000002677 37 1 -0.000000138 0.000000624 -0.000003857 38 1 -0.000000376 0.000001511 0.000001541 39 1 -0.000000461 0.000002870 0.000000533 40 1 0.000000068 -0.000001042 -0.000000331 41 1 -0.000000535 0.000003588 0.000000641 42 1 0.000000535 -0.000002558 0.000003111 43 1 0.000000535 -0.000003733 -0.000001931 44 1 -0.000000138 0.000001396 0.000005630 45 1 0.000000364 -0.000002604 -0.000002134 46 1 -0.000000266 0.000001431 -0.000000341 47 1 0.000000172 -0.000001502 -0.000001678 48 1 -0.000000407 0.000002559 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001550 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 0.000000082 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= -6.82D-12 DEPred=-3.53D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.04792584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Quartic linear search produced a step of -0.44982. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89947 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 -0.00000 0.00000 -0.00000 2.00361 A46 2.07321 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A47 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 A48 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 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 0.000013 0.000004 NO Predicted change in Energy=-2.222228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707084 2.595527 2 9 0 -3.549911 -0.986286 1.770188 3 9 0 -6.992722 -0.953923 -1.394713 4 8 0 -0.814901 0.232507 -1.269198 5 7 0 -2.113629 2.018082 0.699696 6 7 0 1.554238 -1.055076 0.250581 7 7 0 -1.845316 2.724902 -0.422763 8 7 0 -3.653286 3.571426 0.626090 9 7 0 8.627966 0.998947 -1.668118 10 6 0 -1.513033 -0.224048 -0.137157 11 6 0 -0.879497 -1.583694 0.285862 12 6 0 -1.361807 0.816091 1.000609 13 6 0 -2.998513 -0.432730 -0.467578 14 6 0 -0.817877 -2.562536 -0.891199 15 6 0 0.487911 -1.412378 0.896639 16 6 0 -3.943216 -0.798733 0.489552 17 6 0 -3.470729 -0.253362 -1.767726 18 6 0 2.656786 -0.986609 1.076200 19 6 0 -5.286716 -0.979894 0.211863 20 6 0 -4.810243 -0.424926 -2.099542 21 6 0 -3.197536 2.528909 1.301383 22 6 0 2.414573 -1.304161 2.384060 23 6 0 -5.696298 -0.785242 -1.097878 24 6 0 3.951406 -0.574435 0.500167 25 6 0 -2.795543 3.643945 -0.420647 26 6 0 5.149799 -0.724794 1.208859 27 6 0 3.986548 -0.017688 -0.784038 28 6 0 6.354435 -0.319823 0.656985 29 6 0 5.185977 0.388767 -1.347123 30 6 0 6.375624 0.240311 -0.625650 31 6 0 7.621271 0.659654 -1.202560 32 1 0 -1.532480 -2.000844 1.057463 33 1 0 -0.306882 1.078889 1.099875 34 1 0 -1.726923 0.428180 1.950463 35 1 0 -0.157109 -2.177629 -1.668629 36 1 0 -1.813174 -2.713632 -1.315798 37 1 0 -0.436459 -3.528686 -0.552633 38 1 0 -1.008381 1.180276 -1.368664 39 1 0 -2.756858 0.021792 -2.534252 40 1 0 -5.984099 -1.260634 0.990635 41 1 0 -5.164505 -0.283277 -3.113222 42 1 0 -3.605971 2.119093 2.213724 43 1 0 3.099177 -1.311010 3.219139 44 1 0 -2.864409 4.390484 -1.198541 45 1 0 5.150998 -1.172827 2.196315 46 1 0 3.059645 0.093875 -1.333947 47 1 0 7.278046 -0.440926 1.211339 48 1 0 5.205182 0.821576 -2.340868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447072 0.000000 3 F 8.751838 4.676601 0.000000 4 O 4.602017 4.266568 6.291967 0.000000 5 N 5.072380 3.497869 6.084810 2.958296 0.000000 6 N 2.560200 5.326000 8.704467 3.095225 4.806168 7 N 5.961583 4.635471 6.401111 2.826701 1.353329 8 N 7.156734 4.700254 5.976141 4.774613 2.188342 9 N 9.349088 12.808738 15.744661 9.482315 11.046585 10 C 3.851472 2.892723 5.669317 1.406182 2.467425 11 C 2.835114 3.113074 6.371222 2.391855 3.829769 12 C 3.662298 2.937451 6.370065 2.406595 1.449334 13 C 5.013317 2.370245 4.133392 2.419359 2.855176 14 C 3.921593 4.126930 6.400771 2.820489 5.019161 15 C 1.745602 4.153149 7.837114 3.015596 4.309856 16 C 5.232675 1.352736 3.588040 3.734034 3.365412 17 C 6.249058 3.613902 3.610313 2.745546 3.617921 18 C 2.534771 6.245375 9.960898 4.363456 5.650379 19 C 6.540181 2.333433 2.343548 4.864215 4.392530 20 C 7.397007 4.108330 2.353686 4.133334 4.590833 21 C 5.939772 3.563782 5.813991 4.190262 1.340830 22 C 1.715963 6.004411 10.143914 5.112449 5.863360 23 C 7.495025 3.587925 1.340626 4.989309 4.891362 24 C 3.982237 7.619208 11.113439 5.147765 6.598909 25 C 7.097395 5.177632 6.301231 4.034959 2.088925 26 C 4.707194 8.721721 12.420624 6.529535 7.780745 27 C 4.968484 8.016262 11.036024 4.832379 6.599847 28 C 6.081088 9.988967 13.518807 7.444100 8.784972 29 C 6.286967 9.376787 12.252583 6.003417 7.754249 30 C 6.760403 10.284008 13.443598 7.219270 8.774077 31 C 8.191662 11.676543 14.704059 8.447241 10.011602 32 H 2.776258 2.367981 6.076467 3.303956 4.076457 33 H 3.337207 3.902756 7.419956 2.566505 2.075225 34 H 3.340729 2.314411 6.389762 3.352057 2.059550 35 H 4.386981 4.975527 6.949683 2.530018 5.200089 36 H 4.788847 3.939961 5.470879 3.111022 5.151855 37 H 3.828938 4.642508 7.093877 3.847500 5.928563 38 H 5.213347 4.583204 6.353568 0.972417 2.490302 39 H 6.455405 4.491477 4.493675 2.327222 3.854522 40 H 6.946832 2.570650 2.607926 5.835831 5.080862 41 H 8.349690 5.191227 2.597194 4.752422 5.398374 42 H 5.817860 3.137395 5.825319 4.845619 2.128279 43 H 2.453020 6.812876 11.102323 6.152042 6.678607 44 H 8.044373 6.180042 6.756045 4.636189 3.129739 45 H 4.441314 8.713334 12.665439 7.041071 8.074439 46 H 4.896160 7.381642 10.107010 3.877566 5.882265 47 H 6.782586 10.856076 14.515836 8.491311 9.721731 48 H 7.107838 9.839756 12.362705 6.143035 8.015089 6 7 8 9 10 6 N 0.000000 7 N 5.128215 0.000000 8 N 6.975947 2.255094 0.000000 9 N 7.611704 10.687351 12.755790 0.000000 10 C 3.201422 2.981323 4.423669 10.328573 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.545014 2.429676 3.603195 10.341716 1.548958 13 C 4.650872 3.361920 4.202155 11.775653 1.536026 14 C 3.033649 5.406668 6.925835 10.124807 2.553497 15 C 1.296961 4.929691 6.485446 8.868650 2.546496 16 C 5.508613 4.201131 4.381894 12.881063 2.574649 17 C 5.474176 3.649787 4.515826 12.163741 2.547977 18 C 1.379111 6.024211 7.797134 6.865034 4.409209 19 C 6.841476 5.096223 4.853266 14.179862 3.864428 20 C 6.813721 4.639374 4.973776 13.520318 3.842252 21 C 6.043880 2.199907 1.323091 12.288255 3.533513 22 C 2.313861 6.500635 7.980020 7.767284 4.790539 23 C 7.379799 5.254232 5.111411 14.446212 4.328699 24 C 2.457585 6.733455 8.662295 5.389546 5.512626 25 C 6.438318 1.321959 1.355227 11.791893 4.084920 26 C 3.735698 7.968326 9.812820 4.831762 6.815852 27 C 2.839496 6.454685 8.557877 4.833002 5.541338 28 C 4.873156 8.813179 10.737656 3.509160 7.908027 29 C 4.222187 7.466662 9.599763 3.510363 6.834932 30 C 5.068685 8.590588 10.641532 2.595248 7.917396 31 C 6.469993 9.720576 11.787197 1.159870 9.238588 32 H 3.327666 4.962016 5.977800 10.939021 2.141144 33 H 2.956159 2.719294 4.199480 9.354126 2.163952 34 H 3.981917 3.304716 3.917248 10.983789 2.197568 35 H 2.805744 5.332639 7.109193 9.341743 2.828501 36 H 4.067409 5.511460 6.830732 11.087145 2.770796 37 H 3.275176 6.411638 7.883461 10.193506 3.500324 38 H 3.766401 1.995259 4.085604 9.642704 1.934789 39 H 5.244091 3.549098 4.836450 11.459460 2.711753 40 H 7.577365 5.917069 5.377210 15.022886 4.726188 41 H 7.553301 5.225392 5.578976 13.927120 4.711021 42 H 6.368441 3.227688 2.152230 12.883813 3.923945 43 H 3.356289 7.348473 8.726847 7.732314 5.806780 44 H 7.160902 2.101082 2.149991 11.991568 4.924089 45 H 4.091018 8.426166 10.123683 5.633804 7.124225 46 H 2.469225 5.640142 7.810157 5.651285 4.737380 47 H 5.836284 9.794309 11.659138 3.490958 8.896547 48 H 4.854567 7.550583 9.738427 3.492778 7.147313 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526385 2.528624 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897989 3.869878 2.494857 0.000000 16 C 3.169231 3.087477 1.393743 3.845155 4.491900 17 C 3.563915 3.640737 1.394828 3.624666 4.910498 18 C 3.672390 4.405057 5.888331 4.292726 2.217553 19 C 4.449003 4.387778 2.448857 4.867444 5.831147 20 C 4.741694 4.800289 2.438388 4.687052 6.166247 21 C 4.828881 2.528658 3.455450 6.032661 5.411107 22 C 3.915542 4.546476 6.180027 4.770699 2.436423 23 C 5.074824 5.075011 2.792774 5.196199 6.528081 24 C 4.939854 5.514910 7.018403 5.351122 3.585406 25 C 5.612362 3.474526 4.081995 6.530925 6.171120 26 C 6.159711 6.694677 8.324105 6.587921 4.722653 27 C 5.222590 5.699565 7.004533 5.437852 4.124354 28 C 7.352882 7.806969 9.420989 7.672594 5.972203 29 C 6.583860 6.969069 8.272504 6.705544 5.509121 30 C 7.536221 7.927425 9.399596 7.724825 6.301897 31 C 8.916898 9.250627 10.701089 9.038732 7.719118 32 H 1.093512 2.822674 2.633246 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181562 2.622864 34 H 2.745299 1.089040 2.864442 4.224428 3.066544 35 H 2.166711 4.187898 3.544118 1.090488 2.753590 36 H 2.171135 4.245989 2.706847 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726465 38 H 3.223911 2.423014 2.715579 3.777950 3.753978 39 H 3.749015 3.882310 2.129819 3.624641 4.935219 40 H 5.163142 5.067393 3.424257 5.650318 6.474471 41 H 5.621935 5.709005 3.422468 5.387539 7.021657 42 H 4.986076 2.864566 3.751025 6.271496 5.564699 43 H 4.950588 5.417270 7.179491 5.814165 3.496140 44 H 6.467931 4.457618 4.880131 7.254463 7.021470 45 H 6.339204 6.913908 8.605730 6.862325 4.846743 46 H 4.577648 5.051830 6.142409 4.720988 3.722651 47 H 8.289025 8.733358 10.412804 8.629361 6.866490 48 H 7.050415 7.368232 8.507826 7.059107 6.142039 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628686 6.794999 0.000000 19 C 1.383807 2.782882 7.990391 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505468 4.151517 6.832471 4.226514 4.784585 22 C 6.653277 7.278618 1.367481 8.008335 8.548316 23 C 2.365040 2.384272 8.633724 1.386026 1.385010 24 C 7.897815 7.767529 1.475717 9.251508 9.140423 25 C 4.677928 4.178457 7.308247 5.290171 4.840808 26 C 9.121720 9.132130 2.510230 10.487131 10.499423 27 C 8.069276 7.525567 2.483457 9.376090 8.903927 28 C 10.310141 10.120152 3.780602 11.668343 11.500414 29 C 9.387528 8.690672 3.763105 10.676186 10.057467 30 C 10.430807 9.924651 4.269822 11.755870 11.302146 31 C 11.778263 11.143853 5.705176 13.088347 12.510932 32 H 2.753042 3.846062 4.310334 3.981415 4.816008 33 H 4.137739 4.473025 3.612502 5.461309 5.725206 34 H 2.924300 4.162966 4.688589 4.204465 5.161124 35 H 4.570963 3.833106 4.107386 5.593182 4.990923 36 H 3.385735 3.000776 5.355820 4.171940 3.851604 37 H 4.564661 4.627201 4.322433 5.532249 5.581778 38 H 3.997837 2.877103 4.909807 5.046637 4.191063 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645653 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405909 4.636678 7.082476 4.054143 5.150395 43 H 7.570229 8.315715 2.212043 8.914962 9.572484 44 H 5.562504 4.717722 8.035619 6.057868 5.271266 45 H 9.260546 9.533793 2.740515 10.626436 10.873825 46 H 7.291225 6.553970 2.671807 8.555948 7.924041 47 H 11.250143 11.155544 4.655327 12.615969 12.533512 48 H 9.712356 8.761016 4.630357 10.947221 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794149 8.841912 0.000000 24 C 7.834543 2.538387 9.781431 0.000000 25 C 2.090525 7.713329 5.337671 8.010240 0.000000 26 C 8.959528 3.032857 11.088846 1.400356 9.212471 27 C 7.902227 3.763371 9.718289 1.400137 7.715981 28 C 9.988527 4.412961 12.186728 2.421563 10.029698 29 C 9.048651 4.946555 10.948257 2.421653 8.669440 30 C 10.029782 5.208999 12.124606 2.794299 9.784531 31 C 11.261013 6.620432 13.396131 4.229677 10.864041 32 H 4.832243 4.221902 4.843611 5.693700 5.970241 33 H 3.240223 3.838538 6.111539 4.607184 3.883933 34 H 2.645197 4.510100 5.149827 5.945756 4.135850 35 H 6.341661 4.878604 5.739958 4.914652 6.512259 36 H 6.020825 5.792185 4.341063 6.411262 6.495009 37 H 6.910526 4.658440 5.957322 5.393454 7.551777 38 H 3.706799 5.654377 5.090497 5.583102 3.187844 39 H 4.603469 7.258901 3.369686 7.386744 4.193902 40 H 4.714035 8.513590 2.161183 9.971243 6.017766 41 H 5.591609 9.418319 2.143918 9.810259 5.318366 42 H 1.080340 6.927816 4.875587 8.203982 3.149902 43 H 7.620457 1.079855 9.811904 2.943068 8.517474 44 H 3.134654 8.551705 5.900667 8.601823 1.080361 45 H 9.176152 2.746000 11.343093 2.161946 9.653875 46 H 7.212951 4.024202 8.803131 2.146125 6.907991 47 H 10.888794 5.076792 13.182740 3.404427 10.992122 48 H 9.315935 5.884828 11.089146 3.404744 8.698541 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804710 6.146844 8.074010 7.525286 8.390098 33 H 5.748088 4.815096 6.820975 6.052732 6.952448 34 H 7.012035 6.349806 8.218330 7.659230 8.504288 35 H 6.209181 4.755811 7.159618 5.936187 7.043496 36 H 7.668922 6.417761 8.736821 7.655976 8.732611 37 H 6.493916 5.651871 7.607642 6.898510 7.785573 38 H 6.942341 5.169741 7.782327 6.244759 7.480584 39 H 8.779721 6.966945 9.660039 8.039438 9.332349 40 H 11.148920 10.203341 12.378848 11.530664 12.554997 41 H 11.191970 9.446555 12.120304 10.521560 11.816799 42 H 9.260721 8.437935 10.372147 9.642199 10.546284 43 H 2.930857 4.299481 4.259553 5.300446 5.284327 44 H 9.807608 8.157168 10.517464 8.991358 10.145459 45 H 1.084345 3.401881 2.131998 3.872435 3.385285 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266352 3.314912 0.000000 34 H 9.868326 2.595268 1.778606 0.000000 35 H 8.292803 3.058508 4.276909 4.727831 0.000000 36 H 10.020012 2.493836 4.742110 4.532867 1.776047 37 H 9.104483 2.475474 4.896664 4.856704 1.774496 38 H 8.646938 4.034885 2.568280 3.478298 3.477093 39 H 10.482644 4.300067 4.508516 4.619371 3.513610 40 H 13.914154 4.513235 6.141343 4.679413 6.470423 41 H 12.962091 5.791049 6.572836 6.161497 5.545217 42 H 11.825900 4.755017 3.634099 2.541518 6.740114 43 H 6.624521 5.157612 4.669491 5.284465 5.936725 44 H 11.129626 6.907435 4.773920 5.187480 7.119731 45 H 4.583949 6.830188 6.005070 7.066078 6.642546 46 H 4.598456 5.585186 4.269338 5.814666 3.952120 47 H 2.675067 8.948876 7.736498 9.076955 8.160384 48 H 2.675714 8.056723 6.502905 8.162375 6.180720 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976558 4.813245 0.000000 39 H 3.139700 4.681555 2.399553 0.000000 40 H 4.982715 6.188864 6.023463 4.948185 0.000000 41 H 4.513178 6.280423 4.739075 2.495002 4.297512 42 H 6.247150 7.042439 4.523534 5.259558 4.309756 43 H 6.831120 5.625396 6.642777 8.316912 9.352790 44 H 7.182431 8.308152 3.712036 4.569591 6.816164 45 H 7.950390 6.657812 7.495607 9.291909 11.200524 46 H 5.623770 5.094718 4.210737 5.939498 9.435448 47 H 9.705766 8.494672 8.828906 10.721141 13.289286 48 H 7.925010 7.345113 6.299382 8.004445 11.858942 41 42 43 44 45 41 H 0.000000 42 H 6.047873 0.000000 43 H 10.461524 7.598387 0.000000 44 H 5.549819 4.165655 9.358808 0.000000 45 H 11.635810 9.355295 2.296787 10.330645 0.000000 46 H 8.422868 7.817795 4.765067 7.319398 4.294304 47 H 13.173600 11.225876 4.717124 11.489971 2.455645 48 H 10.456942 10.003213 6.316396 8.897208 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4183940531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3762610849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3452 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1604 720. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000426 -0.000003010 -0.000002000 2 9 0.000000309 -0.000002010 -0.000000417 3 9 -0.000000250 0.000001684 0.000000254 4 8 -0.000000193 0.000001487 0.000000545 5 7 0.000000254 -0.000000807 0.000002517 6 7 0.000000036 -0.000000402 -0.000001375 7 7 -0.000000090 0.000000474 0.000003857 8 7 -0.000000001 -0.000000493 0.000004802 9 7 -0.000000203 0.000001766 -0.000000312 10 6 -0.000000057 0.000000161 0.000000197 11 6 0.000000063 -0.000000334 -0.000001564 12 6 0.000000141 -0.000001041 0.000001287 13 6 -0.000000088 0.000000521 0.000000128 14 6 -0.000000182 0.000000990 -0.000002679 15 6 0.000000121 -0.000001042 -0.000001576 16 6 0.000000064 -0.000000566 -0.000000129 17 6 -0.000000293 0.000002082 0.000000469 18 6 0.000000189 -0.000001313 -0.000001509 19 6 0.000000061 -0.000000222 -0.000000096 20 6 -0.000000419 0.000002459 0.000000476 21 6 0.000000462 -0.000001666 0.000003572 22 6 0.000000403 -0.000002732 -0.000001807 23 6 -0.000000189 0.000001290 0.000000202 24 6 0.000000086 -0.000000649 -0.000001256 25 6 0.000000101 0.000000389 0.000004635 26 6 0.000000212 -0.000001501 -0.000001642 27 6 -0.000000125 0.000000829 -0.000000604 28 6 0.000000144 -0.000000849 -0.000001489 29 6 -0.000000158 0.000001449 -0.000000312 30 6 0.000000001 0.000000621 -0.000000779 31 6 -0.000000440 0.000001157 -0.000000363 32 1 0.000000175 -0.000001223 -0.000001924 33 1 0.000000168 -0.000001302 0.000001387 34 1 0.000000373 -0.000002247 0.000000871 35 1 -0.000000320 0.000001877 -0.000002356 36 1 -0.000000266 0.000001496 -0.000002682 37 1 -0.000000142 0.000000609 -0.000003858 38 1 -0.000000201 0.000001549 0.000001628 39 1 -0.000000473 0.000002952 0.000000611 40 1 0.000000164 -0.000001106 -0.000000300 41 1 -0.000000550 0.000003647 0.000000694 42 1 0.000000363 -0.000002528 0.000003194 43 1 0.000000555 -0.000003738 -0.000001932 44 1 -0.000000158 0.000001427 0.000005634 45 1 0.000000372 -0.000002641 -0.000002141 46 1 -0.000000239 0.000001473 -0.000000316 47 1 0.000000196 -0.000001546 -0.000001694 48 1 -0.000000406 0.000002581 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001550 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 0.000000057 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= -1.00D-11 DEPred=-2.22D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.40268240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.977215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760049 -1.707061 2.595540 2 9 0 -3.549906 -0.986333 1.770184 3 9 0 -6.992723 -0.953934 -1.394710 4 8 0 -0.814900 0.232502 -1.269190 5 7 0 -2.113635 2.018085 0.699682 6 7 0 1.554239 -1.055071 0.250589 7 7 0 -1.845296 2.724903 -0.422771 8 7 0 -3.653290 3.571430 0.626038 9 7 0 8.627967 0.998934 -1.668129 10 6 0 -1.513036 -0.224050 -0.137150 11 6 0 -0.879495 -1.583693 0.285877 12 6 0 -1.361820 0.816094 1.000612 13 6 0 -2.998514 -0.432738 -0.467574 14 6 0 -0.817875 -2.562541 -0.891178 15 6 0 0.487913 -1.412369 0.896651 16 6 0 -3.943213 -0.798762 0.489552 17 6 0 -3.470734 -0.253347 -1.767718 18 6 0 2.656788 -0.986598 1.076206 19 6 0 -5.286713 -0.979927 0.211862 20 6 0 -4.810248 -0.424911 -2.099534 21 6 0 -3.197556 2.528913 1.301343 22 6 0 2.414577 -1.304139 2.384069 23 6 0 -5.696299 -0.785252 -1.097875 24 6 0 3.951408 -0.574430 0.500169 25 6 0 -2.795523 3.643947 -0.420679 26 6 0 5.149808 -0.724846 1.208835 27 6 0 3.986540 -0.017630 -0.784013 28 6 0 6.354445 -0.319880 0.656958 29 6 0 5.185969 0.388822 -1.347101 30 6 0 6.375625 0.240308 -0.625654 31 6 0 7.621272 0.659647 -1.202567 32 1 0 -1.532475 -2.000840 1.057481 33 1 0 -0.306897 1.078890 1.099891 34 1 0 -1.726951 0.428188 1.950463 35 1 0 -0.157108 -2.177639 -1.668611 36 1 0 -1.813172 -2.713643 -1.315774 37 1 0 -0.436454 -3.528689 -0.552606 38 1 0 -1.008369 1.180274 -1.368653 39 1 0 -2.756866 0.021825 -2.534240 40 1 0 -5.984093 -1.260684 0.990631 41 1 0 -5.164514 -0.283244 -3.113210 42 1 0 -3.606012 2.119100 2.213676 43 1 0 3.099183 -1.310978 3.219147 44 1 0 -2.864371 4.390485 -1.198575 45 1 0 5.151013 -1.172924 2.196270 46 1 0 3.059631 0.093977 -1.333903 47 1 0 7.278063 -0.441029 1.211290 48 1 0 5.205168 0.821673 -2.340828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447063 0.000000 3 F 8.751845 4.676601 0.000000 4 O 4.602012 4.266569 6.291970 0.000000 5 N 5.072382 3.497910 6.084807 2.958290 0.000000 6 N 2.560201 5.325992 8.704470 3.095221 4.806171 7 N 5.961572 4.635517 6.401134 2.826695 1.353329 8 N 7.156743 4.700315 5.976132 4.774598 2.188342 9 N 9.349086 12.808742 15.744663 9.482316 11.046593 10 C 3.851471 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113053 6.371227 2.391855 3.829770 12 C 3.662299 2.937465 6.370058 2.406596 1.449334 13 C 5.013319 2.370245 4.133392 2.419360 2.855177 14 C 3.921593 4.126896 6.400775 2.820491 5.019160 15 C 1.745602 4.153137 7.837118 3.015591 4.309857 16 C 5.232674 1.352736 3.588040 3.734036 3.365434 17 C 6.249066 3.613902 3.610314 2.745548 3.617898 18 C 2.534771 6.245371 9.960902 4.363452 5.650383 19 C 6.540182 2.333433 2.343549 4.864217 4.392547 20 C 7.397016 4.108330 2.353686 4.133336 4.590813 21 C 5.939786 3.563834 5.813968 4.190250 1.340830 22 C 1.715963 6.004408 10.143920 5.112445 5.863364 23 C 7.495031 3.587924 1.340627 4.989312 4.891359 24 C 3.982236 7.619206 11.113442 5.147763 6.598915 25 C 7.097391 5.177690 6.301249 4.034947 2.088925 26 C 4.707195 8.721727 12.420628 6.529539 7.780779 27 C 4.968481 8.016254 11.036025 4.832369 6.599820 28 C 6.081089 9.988974 13.518811 7.444104 8.785003 29 C 6.286964 9.376782 12.252584 6.003411 7.754228 30 C 6.760402 10.284009 13.443600 7.219270 8.774084 31 C 8.191661 11.676545 14.704061 8.447242 10.011609 32 H 2.776257 2.367952 6.076476 3.303957 4.076460 33 H 3.337194 3.902761 7.419951 2.566512 2.075224 34 H 3.340746 2.314419 6.389742 3.352058 2.059551 35 H 4.386982 4.975500 6.949684 2.530021 5.200087 36 H 4.788847 3.939921 5.470883 3.111027 5.151853 37 H 3.828939 4.642468 7.093882 3.847502 5.928563 38 H 5.213332 4.583219 6.353584 0.972417 2.490291 39 H 6.455416 4.491477 4.493675 2.327223 3.854485 40 H 6.946829 2.570649 2.607927 5.835833 5.080888 41 H 8.349702 5.191226 2.597194 4.752425 5.398345 42 H 5.817888 3.137443 5.825273 4.845608 2.128279 43 H 2.453022 6.812876 11.102330 6.152036 6.678611 44 H 8.044364 6.180102 6.756076 4.636177 3.129739 45 H 4.441315 8.713343 12.665442 7.041076 8.074492 46 H 4.896156 7.381626 10.107009 3.877547 5.882206 47 H 6.782587 10.856087 14.515841 8.491317 9.721778 48 H 7.107834 9.839747 12.362705 6.143025 8.015047 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975947 2.255094 0.000000 9 N 7.611704 10.687335 12.755791 0.000000 10 C 3.201423 2.981326 4.423665 10.328578 0.000000 11 C 2.490732 4.472019 5.863867 10.043900 1.558510 12 C 3.545024 2.429675 3.603195 10.341734 1.548957 13 C 4.650873 3.361937 4.202152 11.775656 1.536027 14 C 3.033648 5.406669 6.925830 10.124806 2.553497 15 C 1.296962 4.929682 6.485449 8.868650 2.546496 16 C 5.508610 4.201168 4.381925 12.881066 2.574648 17 C 5.474183 3.649782 4.515785 12.163745 2.547978 18 C 1.379111 6.024196 7.797138 6.865033 4.409211 19 C 6.841474 5.096261 4.853293 14.179865 3.864427 20 C 6.813727 4.639376 4.973735 13.520321 3.842253 21 C 6.043888 2.199906 1.323092 12.288270 3.533508 22 C 2.313861 6.500619 7.980028 7.767282 4.790540 23 C 7.379801 5.254254 5.111403 14.446214 4.328699 24 C 2.457585 6.733438 8.662299 5.389545 5.512629 25 C 6.438307 1.321959 1.355227 11.791876 4.084920 26 C 3.735693 7.968337 9.812858 4.831762 6.815861 27 C 2.839503 6.454634 8.557839 4.833001 5.541333 28 C 4.873153 8.813187 10.737691 3.509159 7.908036 29 C 4.222192 7.466616 9.599728 3.510362 6.834929 30 C 5.068685 8.590572 10.641534 2.595248 7.917400 31 C 6.469993 9.720560 11.787198 1.159870 9.238593 32 H 3.327666 4.962021 5.977808 10.939021 2.141145 33 H 2.956169 2.719289 4.199480 9.354150 2.163953 34 H 3.981939 3.304716 3.917251 10.983819 2.197567 35 H 2.805743 5.332637 7.109183 9.341743 2.828501 36 H 4.067408 5.511467 6.830725 11.087144 2.770795 37 H 3.275174 6.411638 7.883458 10.193502 3.500324 38 H 3.766387 1.995249 4.085588 9.642693 1.934791 39 H 5.244102 3.549069 4.836386 11.459464 2.711754 40 H 7.577360 5.917115 5.377257 15.022888 4.726188 41 H 7.553310 5.225382 5.578914 13.927123 4.711022 42 H 6.368459 3.227688 2.152230 12.883844 3.923938 43 H 3.356289 7.348455 8.726856 7.732309 5.806781 44 H 7.160884 2.101082 2.149991 11.991535 4.924090 45 H 4.091008 8.426196 10.123748 5.633805 7.124237 46 H 2.469237 5.640057 7.810081 5.651285 4.737366 47 H 5.836279 9.794333 11.659194 3.490958 8.896560 48 H 4.854574 7.550515 9.738364 3.492778 7.147307 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526386 2.528620 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897994 3.869879 2.494857 0.000000 16 C 3.169222 3.087480 1.393743 3.845136 4.491896 17 C 3.563929 3.640724 1.394828 3.624688 4.910507 18 C 3.672389 4.405069 5.888333 4.292724 2.217553 19 C 4.448998 4.387779 2.448857 4.867431 5.831145 20 C 4.741706 4.800277 2.438388 4.687071 6.166256 21 C 4.828882 2.528658 3.455440 6.032656 5.411115 22 C 3.915542 4.546484 6.180029 4.770698 2.436423 23 C 5.074828 5.075004 2.792774 5.196201 6.528085 24 C 4.939854 5.514924 7.018406 5.351120 3.585406 25 C 5.612361 3.474525 4.082005 6.530923 6.171113 26 C 6.159705 6.694712 8.324112 6.587900 4.722649 27 C 5.222597 5.699557 7.004530 5.437873 4.124357 28 C 7.352878 7.807002 9.420995 7.672576 5.972201 29 C 6.583866 6.969065 8.272503 6.705562 5.509124 30 C 7.536222 7.927442 9.399599 7.724824 6.301897 31 C 8.916898 9.250644 10.701092 9.038731 7.719117 32 H 1.093512 2.822671 2.633250 2.150217 2.110482 33 H 2.842505 1.091687 3.462192 4.181564 2.622861 34 H 2.745303 1.089040 2.864432 4.224429 3.066560 35 H 2.166711 4.187901 3.544116 1.090488 2.753590 36 H 2.171135 4.245987 2.706844 1.092579 3.447192 37 H 2.163873 4.705946 4.019489 1.092498 2.726465 38 H 3.223909 2.423009 2.715591 3.777955 3.753966 39 H 3.749036 3.882293 2.129819 3.624678 4.935233 40 H 5.163132 5.067397 3.424257 5.650296 6.474465 41 H 5.621952 5.708989 3.422469 5.387568 7.021669 42 H 4.986079 2.864567 3.751004 6.271491 5.564715 43 H 4.950588 5.417277 7.179494 5.814166 3.496140 44 H 6.467930 4.457617 4.880147 7.254461 7.021459 45 H 6.339192 6.913956 8.605738 6.862287 4.846735 46 H 4.577661 5.051796 6.142400 4.721033 3.722658 47 H 8.289018 8.733402 10.412813 8.629333 6.866486 48 H 7.050425 7.368215 8.507822 7.059139 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.795005 0.000000 19 C 1.383808 2.782882 7.990391 0.000000 20 C 2.755881 1.390624 8.133723 2.424378 0.000000 21 C 3.505486 4.151474 6.832485 4.226524 4.784540 22 C 6.653277 7.278625 1.367481 8.008337 8.548324 23 C 2.365040 2.384272 8.633727 1.386026 1.385010 24 C 7.897815 7.767534 1.475717 9.251509 9.140428 25 C 4.677968 4.178436 7.308236 5.290212 4.840793 26 C 9.121726 9.132137 2.510230 10.487135 10.499428 27 C 8.069271 7.525568 2.483456 9.376087 8.903930 28 C 10.310147 10.120159 3.780601 11.668347 11.500420 29 C 9.387525 8.690674 3.763104 10.676184 10.057469 30 C 10.430809 9.924656 4.269821 11.755872 11.302150 31 C 11.778266 11.143857 5.705175 13.088349 12.510935 32 H 2.753033 3.846079 4.310333 3.981411 4.816024 33 H 4.137740 4.473019 3.612511 5.461308 5.725200 34 H 2.924293 4.162948 4.688615 4.204453 5.161102 35 H 4.570947 3.833123 4.107385 5.593169 4.990938 36 H 3.385712 3.000803 5.355819 4.171922 3.851628 37 H 4.564641 4.627225 4.322430 5.532234 5.581800 38 H 3.997853 2.877111 4.909791 5.046655 4.191074 39 H 3.350239 1.082997 6.584823 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900487 3.399471 1.083103 42 H 3.405911 4.636626 7.082505 4.054132 5.150336 43 H 7.570232 8.315721 2.212042 8.914966 9.572491 44 H 5.562550 4.717709 8.035599 6.057920 5.271262 45 H 9.260553 9.533800 2.740514 10.626441 10.873830 46 H 7.291214 6.553968 2.671806 8.555940 7.924042 47 H 11.250152 11.155552 4.655327 12.615976 12.533518 48 H 9.712350 8.761016 4.630356 10.947217 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 4.794127 8.841917 0.000000 24 C 7.834558 2.538386 9.781433 0.000000 25 C 2.090525 7.713320 5.337687 8.010227 0.000000 26 C 8.959576 3.032861 11.088851 1.400356 9.212489 27 C 7.902204 3.763365 9.718289 1.400137 7.715928 28 C 9.988572 4.412962 12.186732 2.421563 10.029713 29 C 9.048632 4.946550 10.948257 2.421653 8.669389 30 C 10.029797 5.208997 12.124608 2.794299 9.784515 31 C 11.261028 6.620429 13.396133 4.229676 10.864024 32 H 4.832248 4.221901 4.843619 5.693700 5.970249 33 H 3.240225 3.838536 6.111535 4.607200 3.883929 34 H 2.645200 4.510125 5.149808 5.945784 4.135852 35 H 6.341654 4.878604 5.739958 4.914650 6.512252 36 H 6.020815 5.792184 4.341065 6.411260 6.495010 37 H 6.910524 4.658440 5.957326 5.393451 7.551775 38 H 3.706784 5.654360 5.090512 5.583087 3.187829 39 H 4.603411 7.258910 3.369686 7.386751 4.193853 40 H 4.714062 8.513590 2.161184 9.971242 6.017822 41 H 5.591550 9.418329 2.143918 9.810266 5.318334 42 H 1.080340 6.927849 4.875544 8.204012 3.149902 43 H 7.620476 1.079855 9.811910 2.943065 8.517463 44 H 3.134654 8.551688 5.900696 8.601799 1.080361 45 H 9.176224 2.746009 11.343097 2.161946 9.653916 46 H 7.212893 4.024194 8.803128 2.146125 6.907901 47 H 10.888859 5.076796 13.182746 3.404427 10.992155 48 H 9.315892 5.884821 11.089145 3.404744 8.698463 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804703 6.146849 8.074005 7.525291 8.390098 33 H 5.748128 4.815087 6.821014 6.052731 6.952469 34 H 7.012084 6.349811 8.218377 7.659239 8.504317 35 H 6.209160 4.755836 7.159599 5.936208 7.043496 36 H 7.668902 6.417781 8.736804 7.655994 8.732611 37 H 6.493884 5.651899 7.607615 6.898533 7.785570 38 H 6.942339 5.169709 7.782325 6.244732 7.480571 39 H 8.779729 6.966949 9.660047 8.039442 9.332354 40 H 11.148923 10.203336 12.378851 11.530661 12.554998 41 H 11.191976 9.446560 12.120310 10.521564 11.816803 42 H 9.260785 8.437927 10.372208 9.642196 10.546314 43 H 2.930865 4.299470 4.259556 5.300435 5.284321 44 H 9.807615 8.157102 10.517466 8.991292 10.145429 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266374 3.314903 0.000000 34 H 9.868355 2.595268 1.778606 0.000000 35 H 8.292803 3.058508 4.276917 4.727836 0.000000 36 H 10.020011 2.493836 4.742110 4.532862 1.776047 37 H 9.104480 2.475472 4.896664 4.856707 1.774496 38 H 8.646926 4.034886 2.568277 3.478293 3.477096 39 H 10.482649 4.300089 4.508508 4.619352 3.513644 40 H 13.914156 4.513225 6.141343 4.679404 6.470403 41 H 12.962095 5.791071 6.572828 6.161473 5.545242 42 H 11.825931 4.755023 3.634104 2.541523 6.740108 43 H 6.624515 5.157613 4.669486 5.284490 5.936725 44 H 11.129594 6.907443 4.773916 5.187481 7.119722 45 H 4.583950 6.830175 6.005122 7.066142 6.642507 46 H 4.598456 5.585196 4.269300 5.814647 3.952174 47 H 2.675067 8.948868 7.736548 9.077014 8.160356 48 H 2.675714 8.056731 6.502889 8.162370 6.180757 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976569 4.813247 0.000000 39 H 3.139746 4.681595 2.399551 0.000000 40 H 4.982687 6.188838 6.023481 4.948185 0.000000 41 H 4.513215 6.280458 4.739083 2.495003 4.297512 42 H 6.247135 7.042438 4.523519 5.259498 4.309762 43 H 6.831120 5.625397 6.642757 8.316919 9.352792 44 H 7.182436 8.308150 3.712024 4.569545 6.816230 45 H 7.950354 6.657757 7.495612 9.291916 11.200528 46 H 5.623813 5.094776 4.210685 5.939500 9.435439 47 H 9.705739 8.494630 8.828911 10.721148 13.289292 48 H 7.925042 7.345154 6.299346 8.004446 11.858937 41 42 43 44 45 41 H 0.000000 42 H 6.047801 0.000000 43 H 10.461533 7.598425 0.000000 44 H 5.549795 4.165655 9.358789 0.000000 45 H 11.635815 9.355384 2.296810 10.330676 0.000000 46 H 8.422873 7.817752 4.765053 7.319296 4.294303 47 H 13.173606 11.225957 4.717132 11.489992 2.455647 48 H 10.456946 10.003186 6.316382 8.897113 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833458 0.0627752 0.0597106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4181016347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3759686810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2767 2520. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000516 -0.000002967 -0.000001907 2 9 0.000000311 -0.000001998 -0.000000301 3 9 -0.000000044 0.000001647 0.000000306 4 8 -0.000000258 0.000001303 0.000000697 5 7 0.000000219 -0.000000856 0.000002821 6 7 0.000000059 -0.000000276 -0.000001476 7 7 -0.000000150 0.000000475 0.000003534 8 7 0.000000265 -0.000000939 0.000004967 9 7 -0.000000302 0.000001777 -0.000000236 10 6 -0.000000001 0.000000114 -0.000000165 11 6 -0.000000071 -0.000000334 -0.000001639 12 6 0.000000233 -0.000001160 0.000001489 13 6 0.000000012 0.000000624 -0.000000019 14 6 -0.000000192 0.000001047 -0.000002710 15 6 0.000000160 -0.000001092 -0.000001555 16 6 -0.000000136 -0.000000486 -0.000000191 17 6 -0.000000118 0.000001973 0.000000626 18 6 0.000000104 -0.000001362 -0.000001468 19 6 0.000000339 -0.000000162 0.000000180 20 6 -0.000000365 0.000002406 0.000000466 21 6 0.000000075 -0.000001223 0.000003581 22 6 0.000000363 -0.000002876 -0.000001813 23 6 -0.000000568 0.000001384 -0.000000045 24 6 0.000000127 -0.000000610 -0.000001190 25 6 0.000000001 0.000000652 0.000004658 26 6 0.000000273 -0.000001567 -0.000001596 27 6 -0.000000090 0.000000893 -0.000000725 28 6 0.000000093 -0.000000826 -0.000001371 29 6 -0.000000249 0.000001399 -0.000000399 30 6 -0.000000114 0.000000627 -0.000000753 31 6 -0.000000195 0.000001182 -0.000000487 32 1 0.000000136 -0.000001164 -0.000001912 33 1 0.000000276 -0.000001284 0.000001410 34 1 0.000000342 -0.000002205 0.000000908 35 1 -0.000000314 0.000001895 -0.000002381 36 1 -0.000000247 0.000001504 -0.000002689 37 1 -0.000000136 0.000000616 -0.000003863 38 1 -0.000000310 0.000001507 0.000001590 39 1 -0.000000462 0.000002845 0.000000540 40 1 0.000000091 -0.000001040 -0.000000313 41 1 -0.000000528 0.000003578 0.000000652 42 1 0.000000538 -0.000002515 0.000003088 43 1 0.000000542 -0.000003758 -0.000001945 44 1 -0.000000153 0.000001367 0.000005630 45 1 0.000000362 -0.000002591 -0.000002125 46 1 -0.000000247 0.000001416 -0.000000349 47 1 0.000000210 -0.000001494 -0.000001648 48 1 -0.000000400 0.000002559 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000075 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= 3.09D-11 DEPred=-2.98D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.11710257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46911 0.53089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 -0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 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0.00000 0.00000 1.92795 A55 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A58 2.11121 -0.00000 -0.00000 0.00000 -0.00000 2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 0.00000 2.25079 A60 2.06840 0.00000 -0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 -0.00000 0.00000 -0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 -0.00000 0.00000 2.10153 A71 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 0.00000 2.10711 A73 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0.00296 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 -0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00331 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 -0.00000 0.00000 -0.00000 -3.12316 D87 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D88 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00402 D89 -2.92754 -0.00000 -0.00003 0.00000 -0.00003 -2.92757 D90 0.21573 -0.00000 -0.00003 0.00000 -0.00003 0.21571 D91 0.22898 -0.00000 -0.00003 0.00000 -0.00003 0.22895 D92 -2.91094 -0.00000 -0.00003 0.00000 -0.00003 -2.91096 D93 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13909 D101 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 -0.00000 0.00000 -0.00000 0.02467 D103 0.00955 0.00000 -0.00000 0.00000 0.00000 0.00955 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11859 D105 3.13245 -0.00000 0.00000 -0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.165045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707074 2.595534 2 9 0 -3.549909 -0.986300 1.770188 3 9 0 -6.992722 -0.953929 -1.394712 4 8 0 -0.814900 0.232504 -1.269194 5 7 0 -2.113631 2.018084 0.699689 6 7 0 1.554238 -1.055075 0.250585 7 7 0 -1.845308 2.724902 -0.422767 8 7 0 -3.653289 3.571426 0.626066 9 7 0 8.627965 0.998944 -1.668122 10 6 0 -1.513034 -0.224049 -0.137153 11 6 0 -0.879496 -1.583693 0.285869 12 6 0 -1.361811 0.816093 1.000610 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817877 -2.562539 -0.891189 15 6 0 0.487912 -1.412374 0.896645 16 6 0 -3.943215 -0.798742 0.489553 17 6 0 -3.470730 -0.253359 -1.767723 18 6 0 2.656787 -0.986605 1.076203 19 6 0 -5.286714 -0.979905 0.211863 20 6 0 -4.810244 -0.424923 -2.099539 21 6 0 -3.197544 2.528910 1.301365 22 6 0 2.414575 -1.304152 2.384064 23 6 0 -5.696298 -0.785247 -1.097877 24 6 0 3.951406 -0.574433 0.500168 25 6 0 -2.795536 3.643945 -0.420663 26 6 0 5.149804 -0.724824 1.208846 27 6 0 3.986543 -0.017656 -0.784024 28 6 0 6.354440 -0.319854 0.656971 29 6 0 5.185972 0.388798 -1.347110 30 6 0 6.375623 0.240311 -0.625652 31 6 0 7.621270 0.659652 -1.202562 32 1 0 -1.532479 -2.000841 1.057471 33 1 0 -0.306887 1.078891 1.099880 34 1 0 -1.726933 0.428185 1.950463 35 1 0 -0.157109 -2.177634 -1.668620 36 1 0 -1.813173 -2.713637 -1.315786 37 1 0 -0.436457 -3.528687 -0.552620 38 1 0 -1.008377 1.180274 -1.368661 39 1 0 -2.756860 0.021800 -2.534248 40 1 0 -5.984097 -1.260650 0.990634 41 1 0 -5.164507 -0.283269 -3.113218 42 1 0 -3.605988 2.119095 2.213703 43 1 0 3.099180 -1.310996 3.219143 44 1 0 -2.864395 4.390482 -1.198558 45 1 0 5.151005 -1.172882 2.196290 46 1 0 3.059636 0.093931 -1.333922 47 1 0 7.278054 -0.440982 1.211312 48 1 0 5.205173 0.821631 -2.340845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447070 0.000000 3 F 8.751840 4.676601 0.000000 4 O 4.602015 4.266568 6.291968 0.000000 5 N 5.072381 3.497883 6.084809 2.958294 0.000000 6 N 2.560201 5.325997 8.704468 3.095223 4.806169 7 N 5.961579 4.635487 6.401120 2.826699 1.353329 8 N 7.156738 4.700273 5.976135 4.774606 2.188342 9 N 9.349087 12.808739 15.744660 9.482313 11.046585 10 C 3.851472 2.892722 5.669317 1.406182 2.467424 11 C 2.835114 3.113067 6.371223 2.391855 3.829770 12 C 3.662299 2.937456 6.370063 2.406596 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855176 14 C 3.921593 4.126918 6.400771 2.820489 5.019161 15 C 1.745602 4.153145 7.837115 3.015594 4.309856 16 C 5.232675 1.352736 3.588040 3.734035 3.365419 17 C 6.249061 3.613902 3.610313 2.745546 3.617913 18 C 2.534771 6.245374 9.960899 4.363453 5.650381 19 C 6.540182 2.333433 2.343548 4.864216 4.392536 20 C 7.397010 4.108330 2.353686 4.133335 4.590826 21 C 5.939778 3.563798 5.813980 4.190257 1.340830 22 C 1.715963 6.004410 10.143916 5.112447 5.863362 23 C 7.495027 3.587925 1.340626 4.989310 4.891361 24 C 3.982237 7.619207 11.113439 5.147763 6.598911 25 C 7.097394 5.177652 6.301237 4.034954 2.088925 26 C 4.707195 8.721725 12.420625 6.529537 7.780762 27 C 4.968482 8.016257 11.036023 4.832372 6.599830 28 C 6.081089 9.988970 13.518808 7.444101 8.784987 29 C 6.286965 9.376783 12.252581 6.003412 7.754235 30 C 6.760402 10.284008 13.443597 7.219268 8.774078 31 C 8.191661 11.676543 14.704058 8.447240 10.011603 32 H 2.776258 2.367971 6.076470 3.303956 4.076458 33 H 3.337203 3.902758 7.419955 2.566508 2.075225 34 H 3.340736 2.314414 6.389755 3.352058 2.059551 35 H 4.386981 4.975517 6.949682 2.530019 5.200088 36 H 4.788847 3.939947 5.470880 3.111024 5.151854 37 H 3.828938 4.642494 7.093878 3.847500 5.928563 38 H 5.213343 4.583209 6.353572 0.972417 2.490298 39 H 6.455409 4.491477 4.493675 2.327223 3.854509 40 H 6.946831 2.570650 2.607926 5.835832 5.080871 41 H 8.349694 5.191227 2.597194 4.752423 5.398364 42 H 5.817871 3.137408 5.825298 4.845614 2.128279 43 H 2.453021 6.812877 11.102326 6.152039 6.678609 44 H 8.044371 6.180062 6.756056 4.636184 3.129739 45 H 4.441314 8.713340 12.665439 7.041074 8.074467 46 H 4.896157 7.381632 10.107008 3.877554 5.882230 47 H 6.782587 10.856082 14.515837 8.491313 9.721754 48 H 7.107836 9.839750 12.362703 6.143027 8.015063 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975947 2.255094 0.000000 9 N 7.611704 10.687342 12.755789 0.000000 10 C 3.201422 2.981324 4.423667 10.328573 0.000000 11 C 2.490732 4.472019 5.863865 10.043899 1.558509 12 C 3.545018 2.429676 3.603195 10.341721 1.548958 13 C 4.650872 3.361927 4.202151 11.775653 1.536026 14 C 3.033648 5.406669 6.925832 10.124806 2.553497 15 C 1.296962 4.929688 6.485447 8.868650 2.546496 16 C 5.508612 4.201144 4.381902 12.881063 2.574648 17 C 5.474177 3.649786 4.515809 12.163741 2.547978 18 C 1.379111 6.024206 7.797136 6.865033 4.409210 19 C 6.841475 5.096237 4.853273 14.179862 3.864427 20 C 6.813722 4.639376 4.973758 13.520317 3.842253 21 C 6.043883 2.199906 1.323092 12.288259 3.533510 22 C 2.313861 6.500629 7.980024 7.767282 4.790539 23 C 7.379799 5.254241 5.111405 14.446211 4.328699 24 C 2.457585 6.733448 8.662297 5.389545 5.512627 25 C 6.438314 1.321959 1.355227 11.791885 4.084919 26 C 3.735695 7.968335 9.812841 4.831762 6.815856 27 C 2.839500 6.454658 8.557856 4.833001 5.541334 28 C 4.873154 8.813185 10.737674 3.509159 7.908030 29 C 4.222190 7.466638 9.599743 3.510362 6.834928 30 C 5.068685 8.590580 10.641532 2.595248 7.917396 31 C 6.469992 9.720568 11.787196 1.159870 9.238589 32 H 3.327666 4.962018 5.977801 10.939021 2.141144 33 H 2.956163 2.719292 4.199481 9.354133 2.163953 34 H 3.981925 3.304716 3.917249 10.983799 2.197568 35 H 2.805743 5.332638 7.109188 9.341743 2.828501 36 H 4.067408 5.511464 6.830727 11.087144 2.770796 37 H 3.275174 6.411638 7.883458 10.193505 3.500324 38 H 3.766396 1.995256 4.085597 9.642699 1.934790 39 H 5.244094 3.549090 4.836425 11.459460 2.711754 40 H 7.577363 5.917086 5.377224 15.022886 4.726188 41 H 7.553303 5.225390 5.578951 13.927119 4.711021 42 H 6.368447 3.227688 2.152230 12.883823 3.923940 43 H 3.356289 7.348466 8.726851 7.732311 5.806780 44 H 7.160896 2.101082 2.149991 11.991554 4.924089 45 H 4.091012 8.426185 10.123718 5.633805 7.124231 46 H 2.469231 5.640097 7.810115 5.651285 4.737370 47 H 5.836281 9.794324 11.659168 3.490957 8.896552 48 H 4.854571 7.550546 9.738392 3.492778 7.147307 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897991 3.869878 2.494857 0.000000 16 C 3.169228 3.087478 1.393743 3.845148 4.491898 17 C 3.563919 3.640733 1.394828 3.624673 4.910501 18 C 3.672389 4.405061 5.888331 4.292725 2.217553 19 C 4.449001 4.387778 2.448857 4.867439 5.831146 20 C 4.741698 4.800285 2.438388 4.687058 6.166250 21 C 4.828880 2.528658 3.455444 6.032658 5.411110 22 C 3.915542 4.546479 6.180028 4.770698 2.436423 23 C 5.074825 5.075009 2.792775 5.196199 6.528082 24 C 4.939853 5.514915 7.018403 5.351121 3.585406 25 C 5.612361 3.474526 4.081998 6.530924 6.171118 26 C 6.159708 6.694693 8.324108 6.587909 4.722651 27 C 5.222593 5.699557 7.004529 5.437863 4.124355 28 C 7.352880 7.806983 9.420991 7.672584 5.972202 29 C 6.583863 6.969062 8.272501 6.705553 5.509122 30 C 7.536221 7.927430 9.399596 7.724825 6.301897 31 C 8.916897 9.250632 10.701089 9.038731 7.719117 32 H 1.093512 2.822673 2.633247 2.150218 2.110482 33 H 2.842508 1.091687 3.462192 4.181563 2.622863 34 H 2.745301 1.089040 2.864439 4.224429 3.066550 35 H 2.166711 4.187899 3.544117 1.090488 2.753590 36 H 2.171135 4.245989 2.706846 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726464 38 H 3.223910 2.423013 2.715583 3.777951 3.753974 39 H 3.749022 3.882304 2.129819 3.624653 4.935224 40 H 5.163138 5.067395 3.424257 5.650310 6.474469 41 H 5.621940 5.709000 3.422468 5.387548 7.021661 42 H 4.986075 2.864566 3.751015 6.271492 5.564704 43 H 4.950588 5.417272 7.179492 5.814165 3.496140 44 H 6.467930 4.457618 4.880136 7.254462 7.021466 45 H 6.339198 6.913932 8.605734 6.862304 4.846739 46 H 4.577654 5.051808 6.142402 4.721012 3.722654 47 H 8.289021 8.733379 10.412808 8.629346 6.866488 48 H 7.050420 7.368218 8.507822 7.059124 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628686 6.795000 0.000000 19 C 1.383807 2.782882 7.990391 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505472 4.151500 6.832477 4.226515 4.784567 22 C 6.653277 7.278620 1.367481 8.008336 8.548319 23 C 2.365040 2.384272 8.633725 1.386026 1.385010 24 C 7.897814 7.767530 1.475717 9.251508 9.140424 25 C 4.677941 4.178449 7.308243 5.290184 4.840802 26 C 9.121723 9.132132 2.510230 10.487133 10.499424 27 C 8.069272 7.525565 2.483456 9.376087 8.903926 28 C 10.310143 10.120154 3.780601 11.668344 11.500415 29 C 9.387525 8.690671 3.763104 10.676184 10.057466 30 C 10.430807 9.924651 4.269821 11.755870 11.302146 31 C 11.778263 11.143853 5.705175 13.088346 12.510932 32 H 2.753039 3.846067 4.310333 3.981413 4.816013 33 H 4.137739 4.473023 3.612506 5.461309 5.725204 34 H 2.924298 4.162960 4.688599 4.204461 5.161116 35 H 4.570957 3.833111 4.107385 5.593177 4.990927 36 H 3.385727 3.000785 5.355819 4.171933 3.851612 37 H 4.564654 4.627209 4.322431 5.532243 5.581785 38 H 3.997842 2.877105 4.909802 5.046643 4.191066 39 H 3.350239 1.082997 6.584817 3.865838 2.145908 40 H 2.151660 3.865253 8.645652 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405906 4.636657 7.082487 4.054135 5.150371 43 H 7.570231 8.315716 2.212043 8.914964 9.572486 44 H 5.562520 4.717717 8.035612 6.057886 5.271264 45 H 9.260549 9.533795 2.740515 10.626438 10.873826 46 H 7.291218 6.553966 2.671807 8.555942 7.924039 47 H 11.250147 11.155546 4.655327 12.615972 12.533513 48 H 9.712351 8.761014 4.630357 10.947217 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 4.794139 8.841913 0.000000 24 C 7.834549 2.538386 9.781431 0.000000 25 C 2.090525 7.713326 5.337676 8.010235 0.000000 26 C 8.959552 3.032859 11.088848 1.400356 9.212484 27 C 7.902212 3.763368 9.718287 1.400137 7.715954 28 C 9.988548 4.412962 12.186729 2.421563 10.029708 29 C 9.048637 4.946553 10.948255 2.421653 8.669414 30 C 10.029787 5.208998 12.124605 2.794299 9.784524 31 C 11.261018 6.620430 13.396130 4.229676 10.864033 32 H 4.832243 4.221902 4.843613 5.693700 5.970243 33 H 3.240224 3.838538 6.111538 4.607190 3.883932 34 H 2.645198 4.510109 5.149821 5.945766 4.135851 35 H 6.341657 4.878604 5.739957 4.914650 6.512256 36 H 6.020819 5.792184 4.341063 6.411261 6.495009 37 H 6.910524 4.658439 5.957323 5.393452 7.551776 38 H 3.706793 5.654372 5.090501 5.583097 3.187838 39 H 4.603447 7.258904 3.369686 7.386746 4.193885 40 H 4.714042 8.513590 2.161183 9.971242 6.017785 41 H 5.591586 9.418322 2.143918 9.810260 5.318354 42 H 1.080340 6.927829 4.875568 8.203993 3.149902 43 H 7.620465 1.079855 9.811906 2.943066 8.517470 44 H 3.134654 8.551699 5.900677 8.601814 1.080361 45 H 9.176189 2.746005 11.343094 2.161946 9.653900 46 H 7.212917 4.024197 8.803128 2.146125 6.907943 47 H 10.888826 5.076795 13.182742 3.404427 10.992142 48 H 9.315909 5.884824 11.089143 3.404744 8.698499 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146847 8.074008 7.525288 8.390098 33 H 5.748107 4.815086 6.820992 6.052726 6.952455 34 H 7.012056 6.349803 8.218349 7.659229 8.504298 35 H 6.209169 4.755824 7.159608 5.936198 7.043495 36 H 7.668911 6.417772 8.736811 7.655986 8.732611 37 H 6.493899 5.651886 7.607628 6.898523 7.785571 38 H 6.942343 5.169725 7.782329 6.244746 7.480578 39 H 8.779723 6.966945 9.660041 8.039438 9.332349 40 H 11.148922 10.203338 12.378849 11.530661 12.554997 41 H 11.191970 9.446555 12.120305 10.521559 11.816798 42 H 9.260750 8.437926 10.372174 9.642192 10.546294 43 H 2.930861 4.299475 4.259554 5.300440 5.284324 44 H 9.807616 8.157136 10.517470 8.991326 10.145447 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266358 3.314909 0.000000 34 H 9.868335 2.595268 1.778606 0.000000 35 H 8.292803 3.058508 4.276912 4.727833 0.000000 36 H 10.020011 2.493836 4.742110 4.532866 1.776047 37 H 9.104482 2.475474 4.896664 4.856706 1.774496 38 H 8.646932 4.034885 2.568280 3.478297 3.477093 39 H 10.482644 4.300074 4.508514 4.619365 3.513621 40 H 13.914154 4.513231 6.141343 4.679410 6.470416 41 H 12.962090 5.791056 6.572834 6.161489 5.545225 42 H 11.825910 4.755017 3.634101 2.541519 6.740110 43 H 6.624517 5.157613 4.669489 5.284474 5.936725 44 H 11.129613 6.907437 4.773919 5.187480 7.119727 45 H 4.583949 6.830182 6.005097 7.066108 6.642525 46 H 4.598456 5.585191 4.269312 5.814651 3.952149 47 H 2.675067 8.948873 7.736522 9.076981 8.160369 48 H 2.675714 8.056727 6.502890 8.162366 6.180740 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976561 4.813245 0.000000 39 H 3.139716 4.681568 2.399551 0.000000 40 H 4.982705 6.188855 6.023469 4.948185 0.000000 41 H 4.513190 6.280434 4.739077 2.495002 4.297512 42 H 6.247142 7.042437 4.523527 5.259534 4.309754 43 H 6.831120 5.625396 6.642770 8.316914 9.352791 44 H 7.182432 8.308151 3.712031 4.569575 6.816187 45 H 7.950371 6.657782 7.495613 9.291910 11.200527 46 H 5.623793 5.094749 4.210710 5.939496 9.435442 47 H 9.705751 8.494650 8.828911 10.721142 13.289289 48 H 7.925027 7.345135 6.299363 8.004443 11.858938 41 42 43 44 45 41 H 0.000000 42 H 6.047845 0.000000 43 H 10.461527 7.598402 0.000000 44 H 5.549810 4.165655 9.358802 0.000000 45 H 11.635810 9.355338 2.296800 10.330666 0.000000 46 H 8.422868 7.817767 4.765059 7.319346 4.294304 47 H 13.173601 11.225914 4.717128 11.489987 2.455646 48 H 10.456941 10.003193 6.316389 8.897160 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4184545350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3763215621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1433 726. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000401 -0.000003019 -0.000001994 2 9 0.000000311 -0.000001986 -0.000000412 3 9 -0.000000238 0.000001680 0.000000250 4 8 -0.000000196 0.000001440 0.000000491 5 7 0.000000387 -0.000000932 0.000002626 6 7 0.000000099 -0.000000366 -0.000001327 7 7 -0.000000037 0.000000536 0.000003613 8 7 0.000000222 -0.000000590 0.000004651 9 7 -0.000000301 0.000001748 -0.000000260 10 6 0.000000021 0.000000154 0.000000209 11 6 0.000000086 -0.000000357 -0.000001554 12 6 0.000000177 -0.000001141 0.000001278 13 6 -0.000000037 0.000000562 0.000000146 14 6 -0.000000183 0.000000996 -0.000002673 15 6 0.000000083 -0.000001053 -0.000001583 16 6 -0.000000014 -0.000000574 -0.000000013 17 6 -0.000000352 0.000002065 0.000000346 18 6 0.000000230 -0.000001298 -0.000001507 19 6 0.000000020 -0.000000178 -0.000000150 20 6 -0.000000445 0.000002419 0.000000497 21 6 0.000000192 -0.000001384 0.000003553 22 6 0.000000433 -0.000002736 -0.000001890 23 6 -0.000000139 0.000001305 0.000000213 24 6 0.000000047 -0.000000665 -0.000001263 25 6 -0.000000149 0.000000437 0.000004892 26 6 0.000000129 -0.000001510 -0.000001676 27 6 -0.000000145 0.000000809 -0.000000527 28 6 0.000000132 -0.000000935 -0.000001341 29 6 -0.000000348 0.000001477 -0.000000371 30 6 -0.000000134 0.000000571 -0.000000696 31 6 -0.000000031 0.000001290 -0.000000553 32 1 0.000000161 -0.000001226 -0.000001916 33 1 0.000000200 -0.000001287 0.000001381 34 1 0.000000351 -0.000002244 0.000000897 35 1 -0.000000316 0.000001885 -0.000002363 36 1 -0.000000284 0.000001497 -0.000002692 37 1 -0.000000145 0.000000613 -0.000003859 38 1 -0.000000222 0.000001593 0.000001632 39 1 -0.000000433 0.000002926 0.000000601 40 1 0.000000175 -0.000001077 -0.000000295 41 1 -0.000000531 0.000003619 0.000000697 42 1 0.000000381 -0.000002562 0.000003245 43 1 0.000000554 -0.000003753 -0.000001934 44 1 -0.000000131 0.000001361 0.000005660 45 1 0.000000386 -0.000002671 -0.000002154 46 1 -0.000000215 0.000001500 -0.000000306 47 1 0.000000236 -0.000001568 -0.000001700 48 1 -0.000000387 0.000002632 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000069 Search for a local minimum. Step number 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= -4.77D-11 DEPred=-3.17D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.12750472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40858 0.59142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 0.00000 0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 -0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 -0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 -0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92160 -0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89947 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.666214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707075 2.595536 2 9 0 -3.549911 -0.986277 1.770194 3 9 0 -6.992720 -0.953935 -1.394710 4 8 0 -0.814899 0.232501 -1.269197 5 7 0 -2.113628 2.018087 0.699684 6 7 0 1.554237 -1.055073 0.250587 7 7 0 -1.845310 2.724903 -0.422775 8 7 0 -3.653293 3.571423 0.626057 9 7 0 8.627963 0.998950 -1.668117 10 6 0 -1.513032 -0.224047 -0.137154 11 6 0 -0.879497 -1.583692 0.285872 12 6 0 -1.361807 0.816098 1.000607 13 6 0 -2.998512 -0.432732 -0.467575 14 6 0 -0.817878 -2.562540 -0.891183 15 6 0 0.487911 -1.412373 0.896648 16 6 0 -3.943215 -0.798731 0.489556 17 6 0 -3.470727 -0.253371 -1.767724 18 6 0 2.656787 -0.986606 1.076204 19 6 0 -5.286714 -0.979896 0.211867 20 6 0 -4.810241 -0.424938 -2.099541 21 6 0 -3.197544 2.528911 1.301358 22 6 0 2.414576 -1.304155 2.384065 23 6 0 -5.696297 -0.785251 -1.097875 24 6 0 3.951406 -0.574433 0.500169 25 6 0 -2.795540 3.643942 -0.420673 26 6 0 5.149807 -0.724855 1.208834 27 6 0 3.986538 -0.017624 -0.784009 28 6 0 6.354443 -0.319883 0.656959 29 6 0 5.185966 0.388832 -1.347095 30 6 0 6.375622 0.240314 -0.625649 31 6 0 7.621269 0.659657 -1.202559 32 1 0 -1.532480 -2.000836 1.057476 33 1 0 -0.306883 1.078896 1.099872 34 1 0 -1.726926 0.428193 1.950462 35 1 0 -0.157109 -2.177638 -1.668615 36 1 0 -1.813175 -2.713639 -1.315780 37 1 0 -0.436460 -3.528688 -0.552611 38 1 0 -1.008380 1.180269 -1.368670 39 1 0 -2.756857 0.021779 -2.534252 40 1 0 -5.984098 -1.260632 0.990640 41 1 0 -5.164502 -0.283295 -3.113221 42 1 0 -3.605985 2.119098 2.213698 43 1 0 3.099183 -1.310999 3.219143 44 1 0 -2.864403 4.390477 -1.198570 45 1 0 5.151012 -1.172940 2.196266 46 1 0 3.059628 0.093986 -1.333898 47 1 0 7.278061 -0.441035 1.211290 48 1 0 5.205164 0.821690 -2.340818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751839 4.676601 0.000000 4 O 4.602018 4.266568 6.291967 0.000000 5 N 5.072387 3.497871 6.084812 2.958295 0.000000 6 N 2.560201 5.325999 8.704465 3.095222 4.806167 7 N 5.961587 4.635476 6.401120 2.826702 1.353329 8 N 7.156743 4.700252 5.976131 4.774607 2.188342 9 N 9.349086 12.808736 15.744658 9.482312 11.046580 10 C 3.851475 2.892722 5.669317 1.406182 2.467424 11 C 2.835115 3.113073 6.371220 2.391855 3.829769 12 C 3.662304 2.937451 6.370066 2.406596 1.449333 13 C 5.013319 2.370245 4.133392 2.419359 2.855176 14 C 3.921591 4.126928 6.400767 2.820489 5.019161 15 C 1.745602 4.153149 7.837112 3.015595 4.309857 16 C 5.232678 1.352736 3.588039 3.734034 3.365413 17 C 6.249060 3.613902 3.610313 2.745546 3.617920 18 C 2.534771 6.245376 9.960897 4.363454 5.650382 19 C 6.540183 2.333433 2.343548 4.864215 4.392532 20 C 7.397009 4.108330 2.353686 4.133334 4.590833 21 C 5.939782 3.563779 5.813980 4.190257 1.340830 22 C 1.715963 6.004414 10.143915 5.112450 5.863367 23 C 7.495027 3.587925 1.340626 4.989310 4.891363 24 C 3.982236 7.619208 11.113437 5.147763 6.598910 25 C 7.097402 5.177635 6.301233 4.034955 2.088925 26 C 4.707195 8.721729 12.420623 6.529540 7.780775 27 C 4.968481 8.016252 11.036020 4.832367 6.599810 28 C 6.081088 9.988973 13.518806 7.444103 8.784996 29 C 6.286964 9.376777 12.252579 6.003407 7.754215 30 C 6.760401 10.284006 13.443595 7.219267 8.774073 31 C 8.191660 11.676541 14.704056 8.447238 10.011597 32 H 2.776258 2.367979 6.076465 3.303956 4.076456 33 H 3.337212 3.902755 7.419957 2.566506 2.075225 34 H 3.340738 2.314410 6.389760 3.352058 2.059550 35 H 4.386979 4.975525 6.949679 2.530018 5.200088 36 H 4.788845 3.939958 5.470875 3.111023 5.151854 37 H 3.828934 4.642505 7.093873 3.847500 5.928563 38 H 5.213350 4.583205 6.353568 0.972417 2.490301 39 H 6.455407 4.491477 4.493675 2.327223 3.854520 40 H 6.946834 2.570650 2.607926 5.835831 5.080865 41 H 8.349692 5.191227 2.597195 4.752422 5.398373 42 H 5.817872 3.137386 5.825299 4.845613 2.128278 43 H 2.453021 6.812881 11.102325 6.152042 6.678614 44 H 8.044379 6.180046 6.756050 4.636186 3.129739 45 H 4.441315 8.713348 12.665437 7.041079 8.074491 46 H 4.896155 7.381623 10.107004 3.877542 5.882194 47 H 6.782587 10.856087 14.515836 8.491317 9.721772 48 H 7.107834 9.839741 12.362700 6.143019 8.015033 6 7 8 9 10 6 N 0.000000 7 N 5.128212 0.000000 8 N 6.975946 2.255094 0.000000 9 N 7.611704 10.687340 12.755787 0.000000 10 C 3.201420 2.981325 4.423664 10.328570 0.000000 11 C 2.490732 4.472020 5.863862 10.043900 1.558509 12 C 3.545014 2.429676 3.603195 10.341713 1.548958 13 C 4.650870 3.361925 4.202146 11.775651 1.536026 14 C 3.033649 5.406670 6.925829 10.124809 2.553497 15 C 1.296962 4.929691 6.485447 8.868650 2.546496 16 C 5.508612 4.201137 4.381888 12.881061 2.574649 17 C 5.474173 3.649793 4.515813 12.163739 2.547977 18 C 1.379111 6.024210 7.797139 6.865033 4.409209 19 C 6.841474 5.096231 4.853259 14.179860 3.864427 20 C 6.813718 4.639381 4.973762 13.520315 3.842252 21 C 6.043880 2.199906 1.323092 12.288254 3.533508 22 C 2.313861 6.500637 7.980031 7.767281 4.790541 23 C 7.379797 5.254240 5.111400 14.446210 4.328699 24 C 2.457585 6.733451 8.662299 5.389545 5.512625 25 C 6.438315 1.321959 1.355227 11.791884 4.084918 26 C 3.735693 7.968352 9.812859 4.831762 6.815858 27 C 2.839502 6.454641 8.557836 4.833001 5.541327 28 C 4.873153 8.813200 10.737690 3.509159 7.908032 29 C 4.222192 7.466621 9.599725 3.510363 6.834922 30 C 5.068685 8.590579 10.641531 2.595248 7.917394 31 C 6.469992 9.720566 11.787194 1.159870 9.238586 32 H 3.327666 4.962017 5.977796 10.939021 2.141144 33 H 2.956160 2.719292 4.199482 9.354124 2.163953 34 H 3.981920 3.304716 3.917248 10.983789 2.197568 35 H 2.805743 5.332640 7.109186 9.341746 2.828501 36 H 4.067409 5.511464 6.830723 11.087147 2.770797 37 H 3.275175 6.411639 7.883455 10.193509 3.500323 38 H 3.766398 1.995259 4.085598 9.642700 1.934790 39 H 5.244089 3.549102 4.836437 11.459458 2.711754 40 H 7.577363 5.917077 5.377205 15.022884 4.726188 41 H 7.553298 5.225399 5.578961 13.927117 4.711021 42 H 6.368442 3.227688 2.152230 12.883816 3.923937 43 H 3.356289 7.348474 8.726859 7.732308 5.806782 44 H 7.160898 2.101082 2.149991 11.991556 4.924088 45 H 4.091008 8.426213 10.123750 5.633805 7.124235 46 H 2.469236 5.640060 7.810077 5.651285 4.737358 47 H 5.836279 9.794346 11.659194 3.490957 8.896556 48 H 4.854574 7.550516 9.738360 3.492778 7.147298 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910233 3.077449 0.000000 15 C 1.507383 2.897991 3.869877 2.494856 0.000000 16 C 3.169230 3.087477 1.393743 3.845152 4.491900 17 C 3.563914 3.640737 1.394828 3.624665 4.910497 18 C 3.672389 4.405060 5.888331 4.292724 2.217553 19 C 4.449001 4.387778 2.448857 4.867441 5.831146 20 C 4.741693 4.800290 2.438388 4.687050 6.166247 21 C 4.828877 2.528658 3.455441 6.032655 5.411108 22 C 3.915542 4.546482 6.180028 4.770696 2.436423 23 C 5.074823 5.075012 2.792775 5.196196 6.528081 24 C 4.939853 5.514911 7.018402 5.351121 3.585406 25 C 5.612360 3.474526 4.081994 6.530923 6.171120 26 C 6.159705 6.694700 8.324109 6.587900 4.722649 27 C 5.222596 5.699538 7.004524 5.437876 4.124357 28 C 7.352877 7.806988 9.420991 7.672577 5.972200 29 C 6.583865 6.969045 8.272497 6.705565 5.509123 30 C 7.536221 7.927423 9.399594 7.724826 6.301896 31 C 8.916897 9.250625 10.701087 9.038734 7.719117 32 H 1.093512 2.822673 2.633245 2.150218 2.110483 33 H 2.842509 1.091687 3.462193 4.181564 2.622865 34 H 2.745300 1.089039 2.864441 4.224428 3.066547 35 H 2.166711 4.187899 3.544116 1.090488 2.753590 36 H 2.171135 4.245990 2.706846 1.092579 3.447192 37 H 2.163873 4.705945 4.019488 1.092498 2.726464 38 H 3.223911 2.423015 2.715579 3.777950 3.753978 39 H 3.749016 3.882310 2.129819 3.624641 4.935219 40 H 5.163140 5.067394 3.424257 5.650314 6.474470 41 H 5.621934 5.709005 3.422468 5.387537 7.021656 42 H 4.986070 2.864565 3.751011 6.271487 5.564700 43 H 4.950589 5.417276 7.179493 5.814163 3.496140 44 H 6.467930 4.457618 4.880132 7.254461 7.021469 45 H 6.339192 6.913948 8.605736 6.862286 4.846735 46 H 4.577659 5.051776 6.142394 4.721036 3.722657 47 H 8.289018 8.733389 10.412810 8.629334 6.866486 48 H 7.050423 7.368193 8.507815 7.059143 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628686 6.794997 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505461 4.151505 6.832477 4.226506 4.784572 22 C 6.653279 7.278619 1.367481 8.008337 8.548317 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897814 7.767527 1.475717 9.251507 9.140421 25 C 4.677929 4.178454 7.308248 5.290173 4.840806 26 C 9.121725 9.132130 2.510230 10.487133 10.499421 27 C 8.069267 7.525561 2.483456 9.376083 8.903923 28 C 10.310144 10.120152 3.780601 11.668345 11.500413 29 C 9.387521 8.690667 3.763104 10.676180 10.057463 30 C 10.430805 9.924649 4.269821 11.755868 11.302144 31 C 11.778261 11.143850 5.705175 13.088344 12.510930 32 H 2.753040 3.846062 4.310334 3.981413 4.816007 33 H 4.137739 4.473025 3.612506 5.461309 5.725207 34 H 2.924299 4.162965 4.688595 4.204464 5.161122 35 H 4.570961 3.833104 4.107384 5.593179 4.990921 36 H 3.385733 3.000775 5.355818 4.171936 3.851603 37 H 4.564659 4.627200 4.322430 5.532246 5.581776 38 H 3.997837 2.877103 4.909807 5.046638 4.191063 39 H 3.350239 1.082997 6.584813 3.865838 2.145907 40 H 2.151660 3.865253 8.645653 1.082425 3.409625 41 H 3.838909 2.163361 8.900477 3.399471 1.083103 42 H 3.405894 4.636661 7.082485 4.054126 5.150376 43 H 7.570233 8.315716 2.212042 8.914965 9.572486 44 H 5.562508 4.717721 8.035618 6.057873 5.271267 45 H 9.260553 9.533793 2.740514 10.626440 10.873823 46 H 7.291210 6.553961 2.671806 8.555936 7.924035 47 H 11.250150 11.155545 4.655327 12.615974 12.533511 48 H 9.712344 8.761009 4.630357 10.947211 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 4.794138 8.841913 0.000000 24 C 7.834547 2.538386 9.781429 0.000000 25 C 2.090525 7.713335 5.337672 8.010239 0.000000 26 C 8.959566 3.032861 11.088847 1.400356 9.212504 27 C 7.902191 3.763365 9.718284 1.400137 7.715936 28 C 9.988560 4.412962 12.186728 2.421563 10.029725 29 C 9.048618 4.946550 10.948252 2.421653 8.669397 30 C 10.029782 5.208996 12.124603 2.794298 9.784524 31 C 11.261013 6.620428 13.396129 4.229675 10.864033 32 H 4.832239 4.221902 4.843609 5.693700 5.970240 33 H 3.240225 3.838544 6.111540 4.607186 3.883933 34 H 2.645197 4.510109 5.149826 5.945760 4.135851 35 H 6.341655 4.878602 5.739955 4.914650 6.512256 36 H 6.020816 5.792183 4.341060 6.411261 6.495006 37 H 6.910521 4.658436 5.957319 5.393453 7.551775 38 H 3.706794 5.654380 5.090497 5.583101 3.187840 39 H 4.603458 7.258902 3.369686 7.386743 4.193897 40 H 4.714029 8.513592 2.161183 9.971242 6.017770 41 H 5.591596 9.418320 2.143918 9.810257 5.318363 42 H 1.080340 6.927830 4.875568 8.203989 3.149902 43 H 7.620471 1.079855 9.811907 2.943065 8.517480 44 H 3.134654 8.551709 5.900671 8.601820 1.080361 45 H 9.176216 2.746009 11.343093 2.161946 9.653932 46 H 7.212880 4.024194 8.803123 2.146125 6.907906 47 H 10.888847 5.076796 13.182742 3.404427 10.992169 48 H 9.315877 5.884821 11.089140 3.404744 8.698468 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804704 6.146849 8.074006 7.525290 8.390098 33 H 5.748118 4.815063 6.820998 6.052704 6.952447 34 H 7.012060 6.349783 8.218351 7.659210 8.504289 35 H 6.209159 4.755838 7.159600 5.936211 7.043497 36 H 7.668902 6.417783 8.736804 7.655996 8.732612 37 H 6.493885 5.651904 7.607618 6.898539 7.785575 38 H 6.942355 5.169718 7.782339 6.244739 7.480580 39 H 8.779720 6.966941 9.660038 8.039434 9.332346 40 H 11.148924 10.203334 12.378851 11.530658 12.554995 41 H 11.191967 9.446552 12.120301 10.521557 11.816795 42 H 9.260762 8.437904 10.372183 9.642171 10.546288 43 H 2.930865 4.299470 4.259555 5.300435 5.284321 44 H 9.807639 8.157120 10.517490 8.991310 10.145450 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266350 3.314911 0.000000 34 H 9.868326 2.595268 1.778606 0.000000 35 H 8.292805 3.058508 4.276911 4.727832 0.000000 36 H 10.020014 2.493837 4.742111 4.532867 1.776047 37 H 9.104486 2.475474 4.896665 4.856705 1.774496 38 H 8.646934 4.034885 2.568282 3.478298 3.477093 39 H 10.482642 4.300067 4.508517 4.619371 3.513609 40 H 13.914152 4.513233 6.141343 4.679413 6.470420 41 H 12.962088 5.791049 6.572837 6.161496 5.545215 42 H 11.825903 4.755011 3.634102 2.541518 6.740106 43 H 6.624514 5.157614 4.669496 5.284474 5.936723 44 H 11.129615 6.907434 4.773920 5.187480 7.119727 45 H 4.583950 6.830177 6.005119 7.066121 6.642505 46 H 4.598456 5.585195 4.269272 5.814620 3.952178 47 H 2.675066 8.948870 7.736535 9.076988 8.160355 48 H 2.675715 8.056731 6.502859 8.162340 6.180761 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976558 4.813245 0.000000 39 H 3.139701 4.681556 2.399552 0.000000 40 H 4.982711 6.188860 6.023463 4.948185 0.000000 41 H 4.513177 6.280421 4.739075 2.495002 4.297511 42 H 6.247138 7.042431 4.523528 5.259543 4.309741 43 H 6.831119 5.625392 6.642779 8.316913 9.352794 44 H 7.182429 8.308150 3.712033 4.569588 6.816170 45 H 7.950353 6.657756 7.495630 9.291907 11.200531 46 H 5.623815 5.094782 4.210690 5.939491 9.435436 47 H 9.705740 8.494632 8.828925 10.721140 13.289292 48 H 7.925045 7.345162 6.299348 8.004439 11.858932 41 42 43 44 45 41 H 0.000000 42 H 6.047854 0.000000 43 H 10.461525 7.598405 0.000000 44 H 5.549819 4.165655 9.358813 0.000000 45 H 11.635805 9.355362 2.296810 10.330701 0.000000 46 H 8.422865 7.817730 4.765052 7.319310 4.294303 47 H 13.173597 11.225932 4.717132 11.490017 2.455647 48 H 10.456940 10.003161 6.316382 8.897128 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4186993493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3765663515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3393 3193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 1772. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000414 -0.000003033 -0.000002023 2 9 0.000000297 -0.000001990 -0.000000401 3 9 -0.000000377 0.000001697 0.000000211 4 8 -0.000000167 0.000001573 0.000000456 5 7 -0.000000058 -0.000000769 0.000002947 6 7 -0.000000049 -0.000000389 -0.000001341 7 7 0.000000142 0.000000493 0.000003271 8 7 0.000000349 -0.000000733 0.000004888 9 7 -0.000000222 0.000001769 -0.000000300 10 6 -0.000000022 0.000000120 0.000000137 11 6 0.000000057 -0.000000324 -0.000001538 12 6 0.000000233 -0.000001295 0.000001133 13 6 -0.000000193 0.000000535 0.000000213 14 6 -0.000000199 0.000000984 -0.000002681 15 6 0.000000208 -0.000001023 -0.000001624 16 6 0.000000229 -0.000000546 -0.000000129 17 6 -0.000000362 0.000002083 0.000000369 18 6 0.000000155 -0.000001252 -0.000001470 19 6 -0.000000156 -0.000000191 -0.000000198 20 6 -0.000000364 0.000002457 0.000000449 21 6 0.000000234 -0.000001417 0.000003546 22 6 0.000000412 -0.000002784 -0.000001755 23 6 -0.000000030 0.000001268 0.000000302 24 6 0.000000082 -0.000000701 -0.000001278 25 6 -0.000000189 0.000000487 0.000004876 26 6 0.000000291 -0.000001353 -0.000001597 27 6 -0.000000130 0.000000735 -0.000000708 28 6 0.000000076 -0.000000717 -0.000001553 29 6 0.000000024 0.000001335 -0.000000254 30 6 0.000000018 0.000000618 -0.000000789 31 6 -0.000000492 0.000001156 -0.000000340 32 1 0.000000194 -0.000001266 -0.000001896 33 1 0.000000225 -0.000001256 0.000001371 34 1 0.000000347 -0.000002249 0.000000926 35 1 -0.000000331 0.000001878 -0.000002332 36 1 -0.000000267 0.000001501 -0.000002676 37 1 -0.000000141 0.000000606 -0.000003861 38 1 -0.000000151 0.000001536 0.000001678 39 1 -0.000000445 0.000002926 0.000000657 40 1 0.000000196 -0.000001082 -0.000000266 41 1 -0.000000554 0.000003620 0.000000709 42 1 0.000000416 -0.000002466 0.000003130 43 1 0.000000561 -0.000003756 -0.000001944 44 1 -0.000000126 0.000001365 0.000005642 45 1 0.000000349 -0.000002558 -0.000002087 46 1 -0.000000240 0.000001377 -0.000000350 47 1 0.000000164 -0.000001449 -0.000001646 48 1 -0.000000410 0.000002481 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000131 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= -1.36D-12 DEPred=-2.67D-11 R= 5.12D-02 Trust test= 5.12D-02 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.39649491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35671 0.64329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 -0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -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 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.620924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707072 2.595535 2 9 0 -3.549908 -0.986303 1.770189 3 9 0 -6.992723 -0.953927 -1.394708 4 8 0 -0.814900 0.232502 -1.269195 5 7 0 -2.113630 2.018084 0.699686 6 7 0 1.554238 -1.055075 0.250585 7 7 0 -1.845306 2.724902 -0.422771 8 7 0 -3.653289 3.571426 0.626059 9 7 0 8.627965 0.998946 -1.668120 10 6 0 -1.513033 -0.224050 -0.137154 11 6 0 -0.879496 -1.583694 0.285870 12 6 0 -1.361811 0.816093 1.000609 13 6 0 -2.998513 -0.432734 -0.467576 14 6 0 -0.817876 -2.562540 -0.891187 15 6 0 0.487912 -1.412374 0.896646 16 6 0 -3.943214 -0.798744 0.489554 17 6 0 -3.470731 -0.253358 -1.767722 18 6 0 2.656787 -0.986604 1.076203 19 6 0 -5.286714 -0.979906 0.211865 20 6 0 -4.810246 -0.424922 -2.099537 21 6 0 -3.197545 2.528910 1.301359 22 6 0 2.414575 -1.304149 2.384065 23 6 0 -5.696299 -0.785247 -1.097874 24 6 0 3.951406 -0.574433 0.500168 25 6 0 -2.795534 3.643944 -0.420669 26 6 0 5.149805 -0.724833 1.208843 27 6 0 3.986542 -0.017647 -0.784020 28 6 0 6.354441 -0.319862 0.656968 29 6 0 5.185971 0.388808 -1.347105 30 6 0 6.375623 0.240312 -0.625650 31 6 0 7.621270 0.659654 -1.202561 32 1 0 -1.532478 -2.000842 1.057473 33 1 0 -0.306887 1.078890 1.099879 34 1 0 -1.726934 0.428186 1.950462 35 1 0 -0.157108 -2.177637 -1.668618 36 1 0 -1.813173 -2.713640 -1.315784 37 1 0 -0.436457 -3.528689 -0.552617 38 1 0 -1.008376 1.180272 -1.368662 39 1 0 -2.756862 0.021802 -2.534247 40 1 0 -5.984096 -1.260652 0.990637 41 1 0 -5.164510 -0.283266 -3.113215 42 1 0 -3.605990 2.119097 2.213697 43 1 0 3.099180 -1.310992 3.219144 44 1 0 -2.864392 4.390480 -1.198565 45 1 0 5.151007 -1.172898 2.196284 46 1 0 3.059635 0.093947 -1.333915 47 1 0 7.278056 -0.440997 1.211306 48 1 0 5.205171 0.821648 -2.340837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447068 0.000000 3 F 8.751840 4.676601 0.000000 4 O 4.602015 4.266569 6.291969 0.000000 5 N 5.072381 3.497886 6.084808 2.958293 0.000000 6 N 2.560201 5.325996 8.704469 3.095223 4.806169 7 N 5.961578 4.635491 6.401121 2.826699 1.353329 8 N 7.156738 4.700278 5.976131 4.774605 2.188342 9 N 9.349086 12.808738 15.744662 9.482314 11.046584 10 C 3.851472 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113065 6.371224 2.391855 3.829770 12 C 3.662299 2.937457 6.370062 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419360 2.855176 14 C 3.921593 4.126916 6.400774 2.820490 5.019161 15 C 1.745602 4.153143 7.837116 3.015594 4.309856 16 C 5.232674 1.352736 3.588040 3.734035 3.365421 17 C 6.249062 3.613902 3.610313 2.745547 3.617910 18 C 2.534771 6.245372 9.960900 4.363454 5.650380 19 C 6.540181 2.333433 2.343548 4.864216 4.392537 20 C 7.397011 4.108330 2.353686 4.133336 4.590824 21 C 5.939778 3.563802 5.813976 4.190255 1.340830 22 C 1.715963 6.004408 10.143916 5.112447 5.863361 23 C 7.495027 3.587925 1.340626 4.989311 4.891360 24 C 3.982236 7.619206 11.113440 5.147764 6.598910 25 C 7.097394 5.177656 6.301236 4.034952 2.088925 26 C 4.707195 8.721724 12.420626 6.529538 7.780766 27 C 4.968482 8.016255 11.036024 4.832371 6.599824 28 C 6.081088 9.988970 13.518809 7.444102 8.784990 29 C 6.286965 9.376781 12.252583 6.003411 7.754229 30 C 6.760402 10.284007 13.443599 7.219269 8.774076 31 C 8.191661 11.676542 14.704060 8.447240 10.011601 32 H 2.776258 2.367968 6.076471 3.303956 4.076458 33 H 3.337202 3.902758 7.419954 2.566508 2.075225 34 H 3.340736 2.314414 6.389753 3.352058 2.059551 35 H 4.386981 4.975516 6.949685 2.530019 5.200088 36 H 4.788847 3.939945 5.470882 3.111024 5.151854 37 H 3.828939 4.642491 7.093880 3.847501 5.928563 38 H 5.213341 4.583210 6.353574 0.972417 2.490297 39 H 6.455410 4.491477 4.493675 2.327223 3.854505 40 H 6.946830 2.570650 2.607926 5.835832 5.080873 41 H 8.349696 5.191227 2.597194 4.752424 5.398360 42 H 5.817873 3.137412 5.825292 4.845613 2.128279 43 H 2.453021 6.812875 11.102326 6.152039 6.678608 44 H 8.044370 6.180067 6.756055 4.636183 3.129739 45 H 4.441315 8.713340 12.665439 7.041075 8.074474 46 H 4.896157 7.381629 10.107009 3.877551 5.882219 47 H 6.782587 10.856082 14.515838 8.491315 9.721760 48 H 7.107835 9.839747 12.362704 6.143026 8.015054 6 7 8 9 10 6 N 0.000000 7 N 5.128210 0.000000 8 N 6.975947 2.255094 0.000000 9 N 7.611704 10.687339 12.755787 0.000000 10 C 3.201422 2.981325 4.423666 10.328573 0.000000 11 C 2.490732 4.472019 5.863865 10.043900 1.558509 12 C 3.545018 2.429676 3.603195 10.341720 1.548958 13 C 4.650872 3.361928 4.202150 11.775653 1.536027 14 C 3.033649 5.406669 6.925831 10.124808 2.553497 15 C 1.296962 4.929687 6.485447 8.868650 2.546496 16 C 5.508611 4.201147 4.381904 12.881063 2.574649 17 C 5.474179 3.649785 4.515804 12.163743 2.547978 18 C 1.379111 6.024204 7.797136 6.865033 4.409210 19 C 6.841475 5.096240 4.853273 14.179862 3.864427 20 C 6.813724 4.639375 4.973752 13.520319 3.842253 21 C 6.043883 2.199906 1.323092 12.288258 3.533509 22 C 2.313861 6.500628 7.980024 7.767282 4.790539 23 C 7.379800 5.254242 5.111402 14.446213 4.328699 24 C 2.457585 6.733446 8.662297 5.389545 5.512627 25 C 6.438313 1.321959 1.355227 11.791881 4.084919 26 C 3.735695 7.968337 9.812845 4.831762 6.815857 27 C 2.839501 6.454651 8.557849 4.833001 5.541333 28 C 4.873154 8.813187 10.737678 3.509159 7.908031 29 C 4.222190 7.466631 9.599736 3.510362 6.834927 30 C 5.068685 8.590577 10.641531 2.595248 7.917397 31 C 6.469993 9.720565 11.787194 1.159870 9.238589 32 H 3.327666 4.962019 5.977802 10.939021 2.141144 33 H 2.956163 2.719292 4.199481 9.354132 2.163953 34 H 3.981926 3.304716 3.917249 10.983798 2.197568 35 H 2.805743 5.332638 7.109187 9.341745 2.828501 36 H 4.067408 5.511464 6.830727 11.087146 2.770796 37 H 3.275175 6.411638 7.883458 10.193507 3.500324 38 H 3.766395 1.995254 4.085595 9.642697 1.934790 39 H 5.244096 3.549086 4.836418 11.459463 2.711754 40 H 7.577362 5.917089 5.377226 15.022885 4.726188 41 H 7.553305 5.225388 5.578943 13.927122 4.711022 42 H 6.368448 3.227688 2.152230 12.883823 3.923940 43 H 3.356289 7.348464 8.726851 7.732310 5.806780 44 H 7.160894 2.101082 2.149990 11.991549 4.924089 45 H 4.091011 8.426190 10.123727 5.633805 7.124232 46 H 2.469233 5.640084 7.810102 5.651285 4.737368 47 H 5.836280 9.794328 11.659175 3.490957 8.896554 48 H 4.854572 7.550535 9.738381 3.492778 7.147306 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526385 2.528622 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897991 3.869878 2.494857 0.000000 16 C 3.169227 3.087478 1.393743 3.845147 4.491898 17 C 3.563921 3.640731 1.394828 3.624676 4.910502 18 C 3.672389 4.405061 5.888332 4.292725 2.217553 19 C 4.449001 4.387778 2.448857 4.867439 5.831146 20 C 4.741700 4.800284 2.438388 4.687061 6.166251 21 C 4.828880 2.528658 3.455443 6.032657 5.411110 22 C 3.915542 4.546479 6.180027 4.770698 2.436423 23 C 5.074826 5.075008 2.792775 5.196201 6.528083 24 C 4.939853 5.514915 7.018404 5.351121 3.585406 25 C 5.612361 3.474526 4.081998 6.530923 6.171117 26 C 6.159707 6.694696 8.324109 6.587906 4.722650 27 C 5.222594 5.699553 7.004529 5.437867 4.124356 28 C 7.352879 7.806986 9.420992 7.672583 5.972201 29 C 6.583864 6.969059 8.272501 6.705557 5.509123 30 C 7.536221 7.927429 9.399597 7.724826 6.301897 31 C 8.916898 9.250631 10.701089 9.038733 7.719117 32 H 1.093512 2.822673 2.633247 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181563 2.622863 34 H 2.745301 1.089040 2.864438 4.224429 3.066551 35 H 2.166711 4.187899 3.544118 1.090488 2.753590 36 H 2.171135 4.245989 2.706846 1.092579 3.447192 37 H 2.163873 4.705946 4.019490 1.092498 2.726465 38 H 3.223910 2.423012 2.715584 3.777952 3.753973 39 H 3.749024 3.882303 2.129819 3.624657 4.935226 40 H 5.163138 5.067394 3.424257 5.650309 6.474468 41 H 5.621942 5.708998 3.422469 5.387553 7.021662 42 H 4.986075 2.864566 3.751012 6.271492 5.564705 43 H 4.950588 5.417272 7.179492 5.814166 3.496140 44 H 6.467930 4.457618 4.880137 7.254461 7.021465 45 H 6.339196 6.913937 8.605735 6.862299 4.846737 46 H 4.577656 5.051800 6.142401 4.721020 3.722656 47 H 8.289020 8.733383 10.412809 8.629342 6.866487 48 H 7.050421 7.368212 8.507821 7.059130 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.795001 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505473 4.151495 6.832477 4.226514 4.784561 22 C 6.653277 7.278621 1.367481 8.008335 8.548319 23 C 2.365040 2.384272 8.633725 1.386026 1.385010 24 C 7.897814 7.767531 1.475717 9.251508 9.140425 25 C 4.677943 4.178445 7.308242 5.290186 4.840798 26 C 9.121723 9.132134 2.510230 10.487133 10.499425 27 C 8.069271 7.525567 2.483456 9.376087 8.903928 28 C 10.310143 10.120156 3.780601 11.668345 11.500417 29 C 9.387524 8.690672 3.763104 10.676184 10.057468 30 C 10.430807 9.924653 4.269821 11.755870 11.302148 31 C 11.778263 11.143855 5.705175 13.088347 12.510934 32 H 2.753038 3.846069 4.310333 3.981413 4.816014 33 H 4.137739 4.473022 3.612505 5.461308 5.725203 34 H 2.924297 4.162958 4.688600 4.204460 5.161114 35 H 4.570957 3.833114 4.107385 5.593177 4.990931 36 H 3.385726 3.000788 5.355819 4.171934 3.851616 37 H 4.564653 4.627212 4.322431 5.532243 5.581788 38 H 3.997843 2.877106 4.909800 5.046645 4.191067 39 H 3.350239 1.082997 6.584819 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405905 4.636651 7.082489 4.054132 5.150364 43 H 7.570230 8.315717 2.212043 8.914963 9.572487 44 H 5.562523 4.717714 8.035610 6.057889 5.271261 45 H 9.260550 9.533796 2.740514 10.626438 10.873827 46 H 7.291216 6.553967 2.671806 8.555942 7.924041 47 H 11.250148 11.155548 4.655327 12.615973 12.533515 48 H 9.712350 8.761015 4.630356 10.947216 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 4.794135 8.841913 0.000000 24 C 7.834549 2.538386 9.781432 0.000000 25 C 2.090525 7.713325 5.337675 8.010234 0.000000 26 C 8.959556 3.032860 11.088848 1.400356 9.212487 27 C 7.902206 3.763367 9.718288 1.400137 7.715946 28 C 9.988552 4.412962 12.186730 2.421563 10.029710 29 C 9.048632 4.946552 10.948256 2.421653 8.669406 30 C 10.029786 5.208997 12.124606 2.794299 9.784521 31 C 11.261017 6.620429 13.396132 4.229676 10.864030 32 H 4.832244 4.221902 4.843614 5.693700 5.970244 33 H 3.240224 3.838537 6.111537 4.607190 3.883932 34 H 2.645198 4.510110 5.149819 5.945767 4.135851 35 H 6.341657 4.878604 5.739959 4.914651 6.512255 36 H 6.020819 5.792185 4.341066 6.411261 6.495008 37 H 6.910524 4.658440 5.957324 5.393453 7.551775 38 H 3.706791 5.654370 5.090503 5.583095 3.187836 39 H 4.603441 7.258905 3.369686 7.386748 4.193879 40 H 4.714043 8.513589 2.161183 9.971242 6.017788 41 H 5.591579 9.418323 2.143918 9.810262 5.318349 42 H 1.080340 6.927831 4.875562 8.203994 3.149902 43 H 7.620466 1.079855 9.811906 2.943066 8.517469 44 H 3.134654 8.551698 5.900677 8.601812 1.080361 45 H 9.176198 2.746006 11.343095 2.161946 9.653907 46 H 7.212906 4.024196 8.803129 2.146125 6.907930 47 H 10.888833 5.076795 13.182743 3.404427 10.992147 48 H 9.315899 5.884823 11.089145 3.404744 8.698487 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804705 6.146848 8.074007 7.525289 8.390098 33 H 5.748111 4.815081 6.820995 6.052721 6.952454 34 H 7.012060 6.349800 8.218352 7.659226 8.504298 35 H 6.209166 4.755829 7.159606 5.936203 7.043496 36 H 7.668908 6.417776 8.736810 7.655990 8.732612 37 H 6.493895 5.651892 7.607626 6.898528 7.785573 38 H 6.942344 5.169721 7.782329 6.244742 7.480577 39 H 8.779725 6.966947 9.660043 8.039440 9.332352 40 H 11.148922 10.203337 12.378849 11.530661 12.554996 41 H 11.191972 9.446558 12.120307 10.521562 11.816801 42 H 9.260756 8.437921 10.372179 9.642188 10.546295 43 H 2.930862 4.299473 4.259555 5.300438 5.284323 44 H 9.807619 8.157127 10.517471 8.991317 10.145443 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266358 3.314909 0.000000 34 H 9.868335 2.595269 1.778606 0.000000 35 H 8.292804 3.058508 4.276913 4.727833 0.000000 36 H 10.020013 2.493836 4.742110 4.532866 1.776047 37 H 9.104483 2.475473 4.896664 4.856706 1.774496 38 H 8.646931 4.034885 2.568279 3.478296 3.477094 39 H 10.482647 4.300076 4.508513 4.619363 3.513626 40 H 13.914154 4.513230 6.141343 4.679409 6.470416 41 H 12.962093 5.791058 6.572833 6.161487 5.545229 42 H 11.825910 4.755018 3.634102 2.541520 6.740109 43 H 6.624516 5.157613 4.669488 5.284474 5.936725 44 H 11.129608 6.907438 4.773919 5.187481 7.119726 45 H 4.583949 6.830180 6.005104 7.066114 6.642519 46 H 4.598456 5.585193 4.269302 5.814644 3.952158 47 H 2.675067 8.948871 7.736527 9.076986 8.160365 48 H 2.675714 8.056729 6.502883 8.162361 6.180747 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976562 4.813246 0.000000 39 H 3.139720 4.681573 2.399552 0.000000 40 H 4.982705 6.188854 6.023470 4.948185 0.000000 41 H 4.513195 6.280439 4.739078 2.495002 4.297511 42 H 6.247141 7.042436 4.523526 5.259528 4.309752 43 H 6.831121 5.625397 6.642768 8.316915 9.352790 44 H 7.182431 8.308150 3.712030 4.569569 6.816191 45 H 7.950366 6.657775 7.495615 9.291912 11.200527 46 H 5.623800 5.094760 4.210703 5.939498 9.435441 47 H 9.705748 8.494645 8.828913 10.721145 13.289289 48 H 7.925033 7.345144 6.299357 8.004445 11.858937 41 42 43 44 45 41 H 0.000000 42 H 6.047836 0.000000 43 H 10.461528 7.598404 0.000000 44 H 5.549805 4.165655 9.358799 0.000000 45 H 11.635812 9.355348 2.296804 10.330673 0.000000 46 H 8.422871 7.817758 4.765057 7.319331 4.294303 47 H 13.173603 11.225922 4.717129 11.489992 2.455646 48 H 10.456945 10.003185 6.316386 8.897145 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4185058367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3763728610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 6.88D-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 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000462 -0.000002988 -0.000001966 2 9 0.000000301 -0.000001986 -0.000000373 3 9 -0.000000222 0.000001654 0.000000251 4 8 -0.000000238 0.000001388 0.000000545 5 7 0.000000100 -0.000000735 0.000002858 6 7 0.000000053 -0.000000301 -0.000001419 7 7 -0.000000061 0.000000437 0.000003492 8 7 0.000000202 -0.000000806 0.000004897 9 7 -0.000000291 0.000001759 -0.000000254 10 6 -0.000000025 0.000000139 0.000000039 11 6 -0.000000002 -0.000000338 -0.000001583 12 6 0.000000204 -0.000001166 0.000001327 13 6 -0.000000062 0.000000571 0.000000096 14 6 -0.000000197 0.000001024 -0.000002688 15 6 0.000000118 -0.000001086 -0.000001570 16 6 0.000000063 -0.000000502 -0.000000144 17 6 -0.000000250 0.000002008 0.000000483 18 6 0.000000184 -0.000001310 -0.000001462 19 6 0.000000077 -0.000000172 -0.000000025 20 6 -0.000000354 0.000002425 0.000000457 21 6 0.000000229 -0.000001425 0.000003586 22 6 0.000000394 -0.000002826 -0.000001823 23 6 -0.000000271 0.000001344 0.000000159 24 6 0.000000101 -0.000000646 -0.000001225 25 6 0.000000015 0.000000557 0.000004736 26 6 0.000000204 -0.000001516 -0.000001634 27 6 -0.000000114 0.000000838 -0.000000627 28 6 0.000000108 -0.000000869 -0.000001370 29 6 -0.000000248 0.000001438 -0.000000382 30 6 -0.000000107 0.000000601 -0.000000738 31 6 -0.000000174 0.000001230 -0.000000495 32 1 0.000000162 -0.000001206 -0.000001913 33 1 0.000000241 -0.000001283 0.000001398 34 1 0.000000348 -0.000002216 0.000000905 35 1 -0.000000319 0.000001884 -0.000002368 36 1 -0.000000257 0.000001506 -0.000002682 37 1 -0.000000140 0.000000608 -0.000003859 38 1 -0.000000242 0.000001538 0.000001613 39 1 -0.000000434 0.000002878 0.000000600 40 1 0.000000143 -0.000001051 -0.000000283 41 1 -0.000000538 0.000003580 0.000000675 42 1 0.000000473 -0.000002494 0.000003127 43 1 0.000000550 -0.000003763 -0.000001946 44 1 -0.000000147 0.000001390 0.000005607 45 1 0.000000375 -0.000002625 -0.000002146 46 1 -0.000000233 0.000001454 -0.000000335 47 1 0.000000215 -0.000001526 -0.000001675 48 1 -0.000000395 0.000002582 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000001546 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 0.000000037 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -3.96D-11 DEPred=-4.62D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.47672213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93971 0.06029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 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3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.327895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707082 2.595530 2 9 0 -3.549911 -0.986264 1.770195 3 9 0 -6.992721 -0.953930 -1.394708 4 8 0 -0.814900 0.232501 -1.269201 5 7 0 -2.113626 2.018085 0.699687 6 7 0 1.554237 -1.055076 0.250584 7 7 0 -1.845316 2.724901 -0.422774 8 7 0 -3.653289 3.571423 0.626074 9 7 0 8.627963 0.998955 -1.668112 10 6 0 -1.513032 -0.224048 -0.137157 11 6 0 -0.879497 -1.583693 0.285866 12 6 0 -1.361802 0.816096 1.000604 13 6 0 -2.998512 -0.432730 -0.467577 14 6 0 -0.817878 -2.562539 -0.891191 15 6 0 0.487911 -1.412377 0.896643 16 6 0 -3.943216 -0.798723 0.489557 17 6 0 -3.470727 -0.253375 -1.767727 18 6 0 2.656786 -0.986609 1.076202 19 6 0 -5.286715 -0.979886 0.211869 20 6 0 -4.810241 -0.424941 -2.099542 21 6 0 -3.197536 2.528910 1.301372 22 6 0 2.414574 -1.304160 2.384062 23 6 0 -5.696298 -0.785246 -1.097874 24 6 0 3.951405 -0.574435 0.500169 25 6 0 -2.795546 3.643941 -0.420663 26 6 0 5.149804 -0.724836 1.208843 27 6 0 3.986541 -0.017645 -0.784018 28 6 0 6.354439 -0.319863 0.656970 29 6 0 5.185969 0.388813 -1.347102 30 6 0 6.375622 0.240315 -0.625647 31 6 0 7.621269 0.659661 -1.202555 32 1 0 -1.532481 -2.000839 1.057468 33 1 0 -0.306878 1.078894 1.099865 34 1 0 -1.726916 0.428190 1.950461 35 1 0 -0.157109 -2.177636 -1.668622 36 1 0 -1.813175 -2.713637 -1.315790 37 1 0 -0.436461 -3.528688 -0.552621 38 1 0 -1.008384 1.180269 -1.368674 39 1 0 -2.756856 0.021770 -2.534256 40 1 0 -5.984100 -1.260617 0.990644 41 1 0 -5.164502 -0.283303 -3.113223 42 1 0 -3.605969 2.119097 2.213715 43 1 0 3.099179 -1.311007 3.219140 44 1 0 -2.864415 4.390476 -1.198560 45 1 0 5.151006 -1.172906 2.196282 46 1 0 3.059634 0.093950 -1.333913 47 1 0 7.278055 -0.440999 1.211308 48 1 0 5.205170 0.821656 -2.340832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602020 4.266568 6.291967 0.000000 5 N 5.072384 3.497859 6.084812 2.958297 0.000000 6 N 2.560201 5.326001 8.704465 3.095224 4.806166 7 N 5.961589 4.635462 6.401111 2.826703 1.353329 8 N 7.156738 4.700235 5.976134 4.774612 2.188342 9 N 9.349086 12.808734 15.744659 9.482313 11.046576 10 C 3.851474 2.892723 5.669317 1.406182 2.467424 11 C 2.835115 3.113079 6.371219 2.391855 3.829769 12 C 3.662302 2.937447 6.370067 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855175 14 C 3.921591 4.126938 6.400769 2.820488 5.019161 15 C 1.745602 4.153152 7.837112 3.015596 4.309856 16 C 5.232677 1.352736 3.588039 3.734034 3.365407 17 C 6.249057 3.613902 3.610313 2.745546 3.617926 18 C 2.534771 6.245376 9.960896 4.363456 5.650379 19 C 6.540182 2.333433 2.343548 4.864214 4.392527 20 C 7.397005 4.108330 2.353686 4.133334 4.590838 21 C 5.939775 3.563764 5.813988 4.190261 1.340830 22 C 1.715963 6.004413 10.143913 5.112452 5.863363 23 C 7.495024 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619207 11.113437 5.147765 6.598907 25 C 7.097401 5.177618 6.301227 4.034959 2.088925 26 C 4.707195 8.721725 12.420623 6.529539 7.780763 27 C 4.968482 8.016254 11.036021 4.832371 6.599819 28 C 6.081088 9.988970 13.518806 7.444103 8.784985 29 C 6.286965 9.376779 12.252580 6.003410 7.754222 30 C 6.760402 10.284005 13.443596 7.219268 8.774070 31 C 8.191660 11.676539 14.704057 8.447239 10.011594 32 H 2.776258 2.367988 6.076463 3.303956 4.076456 33 H 3.337215 3.902754 7.419958 2.566504 2.075225 34 H 3.340730 2.314408 6.389766 3.352057 2.059550 35 H 4.386979 4.975533 6.949682 2.530018 5.200089 36 H 4.788846 3.939971 5.470877 3.111021 5.151855 37 H 3.828934 4.642517 7.093873 3.847499 5.928563 38 H 5.213354 4.583200 6.353564 0.972417 2.490304 39 H 6.455403 4.491477 4.493675 2.327222 3.854530 40 H 6.946833 2.570650 2.607926 5.835831 5.080857 41 H 8.349688 5.191227 2.597195 4.752422 5.398381 42 H 5.817861 3.137374 5.825315 4.845617 2.128278 43 H 2.453021 6.812878 11.102322 6.152044 6.678611 44 H 8.044380 6.180028 6.756039 4.636190 3.129739 45 H 4.441314 8.713343 12.665436 7.041078 8.074472 46 H 4.896157 7.381628 10.107007 3.877550 5.882214 47 H 6.782587 10.856082 14.515835 8.491316 9.721755 48 H 7.107835 9.839744 12.362702 6.143024 8.015047 6 7 8 9 10 6 N 0.000000 7 N 5.128216 0.000000 8 N 6.975946 2.255094 0.000000 9 N 7.611704 10.687345 12.755785 0.000000 10 C 3.201420 2.981323 4.423666 10.328569 0.000000 11 C 2.490732 4.472020 5.863863 10.043899 1.558509 12 C 3.545011 2.429676 3.603195 10.341707 1.548958 13 C 4.650870 3.361920 4.202148 11.775650 1.536026 14 C 3.033649 5.406669 6.925831 10.124810 2.553497 15 C 1.296962 4.929694 6.485446 8.868650 2.546496 16 C 5.508613 4.201126 4.381880 12.881061 2.574649 17 C 5.474173 3.649793 4.515827 12.163740 2.547977 18 C 1.379111 6.024215 7.797136 6.865033 4.409209 19 C 6.841475 5.096218 4.853252 14.179860 3.864427 20 C 6.813718 4.639379 4.973776 13.520317 3.842252 21 C 6.043878 2.199906 1.323091 12.288247 3.533510 22 C 2.313861 6.500641 7.980025 7.767281 4.790540 23 C 7.379797 5.254232 5.111404 14.446211 4.328699 24 C 2.457585 6.733456 8.662296 5.389545 5.512625 25 C 6.438319 1.321959 1.355227 11.791889 4.084918 26 C 3.735695 7.968348 9.812844 4.831762 6.815855 27 C 2.839500 6.454658 8.557848 4.833001 5.541329 28 C 4.873154 8.813196 10.737676 3.509159 7.908029 29 C 4.222190 7.466637 9.599736 3.510363 6.834923 30 C 5.068685 8.590585 10.641529 2.595248 7.917393 31 C 6.469992 9.720571 11.787192 1.159870 9.238585 32 H 3.327666 4.962016 5.977795 10.939021 2.141144 33 H 2.956156 2.719294 4.199482 9.354116 2.163952 34 H 3.981912 3.304716 3.917248 10.983778 2.197569 35 H 2.805744 5.332640 7.109190 9.341747 2.828501 36 H 4.067409 5.511461 6.830727 11.087148 2.770797 37 H 3.275176 6.411639 7.883457 10.193511 3.500324 38 H 3.766403 1.995261 4.085604 9.642704 1.934789 39 H 5.244087 3.549109 4.836457 11.459459 2.711753 40 H 7.577365 5.917062 5.377192 15.022884 4.726188 41 H 7.553297 5.225400 5.578980 13.927119 4.711021 42 H 6.368436 3.227688 2.152230 12.883803 3.923941 43 H 3.356289 7.348479 8.726853 7.732310 5.806781 44 H 7.160903 2.101082 2.149991 11.991566 4.924088 45 H 4.091011 8.426202 10.123726 5.633805 7.124231 46 H 2.469232 5.640089 7.810103 5.651285 4.737364 47 H 5.836280 9.794337 11.659173 3.490957 8.896552 48 H 4.854572 7.550539 9.738380 3.492778 7.147301 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897989 3.869877 2.494857 0.000000 16 C 3.169233 3.087476 1.393743 3.845159 4.491901 17 C 3.563911 3.640740 1.394828 3.624660 4.910495 18 C 3.672389 4.405056 5.888330 4.292724 2.217553 19 C 4.449003 4.387778 2.448857 4.867447 5.831147 20 C 4.741690 4.800293 2.438388 4.687046 6.166244 21 C 4.828878 2.528658 3.455446 6.032658 5.411106 22 C 3.915542 4.546478 6.180027 4.770697 2.436423 23 C 5.074822 5.075013 2.792775 5.196197 6.528080 24 C 4.939853 5.514906 7.018402 5.351122 3.585406 25 C 5.612360 3.474526 4.081991 6.530924 6.171121 26 C 6.159707 6.694688 8.324107 6.587907 4.722650 27 C 5.222594 5.699541 7.004527 5.437869 4.124356 28 C 7.352879 7.806976 9.420989 7.672584 5.972201 29 C 6.583863 6.969046 8.272498 6.705559 5.509122 30 C 7.536221 7.927418 9.399594 7.724827 6.301897 31 C 8.916897 9.250619 10.701086 9.038734 7.719117 32 H 1.093512 2.822674 2.633244 2.150218 2.110483 33 H 2.842510 1.091687 3.462193 4.181563 2.622865 34 H 2.745299 1.089039 2.864444 4.224428 3.066541 35 H 2.166711 4.187898 3.544118 1.090488 2.753590 36 H 2.171135 4.245990 2.706847 1.092579 3.447192 37 H 2.163873 4.705945 4.019489 1.092498 2.726464 38 H 3.223911 2.423016 2.715576 3.777949 3.753981 39 H 3.749010 3.882314 2.129819 3.624631 4.935216 40 H 5.163144 5.067393 3.424257 5.650323 6.474472 41 H 5.621930 5.709009 3.422468 5.387531 7.021653 42 H 4.986071 2.864564 3.751020 6.271491 5.564695 43 H 4.950588 5.417272 7.179491 5.814164 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021472 45 H 6.339196 6.913931 8.605733 6.862299 4.846738 46 H 4.577655 5.051788 6.142398 4.721021 3.722655 47 H 8.289020 8.733374 10.412807 8.629344 6.866487 48 H 7.050420 7.368199 8.507818 7.059132 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628686 6.794997 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505457 4.151519 6.832471 4.226504 4.784587 22 C 6.653278 7.278617 1.367481 8.008335 8.548315 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897814 7.767527 1.475717 9.251507 9.140421 25 C 4.677918 4.178459 7.308251 5.290160 4.840809 26 C 9.121723 9.132129 2.510230 10.487132 10.499421 27 C 8.069270 7.525563 2.483456 9.376085 8.903924 28 C 10.310142 10.120152 3.780601 11.668343 11.500413 29 C 9.387522 8.690669 3.763104 10.676181 10.057464 30 C 10.430805 9.924649 4.269821 11.755868 11.302145 31 C 11.778260 11.143851 5.705175 13.088344 12.510931 32 H 2.753043 3.846057 4.310334 3.981414 4.816002 33 H 4.137738 4.473027 3.612502 5.461309 5.725208 34 H 2.924301 4.162970 4.688585 4.204467 5.161128 35 H 4.570967 3.833101 4.107385 5.593185 4.990919 36 H 3.385741 3.000769 5.355819 4.171944 3.851597 37 H 4.564666 4.627194 4.322431 5.532252 5.581771 38 H 3.997833 2.877101 4.909812 5.046633 4.191061 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645653 1.082425 3.409625 41 H 3.838909 2.163361 8.900476 3.399471 1.083103 42 H 3.405896 4.636678 7.082475 4.054132 5.150396 43 H 7.570231 8.315714 2.212043 8.914962 9.572483 44 H 5.562494 4.717724 8.035624 6.057857 5.271267 45 H 9.260550 9.533791 2.740514 10.626438 10.873822 46 H 7.291214 6.553963 2.671806 8.555940 7.924037 47 H 11.250147 11.155544 4.655327 12.615971 12.533511 48 H 9.712347 8.761012 4.630357 10.947214 10.095578 21 22 23 24 25 21 C 0.000000 22 C 6.881891 0.000000 23 C 4.794145 8.841911 0.000000 24 C 7.834541 2.538386 9.781429 0.000000 25 C 2.090525 7.713335 5.337666 8.010242 0.000000 26 C 8.959548 3.032860 11.088846 1.400356 9.212496 27 C 7.902199 3.763367 9.718286 1.400137 7.715954 28 C 9.988543 4.412961 12.186727 2.421563 10.029719 29 C 9.048623 4.946552 10.948254 2.421653 8.669414 30 C 10.029776 5.208997 12.124604 2.794298 9.784529 31 C 11.261006 6.620429 13.396129 4.229676 10.864038 32 H 4.832238 4.221902 4.843607 5.693701 5.970239 33 H 3.240224 3.838543 6.111540 4.607181 3.883934 34 H 2.645197 4.510099 5.149831 5.945750 4.135850 35 H 6.341659 4.878602 5.739957 4.914651 6.512259 36 H 6.020821 5.792183 4.341062 6.411262 6.495006 37 H 6.910523 4.658437 5.957319 5.393455 7.551775 38 H 3.706799 5.654384 5.090493 5.583106 3.187844 39 H 4.603475 7.258900 3.369686 7.386742 4.193911 40 H 4.714022 8.513591 2.161183 9.971242 6.017753 41 H 5.591614 9.418317 2.143918 9.810257 5.318372 42 H 1.080340 6.927817 4.875582 8.203978 3.149902 43 H 7.620461 1.079855 9.811904 2.943066 8.517481 44 H 3.134654 8.551713 5.900661 8.601827 1.080361 45 H 9.176189 2.746006 11.343092 2.161946 9.653917 46 H 7.212900 4.024196 8.803126 2.146125 6.907937 47 H 10.888823 5.076795 13.182741 3.404427 10.992156 48 H 9.315891 5.884823 11.089142 3.404744 8.698494 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074008 7.525289 8.390098 33 H 5.748104 4.815066 6.820984 6.052704 6.952439 34 H 7.012043 6.349782 8.218334 7.659207 8.504278 35 H 6.209167 4.755830 7.159606 5.936204 7.043498 36 H 7.668909 6.417777 8.736811 7.655991 8.732613 37 H 6.493897 5.651895 7.607628 6.898532 7.785576 38 H 6.942355 5.169729 7.782339 6.244748 7.480585 39 H 8.779719 6.966942 9.660038 8.039436 9.332347 40 H 11.148922 10.203336 12.378849 11.530660 12.554995 41 H 11.191966 9.446553 12.120302 10.521558 11.816797 42 H 9.260738 8.437906 10.372160 9.642171 10.546276 43 H 2.930862 4.299473 4.259554 5.300439 5.284322 44 H 9.807635 8.157142 10.517488 8.991332 10.145459 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146723 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796790 0.000000 33 H 8.266342 3.314915 0.000000 34 H 9.868315 2.595269 1.778606 0.000000 35 H 8.292806 3.058508 4.276908 4.727830 0.000000 36 H 10.020014 2.493837 4.742110 4.532869 1.776047 37 H 9.104487 2.475474 4.896665 4.856704 1.774496 38 H 8.646938 4.034885 2.568282 3.478299 3.477092 39 H 10.482643 4.300061 4.508519 4.619376 3.513601 40 H 13.914152 4.513236 6.141342 4.679415 6.470428 41 H 12.962090 5.791043 6.572839 6.161503 5.545211 42 H 11.825891 4.755011 3.634100 2.541517 6.740110 43 H 6.624516 5.157614 4.669495 5.284464 5.936723 44 H 11.129625 6.907432 4.773922 5.187480 7.119730 45 H 4.583949 6.830181 6.005100 7.066099 6.642518 46 H 4.598456 5.585192 4.269285 5.814627 3.952160 47 H 2.675067 8.948872 7.736517 9.076968 8.160366 48 H 2.675715 8.056728 6.502864 8.162342 6.180749 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976555 4.813244 0.000000 39 H 3.139688 4.681545 2.399553 0.000000 40 H 4.982721 6.188870 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739073 2.495002 4.297511 42 H 6.247145 7.042434 4.523533 5.259562 4.309741 43 H 6.831119 5.625394 6.642784 8.316911 9.352791 44 H 7.182428 8.308150 3.712037 4.569600 6.816149 45 H 7.950366 6.657775 7.495627 9.291906 11.200528 46 H 5.623801 5.094763 4.210708 5.939493 9.435440 47 H 9.705749 8.494647 8.828923 10.721140 13.289289 48 H 7.925035 7.345148 6.299361 8.004442 11.858935 41 42 43 44 45 41 H 0.000000 42 H 6.047877 0.000000 43 H 10.461522 7.598389 0.000000 44 H 5.549824 4.165655 9.358817 0.000000 45 H 11.635805 9.355329 2.296803 10.330689 0.000000 46 H 8.422866 7.817745 4.765057 7.319345 4.294304 47 H 13.173598 11.225902 4.717129 11.490009 2.455646 48 H 10.456942 10.003170 6.316387 8.897160 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833460 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188015661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766685670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3311 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000370 -0.000003034 -0.000002022 2 9 0.000000293 -0.000001996 -0.000000432 3 9 -0.000000401 0.000001691 0.000000200 4 8 -0.000000177 0.000001549 0.000000424 5 7 0.000000082 -0.000000719 0.000002730 6 7 -0.000000137 -0.000000426 -0.000001254 7 7 0.000000008 0.000000462 0.000003567 8 7 0.000000105 -0.000000505 0.000004769 9 7 -0.000000323 0.000001730 -0.000000258 10 6 -0.000000052 0.000000162 0.000000314 11 6 0.000000099 -0.000000321 -0.000001499 12 6 0.000000179 -0.000001178 0.000001124 13 6 -0.000000173 0.000000505 0.000000216 14 6 -0.000000186 0.000000978 -0.000002677 15 6 0.000000319 -0.000000996 -0.000001720 16 6 0.000000244 -0.000000544 -0.000000113 17 6 -0.000000396 0.000002091 0.000000334 18 6 0.000000113 -0.000001247 -0.000001581 19 6 -0.000000182 -0.000000206 -0.000000245 20 6 -0.000000376 0.000002462 0.000000450 21 6 0.000000449 -0.000001685 0.000003567 22 6 0.000000444 -0.000002779 -0.000001716 23 6 0.000000036 0.000001260 0.000000362 24 6 0.000000111 -0.000000701 -0.000001274 25 6 0.000000020 0.000000390 0.000004787 26 6 0.000000253 -0.000001434 -0.000001629 27 6 -0.000000179 0.000000792 -0.000000633 28 6 0.000000087 -0.000000877 -0.000001430 29 6 -0.000000146 0.000001441 -0.000000302 30 6 -0.000000121 0.000000565 -0.000000715 31 6 -0.000000104 0.000001292 -0.000000520 32 1 0.000000184 -0.000001261 -0.000001906 33 1 0.000000172 -0.000001283 0.000001372 34 1 0.000000368 -0.000002244 0.000000888 35 1 -0.000000333 0.000001870 -0.000002330 36 1 -0.000000278 0.000001497 -0.000002679 37 1 -0.000000145 0.000000608 -0.000003858 38 1 -0.000000148 0.000001575 0.000001666 39 1 -0.000000442 0.000002940 0.000000657 40 1 0.000000207 -0.000001089 -0.000000267 41 1 -0.000000558 0.000003627 0.000000711 42 1 0.000000345 -0.000002482 0.000003201 43 1 0.000000575 -0.000003751 -0.000001925 44 1 -0.000000150 0.000001389 0.000005646 45 1 0.000000367 -0.000002621 -0.000002132 46 1 -0.000000234 0.000001451 -0.000000313 47 1 0.000000208 -0.000001519 -0.000001684 48 1 -0.000000398 0.000002569 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000044 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-9.33D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.97530315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 -0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 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2.11121 A59 2.25079 0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 -0.00000 0.00000 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3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.329447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760047 -1.707075 2.595534 2 9 0 -3.549908 -0.986302 1.770189 3 9 0 -6.992725 -0.953923 -1.394707 4 8 0 -0.814900 0.232499 -1.269196 5 7 0 -2.113628 2.018083 0.699684 6 7 0 1.554238 -1.055077 0.250585 7 7 0 -1.845303 2.724899 -0.422773 8 7 0 -3.653283 3.571428 0.626058 9 7 0 8.627962 0.998955 -1.668118 10 6 0 -1.513034 -0.224052 -0.137154 11 6 0 -0.879497 -1.583697 0.285870 12 6 0 -1.361810 0.816091 1.000608 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817878 -2.562543 -0.891186 15 6 0 0.487912 -1.412377 0.896645 16 6 0 -3.943215 -0.798744 0.489554 17 6 0 -3.470732 -0.253359 -1.767722 18 6 0 2.656787 -0.986606 1.076203 19 6 0 -5.286715 -0.979904 0.211866 20 6 0 -4.810247 -0.424921 -2.099537 21 6 0 -3.197541 2.528912 1.301359 22 6 0 2.414574 -1.304152 2.384064 23 6 0 -5.696300 -0.785244 -1.097873 24 6 0 3.951406 -0.574434 0.500168 25 6 0 -2.795529 3.643943 -0.420671 26 6 0 5.149804 -0.724832 1.208842 27 6 0 3.986541 -0.017647 -0.784020 28 6 0 6.354440 -0.319859 0.656968 29 6 0 5.185969 0.388810 -1.347105 30 6 0 6.375622 0.240315 -0.625649 31 6 0 7.621268 0.659661 -1.202559 32 1 0 -1.532479 -2.000844 1.057473 33 1 0 -0.306886 1.078888 1.099878 34 1 0 -1.726933 0.428185 1.950461 35 1 0 -0.157110 -2.177640 -1.668618 36 1 0 -1.813175 -2.713642 -1.315783 37 1 0 -0.436459 -3.528692 -0.552617 38 1 0 -1.008373 1.180270 -1.368662 39 1 0 -2.756863 0.021801 -2.534247 40 1 0 -5.984097 -1.260649 0.990638 41 1 0 -5.164511 -0.283265 -3.113215 42 1 0 -3.605986 2.119100 2.213697 43 1 0 3.099180 -1.310995 3.219143 44 1 0 -2.864386 4.390480 -1.198567 45 1 0 5.151007 -1.172898 2.196283 46 1 0 3.059633 0.093946 -1.333916 47 1 0 7.278055 -0.440993 1.211307 48 1 0 5.205169 0.821651 -2.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447068 0.000000 3 F 8.751841 4.676601 0.000000 4 O 4.602015 4.266569 6.291969 0.000000 5 N 5.072381 3.497886 6.084807 2.958292 0.000000 6 N 2.560201 5.325996 8.704469 3.095222 4.806167 7 N 5.961579 4.635491 6.401120 2.826698 1.353329 8 N 7.156739 4.700280 5.976133 4.774605 2.188342 9 N 9.349086 12.808736 15.744661 9.482312 11.046577 10 C 3.851472 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113066 6.371225 2.391855 3.829770 12 C 3.662299 2.937456 6.370061 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419360 2.855176 14 C 3.921593 4.126917 6.400775 2.820490 5.019161 15 C 1.745602 4.153144 7.837116 3.015593 4.309856 16 C 5.232675 1.352736 3.588040 3.734035 3.365421 17 C 6.249062 3.613902 3.610314 2.745547 3.617910 18 C 2.534771 6.245372 9.960900 4.363453 5.650378 19 C 6.540182 2.333433 2.343548 4.864216 4.392536 20 C 7.397011 4.108330 2.353686 4.133336 4.590823 21 C 5.939779 3.563804 5.813977 4.190256 1.340830 22 C 1.715963 6.004409 10.143917 5.112447 5.863360 23 C 7.495028 3.587924 1.340627 4.989311 4.891359 24 C 3.982236 7.619206 11.113440 5.147762 6.598907 25 C 7.097394 5.177657 6.301236 4.034952 2.088925 26 C 4.707195 8.721724 12.420626 6.529536 7.780762 27 C 4.968482 8.016254 11.036024 4.832370 6.599820 28 C 6.081088 9.988969 13.518809 7.444101 8.784985 29 C 6.286965 9.376780 12.252582 6.003410 7.754224 30 C 6.760402 10.284006 13.443599 7.219267 8.774071 31 C 8.191661 11.676540 14.704059 8.447238 10.011595 32 H 2.776257 2.367970 6.076472 3.303956 4.076459 33 H 3.337203 3.902758 7.419953 2.566508 2.075225 34 H 3.340737 2.314414 6.389752 3.352057 2.059551 35 H 4.386981 4.975516 6.949686 2.530019 5.200088 36 H 4.788846 3.939945 5.470884 3.111025 5.151854 37 H 3.828938 4.642492 7.093882 3.847501 5.928563 38 H 5.213341 4.583210 6.353575 0.972417 2.490296 39 H 6.455410 4.491477 4.493675 2.327224 3.854505 40 H 6.946831 2.570650 2.607927 5.835832 5.080872 41 H 8.349696 5.191226 2.597194 4.752424 5.398360 42 H 5.817874 3.137414 5.825294 4.845613 2.128279 43 H 2.453021 6.812875 11.102326 6.152039 6.678607 44 H 8.044370 6.180068 6.756056 4.636182 3.129739 45 H 4.441315 8.713340 12.665440 7.041074 8.074471 46 H 4.896157 7.381628 10.107009 3.877550 5.882216 47 H 6.782587 10.856081 14.515838 8.491313 9.721755 48 H 7.107835 9.839746 12.362704 6.143024 8.015049 6 7 8 9 10 6 N 0.000000 7 N 5.128207 0.000000 8 N 6.975945 2.255094 0.000000 9 N 7.611704 10.687331 12.755777 0.000000 10 C 3.201421 2.981324 4.423667 10.328572 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558510 12 C 3.545017 2.429676 3.603195 10.341716 1.548957 13 C 4.650872 3.361928 4.202152 11.775652 1.536027 14 C 3.033649 5.406668 6.925833 10.124811 2.553497 15 C 1.296961 4.929686 6.485447 8.868650 2.546496 16 C 5.508611 4.201147 4.381906 12.881062 2.574648 17 C 5.474179 3.649784 4.515806 12.163742 2.547978 18 C 1.379111 6.024202 7.797133 6.865034 4.409209 19 C 6.841475 5.096239 4.853276 14.179861 3.864428 20 C 6.813724 4.639374 4.973755 13.520318 3.842253 21 C 6.043882 2.199906 1.323092 12.288250 3.533510 22 C 2.313861 6.500626 7.980022 7.767282 4.790539 23 C 7.379800 5.254241 5.111404 14.446212 4.328699 24 C 2.457585 6.733442 8.662292 5.389545 5.512626 25 C 6.438311 1.321959 1.355227 11.791872 4.084919 26 C 3.735695 7.968333 9.812840 4.831762 6.815856 27 C 2.839501 6.454646 8.557843 4.833001 5.541331 28 C 4.873154 8.813182 10.737671 3.509159 7.908030 29 C 4.222191 7.466625 9.599729 3.510362 6.834926 30 C 5.068686 8.590572 10.641523 2.595248 7.917395 31 C 6.469993 9.720558 11.787185 1.159870 9.238588 32 H 3.327666 4.962019 5.977804 10.939022 2.141145 33 H 2.956161 2.719291 4.199480 9.354128 2.163953 34 H 3.981925 3.304716 3.917250 10.983795 2.197568 35 H 2.805744 5.332637 7.109188 9.341748 2.828501 36 H 4.067409 5.511464 6.830729 11.087149 2.770796 37 H 3.275176 6.411638 7.883459 10.193511 3.500324 38 H 3.766393 1.995253 4.085595 9.642692 1.934790 39 H 5.244096 3.549085 4.836420 11.459461 2.711754 40 H 7.577363 5.917088 5.377228 15.022884 4.726188 41 H 7.553305 5.225387 5.578945 13.927121 4.711022 42 H 6.368447 3.227688 2.152230 12.883815 3.923941 43 H 3.356289 7.348463 8.726849 7.732310 5.806780 44 H 7.160892 2.101082 2.149990 11.991539 4.924089 45 H 4.091011 8.426187 10.123722 5.633805 7.124231 46 H 2.469233 5.640079 7.810097 5.651285 4.737367 47 H 5.836281 9.794322 11.659167 3.490958 8.896553 48 H 4.854572 7.550528 9.738373 3.492778 7.147304 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526386 2.528622 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897991 3.869878 2.494857 0.000000 16 C 3.169228 3.087478 1.393743 3.845148 4.491898 17 C 3.563921 3.640731 1.394828 3.624677 4.910502 18 C 3.672389 4.405060 5.888331 4.292725 2.217553 19 C 4.449002 4.387778 2.448857 4.867440 5.831146 20 C 4.741700 4.800283 2.438388 4.687062 6.166252 21 C 4.828881 2.528658 3.455444 6.032658 5.411110 22 C 3.915542 4.546478 6.180027 4.770699 2.436423 23 C 5.074827 5.075007 2.792774 5.196202 6.528083 24 C 4.939853 5.514913 7.018403 5.351123 3.585406 25 C 5.612361 3.474526 4.081999 6.530924 6.171117 26 C 6.159707 6.694694 8.324108 6.587908 4.722650 27 C 5.222595 5.699550 7.004528 5.437869 4.124356 28 C 7.352879 7.806983 9.420991 7.672585 5.972201 29 C 6.583864 6.969056 8.272500 6.705560 5.509123 30 C 7.536221 7.927426 9.399596 7.724828 6.301897 31 C 8.916898 9.250627 10.701088 9.038735 7.719117 32 H 1.093512 2.822673 2.633248 2.150217 2.110482 33 H 2.842507 1.091687 3.462192 4.181563 2.622862 34 H 2.745301 1.089040 2.864438 4.224429 3.066551 35 H 2.166711 4.187899 3.544118 1.090488 2.753590 36 H 2.171135 4.245989 2.706847 1.092579 3.447192 37 H 2.163874 4.705945 4.019490 1.092498 2.726465 38 H 3.223910 2.423011 2.715585 3.777952 3.753972 39 H 3.749025 3.882302 2.129819 3.624658 4.935226 40 H 5.163138 5.067394 3.424257 5.650310 6.474469 41 H 5.621943 5.708997 3.422469 5.387554 7.021663 42 H 4.986077 2.864566 3.751015 6.271494 5.564706 43 H 4.950588 5.417271 7.179492 5.814166 3.496140 44 H 6.467930 4.457618 4.880138 7.254461 7.021464 45 H 6.339196 6.913935 8.605734 6.862300 4.846737 46 H 4.577656 5.051797 6.142400 4.721021 3.722656 47 H 8.289020 8.733380 10.412808 8.629344 6.866487 48 H 7.050421 7.368208 8.507820 7.059133 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628685 6.795001 0.000000 19 C 1.383807 2.782882 7.990390 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505475 4.151496 6.832475 4.226516 4.784563 22 C 6.653277 7.278621 1.367481 8.008336 8.548320 23 C 2.365040 2.384272 8.633725 1.386026 1.385010 24 C 7.897813 7.767531 1.475717 9.251508 9.140425 25 C 4.677944 4.178446 7.308239 5.290187 4.840799 26 C 9.121723 9.132133 2.510230 10.487133 10.499425 27 C 8.069270 7.525566 2.483456 9.376086 8.903927 28 C 10.310143 10.120155 3.780601 11.668344 11.500416 29 C 9.387523 8.690671 3.763104 10.676183 10.057467 30 C 10.430806 9.924652 4.269821 11.755870 11.302148 31 C 11.778262 11.143854 5.705175 13.088346 12.510933 32 H 2.753039 3.846070 4.310333 3.981414 4.816016 33 H 4.137739 4.473022 3.612503 5.461308 5.725203 34 H 2.924296 4.162958 4.688599 4.204459 5.161114 35 H 4.570957 3.833115 4.107386 5.593178 4.990931 36 H 3.385727 3.000789 5.355820 4.171935 3.851617 37 H 4.564654 4.627213 4.322432 5.532245 5.581789 38 H 3.997844 2.877108 4.909798 5.046645 4.191069 39 H 3.350239 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405908 4.636653 7.082487 4.054135 5.150366 43 H 7.570230 8.315717 2.212043 8.914963 9.572487 44 H 5.562523 4.717714 8.035607 6.057889 5.271262 45 H 9.260550 9.533796 2.740514 10.626438 10.873827 46 H 7.291215 6.553967 2.671806 8.555941 7.924040 47 H 11.250147 11.155547 4.655327 12.615972 12.533514 48 H 9.712349 8.761014 4.630357 10.947216 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881894 0.000000 23 C 4.794137 8.841914 0.000000 24 C 7.834545 2.538386 9.781431 0.000000 25 C 2.090525 7.713324 5.337676 8.010229 0.000000 26 C 8.959552 3.032860 11.088848 1.400356 9.212482 27 C 7.902201 3.763367 9.718288 1.400137 7.715940 28 C 9.988547 4.412962 12.186730 2.421563 10.029704 29 C 9.048626 4.946552 10.948256 2.421653 8.669399 30 C 10.029779 5.208997 12.124606 2.794299 9.784514 31 C 11.261009 6.620429 13.396131 4.229676 10.864021 32 H 4.832246 4.221901 4.843615 5.693700 5.970245 33 H 3.240224 3.838536 6.111537 4.607187 3.883931 34 H 2.645198 4.510109 5.149818 5.945765 4.135851 35 H 6.341657 4.878605 5.739960 4.914652 6.512255 36 H 6.020820 5.792185 4.341067 6.411262 6.495009 37 H 6.910525 4.658440 5.957326 5.393455 7.551776 38 H 3.706791 5.654368 5.090504 5.583092 3.187836 39 H 4.603442 7.258905 3.369686 7.386747 4.193879 40 H 4.714044 8.513589 2.161184 9.971241 6.017789 41 H 5.591580 9.418324 2.143918 9.810262 5.318349 42 H 1.080340 6.927830 4.875565 8.203991 3.149902 43 H 7.620464 1.079855 9.811906 2.943066 8.517467 44 H 3.134654 8.551696 5.900678 8.601807 1.080361 45 H 9.176194 2.746006 11.343095 2.161946 9.653903 46 H 7.212902 4.024196 8.803128 2.146125 6.907925 47 H 10.888827 5.076795 13.182743 3.404427 10.992140 48 H 9.315893 5.884823 11.089144 3.404744 8.698479 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074007 7.525289 8.390098 33 H 5.748108 4.815077 6.820991 6.052717 6.952450 34 H 7.012058 6.349798 8.218350 7.659223 8.504295 35 H 6.209168 4.755831 7.159608 5.936205 7.043499 36 H 7.668910 6.417777 8.736812 7.655992 8.732614 37 H 6.493898 5.651895 7.607628 6.898531 7.785576 38 H 6.942340 5.169717 7.782325 6.244738 7.480573 39 H 8.779724 6.966946 9.660042 8.039439 9.332351 40 H 11.148922 10.203336 12.378849 11.530660 12.554996 41 H 11.191972 9.446557 12.120307 10.521562 11.816801 42 H 9.260752 8.437917 10.372174 9.642182 10.546289 43 H 2.930862 4.299473 4.259554 5.300438 5.284322 44 H 9.807613 8.157121 10.517464 8.991309 10.145435 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872289 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266353 3.314909 0.000000 34 H 9.868332 2.595269 1.778606 0.000000 35 H 8.292807 3.058508 4.276912 4.727833 0.000000 36 H 10.020015 2.493836 4.742110 4.532865 1.776047 37 H 9.104487 2.475473 4.896664 4.856706 1.774496 38 H 8.646926 4.034886 2.568278 3.478295 3.477094 39 H 10.482645 4.300077 4.508512 4.619363 3.513626 40 H 13.914153 4.513231 6.141342 4.679408 6.470416 41 H 12.962093 5.791059 6.572832 6.161486 5.545230 42 H 11.825904 4.755021 3.634101 2.541520 6.740111 43 H 6.624516 5.157613 4.669487 5.284474 5.936726 44 H 11.129599 6.907439 4.773919 5.187481 7.119726 45 H 4.583950 6.830180 6.005101 7.066113 6.642520 46 H 4.598456 5.585193 4.269299 5.814642 3.952160 47 H 2.675067 8.948871 7.736523 9.076983 8.160367 48 H 2.675714 8.056729 6.502879 8.162358 6.180750 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976563 4.813246 0.000000 39 H 3.139721 4.681573 2.399553 0.000000 40 H 4.982706 6.188856 6.023471 4.948185 0.000000 41 H 4.513196 6.280440 4.739080 2.495002 4.297512 42 H 6.247144 7.042439 4.523526 5.259530 4.309755 43 H 6.831121 5.625397 6.642767 8.316915 9.352790 44 H 7.182432 8.308150 3.712030 4.569569 6.816191 45 H 7.950367 6.657777 7.495612 9.291912 11.200527 46 H 5.623801 5.094762 4.210699 5.939497 9.435440 47 H 9.705750 8.494648 8.828909 10.721144 13.289289 48 H 7.925036 7.345147 6.299353 8.004444 11.858936 41 42 43 44 45 41 H 0.000000 42 H 6.047838 0.000000 43 H 10.461528 7.598402 0.000000 44 H 5.549806 4.165655 9.358798 0.000000 45 H 11.635812 9.355344 2.296803 10.330668 0.000000 46 H 8.422870 7.817754 4.765057 7.319326 4.294303 47 H 13.173603 11.225917 4.717129 11.489984 2.455646 48 H 10.456944 10.003179 6.316386 8.897137 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4185532518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3764202803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3452 3291. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 764. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000503 -0.000002995 -0.000001949 2 9 0.000000300 -0.000001937 -0.000000342 3 9 -0.000000113 0.000001624 0.000000277 4 8 -0.000000256 0.000001297 0.000000548 5 7 0.000000216 -0.000000856 0.000002989 6 7 0.000000185 -0.000000197 -0.000001466 7 7 -0.000000047 0.000000489 0.000003289 8 7 0.000000352 -0.000000946 0.000004870 9 7 -0.000000214 0.000001784 -0.000000274 10 6 0.000000044 0.000000162 -0.000000064 11 6 -0.000000035 -0.000000369 -0.000001599 12 6 0.000000236 -0.000001215 0.000001416 13 6 0.000000016 0.000000633 0.000000076 14 6 -0.000000194 0.000001029 -0.000002692 15 6 -0.000000024 -0.000001125 -0.000001498 16 6 -0.000000083 -0.000000501 -0.000000079 17 6 -0.000000250 0.000001946 0.000000436 18 6 0.000000252 -0.000001347 -0.000001384 19 6 0.000000177 -0.000000116 0.000000053 20 6 -0.000000337 0.000002361 0.000000467 21 6 0.000000013 -0.000001121 0.000003571 22 6 0.000000388 -0.000002837 -0.000001908 23 6 -0.000000404 0.000001383 0.000000080 24 6 0.000000081 -0.000000628 -0.000001204 25 6 -0.000000183 0.000000615 0.000004849 26 6 0.000000172 -0.000001549 -0.000001634 27 6 -0.000000098 0.000000847 -0.000000612 28 6 0.000000133 -0.000000867 -0.000001347 29 6 -0.000000263 0.000001444 -0.000000404 30 6 -0.000000075 0.000000628 -0.000000777 31 6 -0.000000319 0.000001174 -0.000000442 32 1 0.000000127 -0.000001171 -0.000001916 33 1 0.000000282 -0.000001264 0.000001402 34 1 0.000000340 -0.000002206 0.000000919 35 1 -0.000000307 0.000001897 -0.000002383 36 1 -0.000000263 0.000001510 -0.000002685 37 1 -0.000000145 0.000000614 -0.000003848 38 1 -0.000000305 0.000001533 0.000001600 39 1 -0.000000409 0.000002827 0.000000566 40 1 0.000000121 -0.000001015 -0.000000289 41 1 -0.000000524 0.000003530 0.000000662 42 1 0.000000537 -0.000002514 0.000003130 43 1 0.000000530 -0.000003775 -0.000001973 44 1 -0.000000130 0.000001330 0.000005614 45 1 0.000000379 -0.000002616 -0.000002161 46 1 -0.000000228 0.000001455 -0.000000337 47 1 0.000000215 -0.000001526 -0.000001675 48 1 -0.000000395 0.000002581 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000102 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= -1.18D-11 DEPred=-8.33D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.57676726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 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0.00000 0.00000 0.00000 0.00956 D104 -3.11859 -0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 -0.00000 -0.00000 3.12318 D112 -0.01166 0.00000 0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14003 D119 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.193262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707100 2.595522 2 9 0 -3.549916 -0.986179 1.770210 3 9 0 -6.992717 -0.953946 -1.394704 4 8 0 -0.814902 0.232504 -1.269214 5 7 0 -2.113622 2.018092 0.699687 6 7 0 1.554236 -1.055071 0.250581 7 7 0 -1.845346 2.724902 -0.422786 8 7 0 -3.653300 3.571416 0.626101 9 7 0 8.627967 0.998964 -1.668092 10 6 0 -1.513028 -0.224039 -0.137165 11 6 0 -0.879499 -1.583687 0.285859 12 6 0 -1.361785 0.816108 1.000592 13 6 0 -2.998510 -0.432721 -0.467578 14 6 0 -0.817881 -2.562533 -0.891198 15 6 0 0.487909 -1.412377 0.896638 16 6 0 -3.943217 -0.798678 0.489565 17 6 0 -3.470720 -0.253413 -1.767736 18 6 0 2.656786 -0.986617 1.076199 19 6 0 -5.286717 -0.979846 0.211880 20 6 0 -4.810234 -0.424988 -2.099550 21 6 0 -3.197521 2.528912 1.301394 22 6 0 2.414574 -1.304181 2.384056 23 6 0 -5.696294 -0.785254 -1.097873 24 6 0 3.951406 -0.574439 0.500170 25 6 0 -2.795583 3.643934 -0.420658 26 6 0 5.149805 -0.724862 1.208838 27 6 0 3.986540 -0.017623 -0.784005 28 6 0 6.354441 -0.319884 0.656969 29 6 0 5.185969 0.388838 -1.347085 30 6 0 6.375623 0.240319 -0.625636 31 6 0 7.621271 0.659667 -1.202540 32 1 0 -1.532487 -2.000829 1.057460 33 1 0 -0.306860 1.078911 1.099832 34 1 0 -1.726879 0.428202 1.950456 35 1 0 -0.157108 -2.177633 -1.668627 36 1 0 -1.813177 -2.713628 -1.315799 37 1 0 -0.436468 -3.528683 -0.552627 38 1 0 -1.008404 1.180267 -1.368701 39 1 0 -2.756846 0.021702 -2.534274 40 1 0 -5.984105 -1.260547 0.990661 41 1 0 -5.164490 -0.283388 -3.113239 42 1 0 -3.605927 2.119099 2.213750 43 1 0 3.099180 -1.311038 3.219134 44 1 0 -2.864477 4.390463 -1.198558 45 1 0 5.151007 -1.172952 2.196268 46 1 0 3.059632 0.093987 -1.333896 47 1 0 7.278058 -0.441037 1.211302 48 1 0 5.205170 0.821700 -2.340807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447092 0.000000 3 F 8.751826 4.676601 0.000000 4 O 4.602033 4.266567 6.291964 0.000000 5 N 5.072396 3.497800 6.084821 2.958305 0.000000 6 N 2.560201 5.326011 8.704458 3.095229 4.806163 7 N 5.961617 4.635398 6.401092 2.826712 1.353328 8 N 7.156742 4.700143 5.976141 4.774626 2.188342 9 N 9.349085 12.808730 15.744662 9.482317 11.046571 10 C 3.851482 2.892724 5.669317 1.406182 2.467424 11 C 2.835115 3.113108 6.371208 2.391856 3.829767 12 C 3.662314 2.937425 6.370081 2.406595 1.449333 13 C 5.013318 2.370245 4.133392 2.419357 2.855174 14 C 3.921585 4.126985 6.400755 2.820486 5.019161 15 C 1.745602 4.153168 7.837102 3.015604 4.309857 16 C 5.232682 1.352736 3.588039 3.734033 3.365377 17 C 6.249048 3.613901 3.610313 2.745543 3.617959 18 C 2.534771 6.245382 9.960890 4.363466 5.650382 19 C 6.540181 2.333433 2.343548 4.864212 4.392507 20 C 7.396994 4.108331 2.353686 4.133332 4.590870 21 C 5.939772 3.563682 5.814014 4.190273 1.340831 22 C 1.715963 6.004421 10.143905 5.112465 5.863374 23 C 7.495017 3.587925 1.340626 4.989307 4.891371 24 C 3.982236 7.619210 11.113433 5.147773 6.598907 25 C 7.097422 5.177535 6.301206 4.034972 2.088925 26 C 4.707194 8.721730 12.420618 6.529550 7.780771 27 C 4.968481 8.016252 11.036020 4.832374 6.599807 28 C 6.081088 9.988972 13.518803 7.444112 8.784990 29 C 6.286964 9.376774 12.252581 6.003412 7.754210 30 C 6.760401 10.284002 13.443595 7.219273 8.774066 31 C 8.191659 11.676535 14.704058 8.447244 10.011589 32 H 2.776259 2.368027 6.076445 3.303955 4.076450 33 H 3.337249 3.902745 7.419967 2.566494 2.075226 34 H 3.340721 2.314396 6.389795 3.352056 2.059549 35 H 4.386974 4.975571 6.949675 2.530016 5.200092 36 H 4.788841 3.940025 5.470863 3.111015 5.151856 37 H 3.828923 4.642571 7.093854 3.847498 5.928562 38 H 5.213383 4.583179 6.353545 0.972417 2.490318 39 H 6.455391 4.491477 4.493675 2.327221 3.854583 40 H 6.946837 2.570651 2.607924 5.835829 5.080824 41 H 8.349672 5.191227 2.597196 4.752419 5.398426 42 H 5.817840 3.137294 5.825366 4.845627 2.128278 43 H 2.453021 6.812885 11.102315 6.152059 6.678624 44 H 8.044407 6.179942 6.756001 4.636202 3.129739 45 H 4.441314 8.713351 12.665428 7.041090 8.074487 46 H 4.896156 7.381623 10.107006 3.877549 5.882192 47 H 6.782586 10.856085 14.515831 8.491326 9.721765 48 H 7.107835 9.839737 12.362705 6.143023 8.015028 6 7 8 9 10 6 N 0.000000 7 N 5.128233 0.000000 8 N 6.975946 2.255094 0.000000 9 N 7.611704 10.687372 12.755797 0.000000 10 C 3.201417 2.981319 4.423665 10.328566 0.000000 11 C 2.490732 4.472021 5.863857 10.043900 1.558509 12 C 3.544998 2.429677 3.603194 10.341686 1.548959 13 C 4.650867 3.361900 4.202142 11.775650 1.536026 14 C 3.033651 5.406668 6.925830 10.124815 2.553498 15 C 1.296962 4.929709 6.485444 8.868650 2.546497 16 C 5.508616 4.201079 4.381828 12.881059 2.574649 17 C 5.474162 3.649807 4.515873 12.163742 2.547976 18 C 1.379111 6.024244 7.797143 6.865033 4.409210 19 C 6.841476 5.096174 4.853206 14.179859 3.864427 20 C 6.813707 4.639386 4.973823 13.520320 3.842252 21 C 6.043867 2.199906 1.323091 12.288236 3.533512 22 C 2.313861 6.500676 7.980034 7.767280 4.790545 23 C 7.379791 5.254212 5.111407 14.446213 4.328699 24 C 2.457585 6.733485 8.662304 5.389544 5.512623 25 C 6.438333 1.321959 1.355228 11.791924 4.084915 26 C 3.735694 7.968387 9.812861 4.831761 6.815856 27 C 2.839502 6.454674 8.557848 4.833002 5.541323 28 C 4.873153 8.813234 10.737693 3.509158 7.908029 29 C 4.222191 7.466654 9.599737 3.510363 6.834917 30 C 5.068685 8.590613 10.641539 2.595248 7.917389 31 C 6.469992 9.720599 11.787203 1.159870 9.238581 32 H 3.327667 4.962009 5.977778 10.939022 2.141142 33 H 2.956144 2.719300 4.199484 9.354086 2.163951 34 H 3.981883 3.304715 3.917245 10.983738 2.197570 35 H 2.805745 5.332645 7.109198 9.341752 2.828502 36 H 4.067410 5.511452 6.830725 11.087152 2.770797 37 H 3.275180 6.411640 7.883452 10.193519 3.500324 38 H 3.766422 1.995275 4.085621 9.642726 1.934787 39 H 5.244071 3.549155 4.836534 11.459463 2.711752 40 H 7.577369 5.917006 5.377120 15.022883 4.726189 41 H 7.553281 5.225425 5.579056 13.927123 4.711020 42 H 6.368412 3.227687 2.152230 12.883772 3.923942 43 H 3.356289 7.348519 8.726865 7.732307 5.806787 44 H 7.160927 2.101082 2.149991 11.991623 4.924083 45 H 4.091009 8.426248 10.123748 5.633804 7.124235 46 H 2.469234 5.640092 7.810093 5.651286 4.737354 47 H 5.836280 9.794381 11.659195 3.490955 8.896553 48 H 4.854573 7.550547 9.738377 3.492779 7.147293 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526380 2.528630 0.000000 14 C 1.532123 3.910233 3.077450 0.000000 15 C 1.507383 2.897985 3.869874 2.494856 0.000000 16 C 3.169244 3.087471 1.393743 3.845181 4.491906 17 C 3.563889 3.640759 1.394828 3.624626 4.910482 18 C 3.672389 4.405048 5.888329 4.292723 2.217553 19 C 4.449007 4.387779 2.448857 4.867460 5.831147 20 C 4.741670 4.800313 2.438388 4.687013 6.166230 21 C 4.828872 2.528656 3.455450 6.032658 5.411097 22 C 3.915542 4.546480 6.180027 4.770692 2.436423 23 C 5.074813 5.075026 2.792775 5.196187 6.528072 24 C 4.939853 5.514892 7.018401 5.351123 3.585406 25 C 5.612358 3.474526 4.081972 6.530922 6.171132 26 C 6.159706 6.694681 8.324107 6.587902 4.722649 27 C 5.222595 5.699516 7.004524 5.437878 4.124357 28 C 7.352878 7.806965 9.420989 7.672581 5.972201 29 C 6.583864 6.969020 8.272496 6.705568 5.509123 30 C 7.536220 7.927398 9.399592 7.724830 6.301896 31 C 8.916897 9.250598 10.701085 9.038738 7.719117 32 H 1.093512 2.822677 2.633235 2.150219 2.110483 33 H 2.842515 1.091687 3.462194 4.181562 2.622872 34 H 2.745293 1.089039 2.864459 4.224426 3.066521 35 H 2.166711 4.187895 3.544121 1.090489 2.753589 36 H 2.171135 4.245993 2.706848 1.092579 3.447191 37 H 2.163873 4.705945 4.019487 1.092498 2.726462 38 H 3.223914 2.423023 2.715561 3.777944 3.754000 39 H 3.748980 3.882339 2.129819 3.624577 4.935197 40 H 5.163155 5.067389 3.424257 5.650348 6.474477 41 H 5.621903 5.709034 3.422468 5.387484 7.021634 42 H 4.986060 2.864561 3.751035 6.271490 5.564674 43 H 4.950589 5.417277 7.179492 5.814158 3.496140 44 H 6.467928 4.457618 4.880102 7.254459 7.021488 45 H 6.339193 6.913932 8.605733 6.862289 4.846736 46 H 4.577657 5.051754 6.142394 4.721037 3.722657 47 H 8.289018 8.733367 10.412807 8.629338 6.866486 48 H 7.050422 7.368167 8.507815 7.059146 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628688 6.794990 0.000000 19 C 1.383807 2.782881 7.990389 0.000000 20 C 2.755881 1.390624 8.133707 2.424378 0.000000 21 C 3.505422 4.151570 6.832463 4.226483 4.784641 22 C 6.653280 7.278611 1.367481 8.008334 8.548307 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897814 7.767523 1.475717 9.251506 9.140416 25 C 4.677860 4.178485 7.308277 5.290103 4.840829 26 C 9.121724 9.132125 2.510230 10.487131 10.499415 27 C 8.069268 7.525560 2.483456 9.376084 8.903923 28 C 10.310143 10.120149 3.780601 11.668342 11.500410 29 C 9.387520 8.690668 3.763104 10.676180 10.057465 30 C 10.430803 9.924648 4.269820 11.755867 11.302144 31 C 11.778259 11.143851 5.705174 13.088343 12.510932 32 H 2.753052 3.846030 4.310334 3.981414 4.815975 33 H 4.137737 4.473036 3.612500 5.461310 5.725220 34 H 2.924311 4.162997 4.688556 4.204485 5.161159 35 H 4.570988 3.833075 4.107382 5.593199 4.990895 36 H 3.385771 3.000726 5.355818 4.171964 3.851556 37 H 4.564689 4.627156 4.322429 5.532265 5.581731 38 H 3.997812 2.877093 4.909841 5.046611 4.191049 39 H 3.350239 1.082998 6.584803 3.865838 2.145907 40 H 2.151660 3.865253 8.645655 1.082425 3.409624 41 H 3.838909 2.163361 8.900465 3.399471 1.083103 42 H 3.405878 4.636736 7.082448 4.054133 5.150465 43 H 7.570233 8.315710 2.212042 8.914961 9.572477 44 H 5.562430 4.717740 8.035661 6.057788 5.271274 45 H 9.260553 9.533785 2.740514 10.626437 10.873814 46 H 7.291211 6.553961 2.671806 8.555938 7.924036 47 H 11.250148 11.155541 4.655327 12.615971 12.533507 48 H 9.712344 8.761013 4.630357 10.947213 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794168 8.841906 0.000000 24 C 7.834532 2.538386 9.781426 0.000000 25 C 2.090524 7.713365 5.337645 8.010272 0.000000 26 C 8.959545 3.032860 11.088843 1.400356 9.212536 27 C 7.902181 3.763366 9.718285 1.400137 7.715972 28 C 9.988539 4.412961 12.186725 2.421562 10.029760 29 C 9.048606 4.946551 10.948254 2.421653 8.669435 30 C 10.029765 5.208996 12.124603 2.794298 9.784561 31 C 11.260995 6.620428 13.396130 4.229675 10.864071 32 H 4.832224 4.221903 4.843591 5.693701 5.970225 33 H 3.240224 3.838562 6.111548 4.607167 3.883938 34 H 2.645194 4.510076 5.149859 5.945716 4.135849 35 H 6.341663 4.878597 5.739953 4.914652 6.512266 36 H 6.020824 5.792180 4.341050 6.411262 6.494997 37 H 6.910519 4.658429 5.957304 5.393457 7.551773 38 H 3.706816 5.654419 5.090475 5.583134 3.187860 39 H 4.603547 7.258892 3.369686 7.386736 4.193976 40 H 4.713979 8.513592 2.161183 9.971243 6.017676 41 H 5.591689 9.418306 2.143919 9.810249 5.318418 42 H 1.080340 6.927791 4.875627 8.203949 3.149902 43 H 7.620458 1.079855 9.811899 2.943065 8.517515 44 H 3.134653 8.551753 5.900624 8.601871 1.080361 45 H 9.176193 2.746007 11.343087 2.161946 9.653962 46 H 7.212875 4.024195 8.803125 2.146125 6.907942 47 H 10.888823 5.076795 13.182738 3.404427 10.992203 48 H 9.315869 5.884822 11.089144 3.404744 8.698508 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385965 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454007 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525290 8.390099 33 H 5.748101 4.815030 6.820974 6.052667 6.952414 34 H 7.012014 6.349740 8.218301 7.659165 8.504240 35 H 6.209161 4.755841 7.159603 5.936214 7.043501 36 H 7.668904 6.417785 8.736808 7.655999 8.732615 37 H 6.493890 5.651909 7.607625 6.898546 7.785582 38 H 6.942389 5.169747 7.782371 6.244765 7.480609 39 H 8.779713 6.966939 9.660035 8.039435 9.332346 40 H 11.148924 10.203336 12.378850 11.530659 12.554995 41 H 11.191958 9.446550 12.120296 10.521559 11.816795 42 H 9.260713 8.437872 10.372133 9.642137 10.546245 43 H 2.930862 4.299471 4.259554 5.300436 5.284321 44 H 9.807692 8.157176 10.517548 8.991371 10.145511 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266313 3.314929 0.000000 34 H 9.868276 2.595270 1.778605 0.000000 35 H 8.292810 3.058509 4.276900 4.727824 0.000000 36 H 10.020017 2.493838 4.742111 4.532876 1.776046 37 H 9.104495 2.475475 4.896667 4.856700 1.774496 38 H 8.646961 4.034884 2.568286 3.478306 3.477089 39 H 10.482644 4.300027 4.508531 4.619402 3.513553 40 H 13.914151 4.513246 6.141343 4.679429 6.470452 41 H 12.962091 5.791008 6.572853 6.161537 5.545172 42 H 11.825860 4.754994 3.634096 2.541511 6.740112 43 H 6.624514 5.157614 4.669519 5.284444 5.936717 44 H 11.129680 6.907418 4.773927 5.187478 7.119740 45 H 4.583949 6.830180 6.005112 7.066076 6.642506 46 H 4.598456 5.585194 4.269236 5.814581 3.952179 47 H 2.675066 8.948872 7.736514 9.076938 8.160359 48 H 2.675715 8.056730 6.502817 8.162297 6.180765 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976540 4.813242 0.000000 39 H 3.139621 4.681487 2.399558 0.000000 40 H 4.982755 6.188898 6.023434 4.948184 0.000000 41 H 4.513109 6.280356 4.739066 2.495001 4.297511 42 H 6.247153 7.042426 4.523548 5.259633 4.309719 43 H 6.831114 5.625383 6.642822 8.316907 9.352791 44 H 7.182415 8.308149 3.712050 4.569660 6.816059 45 H 7.950356 6.657760 7.495665 9.291898 11.200530 46 H 5.623815 5.094785 4.210716 5.939490 9.435439 47 H 9.705744 8.494640 8.828958 10.721136 13.289290 48 H 7.925047 7.345169 6.299370 8.004444 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047964 0.000000 43 H 10.461513 7.598362 0.000000 44 H 5.549860 4.165655 9.358864 0.000000 45 H 11.635793 9.355309 2.296806 10.330751 0.000000 46 H 8.422865 7.817707 4.765054 7.319364 4.294304 47 H 13.173591 11.225878 4.717129 11.490076 2.455647 48 H 10.456946 10.003133 6.316384 8.897192 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833464 0.0627751 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191114185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769783700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000002 0.000005 0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3442 2642. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000253 -0.000003032 -0.000002105 2 9 0.000000276 -0.000001983 -0.000000459 3 9 -0.000000711 0.000001736 0.000000111 4 8 -0.000000055 0.000001719 0.000000234 5 7 -0.000000174 -0.000000626 0.000002927 6 7 -0.000000141 -0.000000476 -0.000001149 7 7 0.000000228 0.000000434 0.000003152 8 7 0.000000299 -0.000000504 0.000004673 9 7 -0.000000337 0.000001730 -0.000000273 10 6 -0.000000078 0.000000144 0.000000540 11 6 0.000000162 -0.000000225 -0.000001426 12 6 0.000000255 -0.000001398 0.000000772 13 6 -0.000000349 0.000000439 0.000000403 14 6 -0.000000194 0.000000919 -0.000002667 15 6 0.000000320 -0.000001030 -0.000001749 16 6 0.000000583 -0.000000562 -0.000000041 17 6 -0.000000644 0.000002165 0.000000055 18 6 0.000000260 -0.000001075 -0.000001502 19 6 -0.000000709 -0.000000218 -0.000000635 20 6 -0.000000364 0.000002488 0.000000460 21 6 0.000000435 -0.000001694 0.000003508 22 6 0.000000487 -0.000002800 -0.000001780 23 6 0.000000567 0.000001167 0.000000691 24 6 0.000000006 -0.000000801 -0.000001390 25 6 -0.000000164 0.000000362 0.000005127 26 6 0.000000182 -0.000001306 -0.000001688 27 6 -0.000000230 0.000000664 -0.000000531 28 6 0.000000030 -0.000000892 -0.000001496 29 6 -0.000000040 0.000001422 -0.000000175 30 6 -0.000000016 0.000000577 -0.000000749 31 6 -0.000000114 0.000001317 -0.000000511 32 1 0.000000244 -0.000001353 -0.000001849 33 1 0.000000190 -0.000001265 0.000001343 34 1 0.000000349 -0.000002282 0.000000934 35 1 -0.000000342 0.000001858 -0.000002291 36 1 -0.000000287 0.000001493 -0.000002655 37 1 -0.000000136 0.000000596 -0.000003854 38 1 -0.000000031 0.000001628 0.000001756 39 1 -0.000000408 0.000002987 0.000000771 40 1 0.000000311 -0.000001103 -0.000000205 41 1 -0.000000577 0.000003647 0.000000770 42 1 0.000000255 -0.000002420 0.000003218 43 1 0.000000576 -0.000003733 -0.000001924 44 1 -0.000000135 0.000001379 0.000005634 45 1 0.000000381 -0.000002623 -0.000002112 46 1 -0.000000216 0.000001468 -0.000000304 47 1 0.000000208 -0.000001516 -0.000001688 48 1 -0.000000404 0.000002578 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000119 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= 5.32D-11 DEPred=-8.19D-11 R=-6.49D-01 Trust test=-6.49D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.13696618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55395 0.44605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 -0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 0.00000 2.04159 R43 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 0.00000 1.92492 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 0.00000 0.00000 1.89249 A36 1.98574 -0.00000 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0.00002 -0.75447 D7 1.35947 -0.00000 0.00002 0.00000 0.00002 1.35949 D8 3.03699 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 -0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 0.00000 -0.00001 0.00000 -0.00000 -1.02912 D11 1.05639 -0.00000 -0.00000 0.00000 -0.00000 1.05639 D12 3.12031 -0.00000 -0.00001 0.00000 -0.00000 3.12031 D13 1.97101 0.00000 -0.00000 0.00000 0.00000 1.97101 D14 -2.22667 -0.00000 -0.00000 0.00000 0.00000 -2.22666 D15 -0.16274 0.00000 -0.00000 0.00000 0.00000 -0.16274 D16 -0.01651 -0.00000 0.00000 0.00000 0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 -0.00000 0.00000 3.13110 D18 -3.02844 -0.00000 -0.00000 -0.00000 -0.00001 -3.02844 D19 0.11917 -0.00000 -0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 -0.00000 -0.00000 -0.00000 -3.13914 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12649 -0.00000 -0.00000 0.00000 -0.00000 -3.12649 D24 -0.00106 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -2.99637 D43 1.20276 -0.00000 -0.00001 0.00000 -0.00001 1.20275 D44 -0.90421 -0.00000 -0.00001 0.00000 -0.00001 -0.90422 D45 -0.88650 -0.00000 -0.00001 0.00000 -0.00001 -0.88651 D46 -2.97057 0.00000 -0.00001 0.00000 -0.00001 -2.97058 D47 1.20565 0.00000 -0.00001 0.00000 -0.00001 1.20564 D48 -3.06734 -0.00000 -0.00002 0.00000 -0.00002 -3.06735 D49 0.06876 -0.00000 -0.00002 0.00000 -0.00002 0.06873 D50 1.15336 -0.00000 -0.00002 0.00000 -0.00002 1.15334 D51 -1.99374 -0.00000 -0.00003 -0.00000 -0.00003 -1.99376 D52 -0.96527 -0.00000 -0.00002 0.00000 -0.00002 -0.96529 D53 2.17082 -0.00000 -0.00002 -0.00000 -0.00003 2.17080 D54 1.11844 -0.00000 -0.00000 0.00000 0.00000 1.11844 D55 -0.98365 -0.00000 -0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 -0.00000 -0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93038 -0.00000 -0.00001 0.00000 -0.00000 1.93037 D64 -1.22047 -0.00000 -0.00000 0.00000 -0.00000 -1.22047 D65 -2.17190 0.00000 -0.00001 0.00000 -0.00000 -2.17191 D66 0.96044 0.00000 -0.00001 0.00000 -0.00000 0.96043 D67 -0.10449 -0.00000 -0.00001 0.00000 -0.00001 -0.10449 D68 3.02785 -0.00000 -0.00001 0.00000 -0.00000 3.02785 D69 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D70 3.13171 -0.00000 -0.00000 -0.00000 -0.00000 3.13170 D71 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13370 0.00000 0.00001 0.00000 0.00001 -3.13369 D74 0.01548 -0.00000 0.00000 -0.00000 0.00000 0.01548 D75 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D78 -0.00163 -0.00000 -0.00000 -0.00000 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0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.397879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707096 2.595524 2 9 0 -3.549910 -0.986231 1.770202 3 9 0 -6.992724 -0.953930 -1.394697 4 8 0 -0.814902 0.232498 -1.269211 5 7 0 -2.113620 2.018086 0.699681 6 7 0 1.554236 -1.055076 0.250581 7 7 0 -1.845325 2.724897 -0.422787 8 7 0 -3.653283 3.571425 0.626082 9 7 0 8.627963 0.998972 -1.668096 10 6 0 -1.513031 -0.224048 -0.137164 11 6 0 -0.879499 -1.583694 0.285861 12 6 0 -1.361793 0.816098 1.000594 13 6 0 -2.998513 -0.432729 -0.467578 14 6 0 -0.817881 -2.562542 -0.891195 15 6 0 0.487910 -1.412381 0.896639 16 6 0 -3.943216 -0.798706 0.489562 17 6 0 -3.470729 -0.253390 -1.767730 18 6 0 2.656785 -0.986615 1.076200 19 6 0 -5.286717 -0.979868 0.211878 20 6 0 -4.810244 -0.424958 -2.099541 21 6 0 -3.197521 2.528915 1.301378 22 6 0 2.414573 -1.304173 2.384058 23 6 0 -5.696300 -0.785247 -1.097867 24 6 0 3.951404 -0.574437 0.500170 25 6 0 -2.795554 3.643937 -0.420667 26 6 0 5.149803 -0.724847 1.208841 27 6 0 3.986539 -0.017633 -0.784011 28 6 0 6.354439 -0.319869 0.656972 29 6 0 5.185968 0.388829 -1.347091 30 6 0 6.375621 0.240323 -0.625638 31 6 0 7.621268 0.659673 -1.202543 32 1 0 -1.532484 -2.000839 1.057463 33 1 0 -0.306868 1.078897 1.099845 34 1 0 -1.726898 0.428193 1.950455 35 1 0 -0.157110 -2.177641 -1.668626 36 1 0 -1.813178 -2.713637 -1.315794 37 1 0 -0.436466 -3.528692 -0.552624 38 1 0 -1.008389 1.180264 -1.368688 39 1 0 -2.756858 0.021744 -2.534263 40 1 0 -5.984101 -1.260586 0.990657 41 1 0 -5.164505 -0.283333 -3.113224 42 1 0 -3.605943 2.119105 2.213728 43 1 0 3.099178 -1.311024 3.219137 44 1 0 -2.864433 4.390468 -1.198567 45 1 0 5.151005 -1.172928 2.196276 46 1 0 3.059632 0.093969 -1.333904 47 1 0 7.278054 -0.441012 1.211308 48 1 0 5.205169 0.821683 -2.340816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751831 4.676601 0.000000 4 O 4.602027 4.266568 6.291967 0.000000 5 N 5.072391 3.497837 6.084814 2.958299 0.000000 6 N 2.560201 5.326002 8.704465 3.095227 4.806161 7 N 5.961603 4.635437 6.401101 2.826704 1.353329 8 N 7.156741 4.700205 5.976140 4.774618 2.188342 9 N 9.349086 12.808728 15.744664 9.482314 11.046564 10 C 3.851478 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113090 6.371217 2.391856 3.829768 12 C 3.662308 2.937439 6.370071 2.406594 1.449333 13 C 5.013318 2.370245 4.133392 2.419359 2.855174 14 C 3.921587 4.126957 6.400769 2.820488 5.019161 15 C 1.745602 4.153156 7.837109 3.015601 4.309855 16 C 5.232677 1.352736 3.588039 3.734034 3.365396 17 C 6.249055 3.613902 3.610313 2.745546 3.617936 18 C 2.534771 6.245375 9.960895 4.363461 5.650377 19 C 6.540180 2.333433 2.343548 4.864215 4.392519 20 C 7.397001 4.108330 2.353686 4.133334 4.590848 21 C 5.939775 3.563738 5.814000 4.190267 1.340830 22 C 1.715963 6.004412 10.143909 5.112459 5.863366 23 C 7.495020 3.587925 1.340626 4.989309 4.891365 24 C 3.982236 7.619205 11.113437 5.147769 6.598901 25 C 7.097411 5.177588 6.301218 4.034964 2.088925 26 C 4.707195 8.721723 12.420622 6.529545 7.780761 27 C 4.968482 8.016250 11.036024 4.832372 6.599806 28 C 6.081088 9.988966 13.518807 7.444107 8.784980 29 C 6.286964 9.376774 12.252584 6.003411 7.754208 30 C 6.760402 10.284000 13.443599 7.219270 8.774060 31 C 8.191660 11.676533 14.704061 8.447241 10.011582 32 H 2.776257 2.368002 6.076458 3.303956 4.076455 33 H 3.337231 3.902750 7.419960 2.566499 2.075226 34 H 3.340727 2.314403 6.389776 3.352056 2.059550 35 H 4.386976 4.975549 6.949686 2.530018 5.200090 36 H 4.788842 3.939993 5.470878 3.111018 5.151855 37 H 3.828927 4.642538 7.093871 3.847500 5.928563 38 H 5.213366 4.583193 6.353560 0.972417 2.490307 39 H 6.455401 4.491476 4.493675 2.327223 3.854547 40 H 6.946831 2.570650 2.607926 5.835831 5.080844 41 H 8.349683 5.191227 2.597195 4.752422 5.398396 42 H 5.817854 3.137351 5.825339 4.845623 2.128278 43 H 2.453021 6.812876 11.102318 6.152052 6.678615 44 H 8.044392 6.179997 6.756023 4.636194 3.129739 45 H 4.441314 8.713342 12.665434 7.041084 8.074475 46 H 4.896156 7.381623 10.107010 3.877549 5.882196 47 H 6.782586 10.856079 14.515835 8.491321 9.721753 48 H 7.107835 9.839738 12.362708 6.143023 8.015028 6 7 8 9 10 6 N 0.000000 7 N 5.128219 0.000000 8 N 6.975942 2.255094 0.000000 9 N 7.611705 10.687346 12.755774 0.000000 10 C 3.201418 2.981321 4.423668 10.328566 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.545002 2.429677 3.603195 10.341691 1.548958 13 C 4.650870 3.361911 4.202149 11.775650 1.536027 14 C 3.033652 5.406667 6.925834 10.124817 2.553498 15 C 1.296962 4.929699 6.485445 8.868650 2.546497 16 C 5.508613 4.201107 4.381865 12.881059 2.574649 17 C 5.474171 3.649794 4.515846 12.163744 2.547977 18 C 1.379111 6.024223 7.797133 6.865033 4.409209 19 C 6.841476 5.096201 4.853240 14.179860 3.864428 20 C 6.813716 4.639378 4.973796 13.520322 3.842253 21 C 6.043870 2.199906 1.323091 12.288229 3.533513 22 C 2.313861 6.500654 7.980026 7.767281 4.790543 23 C 7.379796 5.254222 5.111409 14.446214 4.328699 24 C 2.457585 6.733462 8.662292 5.389545 5.512623 25 C 6.438321 1.321959 1.355227 11.791890 4.084917 26 C 3.735694 7.968359 9.812843 4.831762 6.815855 27 C 2.839501 6.454656 8.557838 4.833002 5.541326 28 C 4.873154 8.813206 10.737673 3.509159 7.908028 29 C 4.222191 7.466634 9.599723 3.510363 6.834920 30 C 5.068685 8.590588 10.641521 2.595248 7.917391 31 C 6.469993 9.720573 11.787182 1.159870 9.238582 32 H 3.327666 4.962014 5.977792 10.939022 2.141144 33 H 2.956146 2.719297 4.199481 9.354094 2.163951 34 H 3.981897 3.304716 3.917247 10.983754 2.197569 35 H 2.805746 5.332641 7.109196 9.341755 2.828502 36 H 4.067411 5.511456 6.830730 11.087155 2.770797 37 H 3.275181 6.411638 7.883458 10.193522 3.500324 38 H 3.766408 1.995264 4.085611 9.642707 1.934788 39 H 5.244085 3.549121 4.836486 11.459466 2.711753 40 H 7.577366 5.917040 5.377170 15.022882 4.726189 41 H 7.553295 5.225405 5.579010 13.927128 4.711021 42 H 6.368424 3.227688 2.152230 12.883777 3.923944 43 H 3.356289 7.348495 8.726854 7.732308 5.806784 44 H 7.160909 2.101082 2.149990 11.991575 4.924086 45 H 4.091010 8.426218 10.123729 5.633805 7.124232 46 H 2.469234 5.640081 7.810088 5.651285 4.737359 47 H 5.836280 9.794350 11.659172 3.490957 8.896551 48 H 4.854573 7.550531 9.738364 3.492779 7.147296 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169237 3.087474 1.393743 3.845169 4.491902 17 C 3.563905 3.640746 1.394828 3.624651 4.910492 18 C 3.672389 4.405049 5.888330 4.292726 2.217553 19 C 4.449006 4.387778 2.448857 4.867455 5.831147 20 C 4.741684 4.800299 2.438388 4.687038 6.166241 21 C 4.828877 2.528658 3.455451 6.032661 5.411102 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074820 5.075017 2.792775 5.196197 6.528078 24 C 4.939853 5.514896 7.018402 5.351125 3.585406 25 C 5.612360 3.474526 4.081984 6.530924 6.171125 26 C 6.159707 6.694681 8.324107 6.587907 4.722650 27 C 5.222595 5.699525 7.004526 5.437877 4.124356 28 C 7.352879 7.806967 9.420990 7.672586 5.972201 29 C 6.583864 6.969029 8.272498 6.705568 5.509123 30 C 7.536221 7.927403 9.399594 7.724833 6.301897 31 C 8.916898 9.250603 10.701086 9.038741 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181561 2.622866 34 H 2.745296 1.089039 2.864449 4.224427 3.066531 35 H 2.166711 4.187896 3.544122 1.090488 2.753590 36 H 2.171135 4.245991 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019490 1.092498 2.726464 38 H 3.223913 2.423016 2.715573 3.777948 3.753988 39 H 3.749001 3.882321 2.129819 3.624615 4.935211 40 H 5.163148 5.067391 3.424257 5.650335 6.474473 41 H 5.621922 5.709017 3.422469 5.387518 7.021648 42 H 4.986070 2.864564 3.751030 6.271495 5.564687 43 H 4.950588 5.417273 7.179491 5.814162 3.496140 44 H 6.467930 4.457618 4.880118 7.254461 7.021478 45 H 6.339195 6.913929 8.605733 6.862296 4.846737 46 H 4.577657 5.051767 6.142397 4.721033 3.722656 47 H 8.289020 8.733366 10.412807 8.629344 6.866487 48 H 7.050422 7.368178 8.507818 7.059144 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628685 6.794996 0.000000 19 C 1.383807 2.782882 7.990389 0.000000 20 C 2.755881 1.390624 8.133714 2.424378 0.000000 21 C 3.505448 4.151540 6.832463 4.226501 4.784609 22 C 6.653277 7.278616 1.367481 8.008333 8.548313 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897812 7.767528 1.475717 9.251506 9.140422 25 C 4.677897 4.178468 7.308257 5.290140 4.840815 26 C 9.121722 9.132130 2.510230 10.487131 10.499422 27 C 8.069268 7.525565 2.483456 9.376085 8.903928 28 C 10.310141 10.120154 3.780601 11.668342 11.500415 29 C 9.387520 8.690672 3.763104 10.676181 10.057469 30 C 10.430803 9.924652 4.269821 11.755868 11.302149 31 C 11.778259 11.143855 5.705175 13.088344 12.510936 32 H 2.753046 3.846048 4.310333 3.981414 4.815993 33 H 4.137737 4.473029 3.612497 5.461309 5.725212 34 H 2.924304 4.162979 4.688569 4.204473 5.161139 35 H 4.570977 3.833097 4.107386 5.593194 4.990916 36 H 3.385755 3.000756 5.355820 4.171956 3.851587 37 H 4.564676 4.627184 4.322433 5.532259 5.581760 38 H 3.997827 2.877102 4.909821 5.046627 4.191060 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405896 4.636704 7.082459 4.054139 5.150426 43 H 7.570229 8.315714 2.212042 8.914959 9.572482 44 H 5.562471 4.717729 8.035635 6.057832 5.271268 45 H 9.260549 9.533792 2.740514 10.626436 10.873821 46 H 7.291212 6.553966 2.671806 8.555940 7.924041 47 H 11.250145 11.155546 4.655327 12.615970 12.533512 48 H 9.712345 8.761016 4.630357 10.947214 10.095584 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794157 8.841908 0.000000 24 C 7.834530 2.538386 9.781429 0.000000 25 C 2.090524 7.713346 5.337658 8.010248 0.000000 26 C 8.959539 3.032860 11.088845 1.400356 9.212507 27 C 7.902182 3.763366 9.718287 1.400137 7.715952 28 C 9.988532 4.412961 12.186728 2.421563 10.029728 29 C 9.048605 4.946551 10.948257 2.421653 8.669411 30 C 10.029760 5.208997 12.124606 2.794298 9.784532 31 C 11.260989 6.620429 13.396132 4.229676 10.864039 32 H 4.832236 4.221901 4.843602 5.693700 5.970235 33 H 3.240223 3.838549 6.111543 4.607169 3.883935 34 H 2.645196 4.510087 5.149840 5.945731 4.135850 35 H 6.341663 4.878601 5.739961 4.914654 6.512262 36 H 6.020827 5.792182 4.341062 6.411264 6.495003 37 H 6.910524 4.658434 5.957317 5.393460 7.551775 38 H 3.706805 5.654396 5.090489 5.583114 3.187850 39 H 4.603502 7.258900 3.369686 7.386744 4.193932 40 H 4.714010 8.513588 2.161183 9.971241 6.017725 41 H 5.591643 9.418315 2.143918 9.810258 5.318387 42 H 1.080340 6.927803 4.875604 8.203959 3.149902 43 H 7.620456 1.079855 9.811901 2.943065 8.517493 44 H 3.134653 8.551727 5.900647 8.601839 1.080361 45 H 9.176185 2.746006 11.343090 2.161946 9.653931 46 H 7.212880 4.024196 8.803129 2.146125 6.907929 47 H 10.888813 5.076795 13.182741 3.404427 10.992168 48 H 9.315869 5.884822 11.089146 3.404744 8.698486 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146848 8.074007 7.525290 8.390099 33 H 5.748098 4.815043 6.820974 6.052680 6.952421 34 H 7.012026 6.349758 8.218315 7.659183 8.504256 35 H 6.209167 4.755840 7.159608 5.936214 7.043504 36 H 7.668909 6.417784 8.736812 7.655999 8.732618 37 H 6.493898 5.651907 7.607631 6.898545 7.785585 38 H 6.942365 5.169731 7.782348 6.244750 7.480590 39 H 8.779721 6.966946 9.660041 8.039441 9.332352 40 H 11.148921 10.203335 12.378847 11.530658 12.554994 41 H 11.191968 9.446558 12.120305 10.521565 11.816802 42 H 9.260720 8.437883 10.372140 9.642146 10.546252 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807652 8.157146 10.517505 8.991337 10.145470 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266321 3.314921 0.000000 34 H 9.868292 2.595270 1.778606 0.000000 35 H 8.292813 3.058508 4.276903 4.727827 0.000000 36 H 10.020021 2.493837 4.742109 4.532872 1.776047 37 H 9.104498 2.475473 4.896664 4.856702 1.774496 38 H 8.646942 4.034885 2.568280 3.478300 3.477092 39 H 10.482648 4.300049 4.508521 4.619384 3.513589 40 H 13.914150 4.513240 6.141342 4.679419 6.470440 41 H 12.962097 5.791031 6.572843 6.161514 5.545203 42 H 11.825866 4.755010 3.634097 2.541516 6.740115 43 H 6.624515 5.157613 4.669504 5.284453 5.936721 44 H 11.129635 6.907428 4.773923 5.187480 7.119734 45 H 4.583949 6.830180 6.005102 7.066086 6.642515 46 H 4.598456 5.585193 4.269255 5.814602 3.952174 47 H 2.675066 8.948872 7.736510 9.076950 8.160366 48 H 2.675715 8.056730 6.502835 8.162316 6.180762 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813244 0.000000 39 H 3.139667 4.681527 2.399558 0.000000 40 H 4.982738 6.188882 6.023451 4.948185 0.000000 41 H 4.513151 6.280397 4.739074 2.495002 4.297511 42 H 6.247154 7.042435 4.523539 5.259590 4.309739 43 H 6.831117 5.625390 6.642798 8.316912 9.352787 44 H 7.182423 8.308150 3.712041 4.569619 6.816117 45 H 7.950363 6.657771 7.495640 9.291907 11.200526 46 H 5.623811 5.094779 4.210706 5.939497 9.435439 47 H 9.705749 8.494648 8.828933 10.721143 13.289287 48 H 7.925046 7.345165 6.299359 8.004448 11.858934 41 42 43 44 45 41 H 0.000000 42 H 6.047913 0.000000 43 H 10.461521 7.598374 0.000000 44 H 5.549835 4.165655 9.358834 0.000000 45 H 11.635804 9.355315 2.296804 10.330711 0.000000 46 H 8.422872 7.817721 4.765056 7.319342 4.294303 47 H 13.173600 11.225883 4.717129 11.490029 2.455646 48 H 10.456951 10.003143 6.316385 8.897159 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833462 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4189214814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3767884736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000441 -0.000003005 -0.000001990 2 9 0.000000272 -0.000001974 -0.000000398 3 9 -0.000000329 0.000001638 0.000000207 4 8 -0.000000254 0.000001428 0.000000450 5 7 -0.000000177 -0.000000534 0.000003044 6 7 0.000000120 -0.000000247 -0.000001378 7 7 0.000000045 0.000000389 0.000003338 8 7 0.000000166 -0.000000852 0.000005001 9 7 -0.000000318 0.000001735 -0.000000244 10 6 -0.000000047 0.000000129 0.000000068 11 6 -0.000000041 -0.000000309 -0.000001559 12 6 0.000000215 -0.000001181 0.000001226 13 6 -0.000000157 0.000000545 0.000000161 14 6 -0.000000214 0.000000994 -0.000002691 15 6 0.000000083 -0.000001096 -0.000001554 16 6 0.000000252 -0.000000478 -0.000000155 17 6 -0.000000301 0.000002011 0.000000435 18 6 0.000000263 -0.000001269 -0.000001395 19 6 -0.000000070 -0.000000166 -0.000000088 20 6 -0.000000277 0.000002427 0.000000413 21 6 0.000000355 -0.000001570 0.000003573 22 6 0.000000420 -0.000002838 -0.000001884 23 6 -0.000000157 0.000001331 0.000000275 24 6 0.000000065 -0.000000688 -0.000001255 25 6 0.000000084 0.000000541 0.000004703 26 6 0.000000140 -0.000001492 -0.000001666 27 6 -0.000000135 0.000000817 -0.000000572 28 6 0.000000080 -0.000000951 -0.000001267 29 6 -0.000000320 0.000001457 -0.000000383 30 6 -0.000000164 0.000000583 -0.000000744 31 6 0.000000012 0.000001316 -0.000000587 32 1 0.000000172 -0.000001216 -0.000001896 33 1 0.000000250 -0.000001268 0.000001390 34 1 0.000000347 -0.000002213 0.000000926 35 1 -0.000000319 0.000001885 -0.000002351 36 1 -0.000000257 0.000001508 -0.000002667 37 1 -0.000000138 0.000000603 -0.000003847 38 1 -0.000000189 0.000001536 0.000001630 39 1 -0.000000412 0.000002856 0.000000631 40 1 0.000000169 -0.000001041 -0.000000253 41 1 -0.000000556 0.000003549 0.000000683 42 1 0.000000459 -0.000002423 0.000003087 43 1 0.000000545 -0.000003767 -0.000001955 44 1 -0.000000156 0.000001386 0.000005578 45 1 0.000000390 -0.000002629 -0.000002163 46 1 -0.000000214 0.000001483 -0.000000318 47 1 0.000000243 -0.000001546 -0.000001690 48 1 -0.000000387 0.000002606 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005578 RMS 0.000001545 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 0.000000077 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= -3.64D-12 DEPred=-4.40D-11 R= 8.27D-02 Trust test= 8.27D-02 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.28279657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18376 0.00000 0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 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2.11121 A59 2.25079 -0.00000 0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 0.00000 -0.00000 -0.00000 2.06840 A61 2.08433 -0.00000 0.00000 0.00000 0.00000 2.08433 A62 2.13046 -0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 0.00000 0.00000 2.15647 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07434 A72 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.973481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707102 2.595526 2 9 0 -3.549914 -0.986173 1.770215 3 9 0 -6.992720 -0.953955 -1.394694 4 8 0 -0.814903 0.232493 -1.269219 5 7 0 -2.113618 2.018095 0.699670 6 7 0 1.554234 -1.055068 0.250585 7 7 0 -1.845335 2.724899 -0.422806 8 7 0 -3.653292 3.571422 0.626069 9 7 0 8.627964 0.998979 -1.668085 10 6 0 -1.513029 -0.224042 -0.137166 11 6 0 -0.879500 -1.583687 0.285867 12 6 0 -1.361785 0.816112 1.000584 13 6 0 -2.998511 -0.432725 -0.467576 14 6 0 -0.817884 -2.562542 -0.891183 15 6 0 0.487909 -1.412375 0.896644 16 6 0 -3.943217 -0.798679 0.489570 17 6 0 -3.470723 -0.253422 -1.767734 18 6 0 2.656785 -0.986616 1.076202 19 6 0 -5.286717 -0.979848 0.211887 20 6 0 -4.810237 -0.424999 -2.099545 21 6 0 -3.197518 2.528921 1.301370 22 6 0 2.414576 -1.304183 2.384059 23 6 0 -5.696296 -0.785261 -1.097865 24 6 0 3.951404 -0.574436 0.500173 25 6 0 -2.795571 3.643933 -0.420687 26 6 0 5.149811 -0.724917 1.208815 27 6 0 3.986530 -0.017560 -0.783977 28 6 0 6.354447 -0.319936 0.656948 29 6 0 5.185958 0.388905 -1.347056 30 6 0 6.375620 0.240328 -0.625631 31 6 0 7.621268 0.659680 -1.202534 32 1 0 -1.532487 -2.000825 1.057471 33 1 0 -0.306859 1.078913 1.099824 34 1 0 -1.726880 0.428213 1.950451 35 1 0 -0.157112 -2.177648 -1.668616 36 1 0 -1.813180 -2.713639 -1.315782 37 1 0 -0.436471 -3.528690 -0.552605 38 1 0 -1.008399 1.180257 -1.368708 39 1 0 -2.756850 0.021691 -2.534273 40 1 0 -5.984103 -1.260545 0.990672 41 1 0 -5.164496 -0.283403 -3.113234 42 1 0 -3.605930 2.119115 2.213726 43 1 0 3.099185 -1.311039 3.219134 44 1 0 -2.864460 4.390458 -1.198591 45 1 0 5.151019 -1.173057 2.196223 46 1 0 3.059615 0.094094 -1.333848 47 1 0 7.278070 -0.441134 1.211260 48 1 0 5.205153 0.821814 -2.340757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447094 0.000000 3 F 8.751828 4.676601 0.000000 4 O 4.602038 4.266567 6.291965 0.000000 5 N 5.072408 3.497805 6.084823 2.958303 0.000000 6 N 2.560201 5.326007 8.704458 3.095227 4.806157 7 N 5.961626 4.635405 6.401101 2.826710 1.353328 8 N 7.156756 4.700152 5.976144 4.774622 2.188342 9 N 9.349084 12.808726 15.744664 9.482316 11.046558 10 C 3.851487 2.892723 5.669317 1.406182 2.467424 11 C 2.835115 3.113106 6.371209 2.391856 3.829767 12 C 3.662325 2.937426 6.370080 2.406594 1.449333 13 C 5.013322 2.370245 4.133392 2.419358 2.855174 14 C 3.921580 4.126981 6.400756 2.820487 5.019161 15 C 1.745602 4.153166 7.837103 3.015605 4.309857 16 C 5.232684 1.352736 3.588039 3.734033 3.365381 17 C 6.249052 3.613901 3.610314 2.745544 3.617956 18 C 2.534771 6.245380 9.960890 4.363467 5.650382 19 C 6.540183 2.333433 2.343548 4.864213 4.392511 20 C 7.396997 4.108330 2.353686 4.133332 4.590868 21 C 5.939786 3.563690 5.814012 4.190270 1.340830 22 C 1.715963 6.004422 10.143907 5.112470 5.863381 23 C 7.495019 3.587925 1.340626 4.989307 4.891372 24 C 3.982235 7.619207 11.113433 5.147773 6.598902 25 C 7.097432 5.177544 6.301215 4.034969 2.088925 26 C 4.707194 8.721734 12.420619 6.529556 7.780793 27 C 4.968479 8.016240 11.036020 4.832364 6.599766 28 C 6.081087 9.988975 13.518804 7.444117 8.785007 29 C 6.286961 9.376763 12.252581 6.003404 7.754171 30 C 6.760399 10.283998 13.443596 7.219272 8.774055 31 C 8.191658 11.676531 14.704060 8.447243 10.011577 32 H 2.776257 2.368024 6.076446 3.303956 4.076451 33 H 3.337259 3.902744 7.419967 2.566495 2.075226 34 H 3.340734 2.314395 6.389792 3.352056 2.059550 35 H 4.386970 4.975568 6.949676 2.530017 5.200091 36 H 4.788836 3.940021 5.470863 3.111017 5.151856 37 H 3.828913 4.642566 7.093855 3.847499 5.928562 38 H 5.213387 4.583182 6.353552 0.972417 2.490315 39 H 6.455396 4.491476 4.493675 2.327221 3.854577 40 H 6.946837 2.570651 2.607925 5.835829 5.080829 41 H 8.349675 5.191227 2.597195 4.752420 5.398424 42 H 5.817858 3.137300 5.825358 4.845624 2.128278 43 H 2.453022 6.812887 11.102318 6.152064 6.678634 44 H 8.044416 6.179953 6.756014 4.636199 3.129739 45 H 4.441315 8.713360 12.665428 7.041099 8.074532 46 H 4.896152 7.381603 10.107005 3.877528 5.882119 47 H 6.782587 10.856092 14.515833 8.491335 9.721797 48 H 7.107832 9.839721 12.362705 6.143009 8.014966 6 7 8 9 10 6 N 0.000000 7 N 5.128223 0.000000 8 N 6.975940 2.255094 0.000000 9 N 7.611705 10.687353 12.755778 0.000000 10 C 3.201415 2.981320 4.423664 10.328564 0.000000 11 C 2.490732 4.472020 5.863857 10.043902 1.558509 12 C 3.544993 2.429676 3.603194 10.341678 1.548958 13 C 4.650866 3.361905 4.202142 11.775649 1.536026 14 C 3.033655 5.406669 6.925830 10.124823 2.553498 15 C 1.296962 4.929706 6.485445 8.868650 2.546498 16 C 5.508613 4.201087 4.381834 12.881057 2.574649 17 C 5.474162 3.649809 4.515867 12.163744 2.547976 18 C 1.379111 6.024239 7.797142 6.865032 4.409210 19 C 6.841474 5.096184 4.853213 14.179858 3.864427 20 C 6.813707 4.639392 4.973819 13.520323 3.842252 21 C 6.043863 2.199906 1.323091 12.288222 3.533510 22 C 2.313861 6.500679 7.980043 7.767278 4.790549 23 C 7.379791 5.254220 5.111409 14.446214 4.328699 24 C 2.457585 6.733475 8.662298 5.389544 5.512623 25 C 6.438324 1.321959 1.355228 11.791901 4.084915 26 C 3.735689 7.968405 9.812887 4.831761 6.815862 27 C 2.839507 6.454624 8.557798 4.833002 5.541313 28 C 4.873150 8.813247 10.737713 3.509158 7.908034 29 C 4.222195 7.466605 9.599687 3.510363 6.834908 30 C 5.068685 8.590596 10.641524 2.595248 7.917388 31 C 6.469993 9.720580 11.787186 1.159870 9.238580 32 H 3.327667 4.962011 5.977781 10.939023 2.141143 33 H 2.956137 2.719298 4.199484 9.354078 2.163951 34 H 3.981881 3.304715 3.917246 10.983732 2.197570 35 H 2.805749 5.332645 7.109196 9.341762 2.828502 36 H 4.067413 5.511455 6.830724 11.087161 2.770798 37 H 3.275184 6.411640 7.883452 10.193530 3.500324 38 H 3.766415 1.995272 4.085617 9.642716 1.934788 39 H 5.244072 3.549152 4.836524 11.459466 2.711751 40 H 7.577367 5.917017 5.377130 15.022881 4.726189 41 H 7.553283 5.225429 5.579050 13.927128 4.711020 42 H 6.368411 3.227688 2.152230 12.883762 3.923941 43 H 3.356289 7.348524 8.726876 7.732302 5.806792 44 H 7.160916 2.101082 2.149991 11.991596 4.924084 45 H 4.091000 8.426288 10.123802 5.633805 7.124245 46 H 2.469246 5.640006 7.810008 5.651286 4.737334 47 H 5.836275 9.794410 11.659234 3.490955 8.896561 48 H 4.854580 7.550473 9.738298 3.492779 7.147279 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526380 2.528629 0.000000 14 C 1.532123 3.910232 3.077450 0.000000 15 C 1.507383 2.897986 3.869875 2.494856 0.000000 16 C 3.169242 3.087471 1.393743 3.845179 4.491905 17 C 3.563891 3.640757 1.394828 3.624629 4.910484 18 C 3.672389 4.405048 5.888330 4.292723 2.217552 19 C 4.449006 4.387779 2.448857 4.867459 5.831147 20 C 4.741671 4.800311 2.438388 4.687016 6.166232 21 C 4.828872 2.528657 3.455448 6.032657 5.411098 22 C 3.915542 4.546488 6.180030 4.770689 2.436423 23 C 5.074813 5.075025 2.792775 5.196187 6.528072 24 C 4.939853 5.514890 7.018400 5.351126 3.585405 25 C 5.612358 3.474525 4.081976 6.530922 6.171130 26 C 6.159700 6.694700 8.324111 6.587886 4.722646 27 C 5.222601 5.699486 7.004518 5.437906 4.124360 28 C 7.352874 7.806979 9.420993 7.672570 5.972198 29 C 6.583870 6.968993 8.272491 6.705593 5.509126 30 C 7.536221 7.927392 9.399592 7.724837 6.301896 31 C 8.916899 9.250591 10.701085 9.038746 7.719117 32 H 1.093512 2.822677 2.633236 2.150218 2.110483 33 H 2.842514 1.091687 3.462194 4.181561 2.622871 34 H 2.745293 1.089039 2.864457 4.224426 3.066523 35 H 2.166711 4.187895 3.544122 1.090488 2.753589 36 H 2.171135 4.245993 2.706849 1.092579 3.447191 37 H 2.163873 4.705944 4.019488 1.092498 2.726462 38 H 3.223914 2.423021 2.715566 3.777946 3.753997 39 H 3.748982 3.882335 2.129819 3.624582 4.935199 40 H 5.163153 5.067389 3.424257 5.650345 6.474476 41 H 5.621905 5.709032 3.422468 5.387487 7.021636 42 H 4.986061 2.864562 3.751030 6.271489 5.564678 43 H 4.950589 5.417286 7.179496 5.814155 3.496140 44 H 6.467928 4.457618 4.880107 7.254460 7.021485 45 H 6.339182 6.913968 8.605739 6.862255 4.846728 46 H 4.577669 5.051699 6.142382 4.721088 3.722663 47 H 8.289012 8.733392 10.412813 8.629317 6.866482 48 H 7.050432 7.368125 8.507807 7.059186 6.142048 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628687 6.794991 0.000000 19 C 1.383807 2.782881 7.990389 0.000000 20 C 2.755881 1.390624 8.133709 2.424379 0.000000 21 C 3.505425 4.151562 6.832465 4.226486 4.784635 22 C 6.653282 7.278615 1.367481 8.008336 8.548310 23 C 2.365040 2.384272 8.633718 1.386027 1.385010 24 C 7.897813 7.767524 1.475717 9.251505 9.140417 25 C 4.677869 4.178485 7.308273 5.290114 4.840832 26 C 9.121728 9.132128 2.510229 10.487133 10.499417 27 C 8.069260 7.525559 2.483456 9.376078 8.903923 28 C 10.310145 10.120152 3.780600 11.668344 11.500412 29 C 9.387513 8.690667 3.763104 10.676175 10.057466 30 C 10.430801 9.924650 4.269820 11.755866 11.302146 31 C 11.778257 11.143854 5.705174 13.088342 12.510935 32 H 2.753051 3.846032 4.310333 3.981413 4.815977 33 H 4.137736 4.473035 3.612500 5.461310 5.725219 34 H 2.924309 4.162993 4.688558 4.204482 5.161156 35 H 4.570986 3.833079 4.107383 5.593198 4.990897 36 H 3.385768 3.000730 5.355818 4.171962 3.851560 37 H 4.564686 4.627160 4.322429 5.532263 5.581734 38 H 3.997817 2.877099 4.909837 5.046616 4.191055 39 H 3.350238 1.082998 6.584805 3.865838 2.145908 40 H 2.151660 3.865253 8.645653 1.082425 3.409625 41 H 3.838909 2.163361 8.900467 3.399471 1.083103 42 H 3.405877 4.636727 7.082452 4.054130 5.150454 43 H 7.570235 8.315715 2.212042 8.914963 9.572481 44 H 5.562440 4.717742 8.035656 6.057801 5.271280 45 H 9.260559 9.533788 2.740512 10.626441 10.873814 46 H 7.291197 6.553957 2.671806 8.555928 7.924035 47 H 11.250154 11.155546 4.655326 12.615975 12.533510 48 H 9.712333 8.761011 4.630357 10.947205 10.095582 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 4.794166 8.841907 0.000000 24 C 7.834528 2.538385 9.781426 0.000000 25 C 2.090525 7.713370 5.337653 8.010262 0.000000 26 C 8.959572 3.032862 11.088844 1.400356 9.212558 27 C 7.902138 3.763361 9.718283 1.400137 7.715919 28 C 9.988559 4.412962 12.186727 2.421562 10.029775 29 C 9.048564 4.946546 10.948253 2.421653 8.669382 30 C 10.029754 5.208994 12.124604 2.794297 9.784543 31 C 11.260983 6.620426 13.396131 4.229675 10.864050 32 H 4.832226 4.221901 4.843592 5.693701 5.970228 33 H 3.240224 3.838570 6.111548 4.607163 3.883937 34 H 2.645195 4.510086 5.149855 5.945715 4.135849 35 H 6.341662 4.878595 5.739953 4.914655 6.512265 36 H 6.020823 5.792177 4.341051 6.411265 6.494999 37 H 6.910518 4.658422 5.957305 5.393460 7.551773 38 H 3.706812 5.654420 5.090481 5.583128 3.187856 39 H 4.603536 7.258896 3.369686 7.386738 4.193969 40 H 4.713984 8.513592 2.161183 9.971241 6.017689 41 H 5.591681 9.418309 2.143918 9.810252 5.318419 42 H 1.080340 6.927805 4.875619 8.203949 3.149902 43 H 7.620471 1.079855 9.811902 2.943062 8.517523 44 H 3.134654 8.551757 5.900636 8.601859 1.080361 45 H 9.176245 2.746014 11.343088 2.161945 9.654009 46 H 7.212800 4.024188 8.803121 2.146125 6.907853 47 H 10.888861 5.076798 13.182741 3.404426 10.992237 48 H 9.315803 5.884816 11.089142 3.404744 8.698425 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385965 2.425665 0.000000 30 C 2.408215 2.408180 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804700 6.146854 8.074003 7.525295 8.390099 33 H 5.748124 4.814992 6.820991 6.052634 6.952406 34 H 7.012034 6.349714 8.218317 7.659141 8.504235 35 H 6.209144 4.755873 7.159591 5.936244 7.043509 36 H 7.668889 6.417811 8.736797 7.656024 8.732622 37 H 6.493866 5.651947 7.607607 6.898581 7.785591 38 H 6.942396 5.169719 7.782376 6.244740 7.480600 39 H 8.779716 6.966940 9.660038 8.039436 9.332348 40 H 11.148925 10.203329 12.378851 11.530652 12.554992 41 H 11.191960 9.446554 12.120299 10.521563 11.816799 42 H 9.260743 8.437835 10.372157 9.642100 10.546238 43 H 2.930868 4.299461 4.259556 5.300427 5.284316 44 H 9.807712 8.157119 10.517561 8.991313 10.145489 45 H 1.084345 3.401881 2.132000 3.872437 3.385287 46 H 3.391878 1.083511 3.871771 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872325 2.147826 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266305 3.314927 0.000000 34 H 9.868271 2.595270 1.778606 0.000000 35 H 8.292819 3.058508 4.276900 4.727824 0.000000 36 H 10.020026 2.493837 4.742110 4.532875 1.776046 37 H 9.104505 2.475474 4.896666 4.856700 1.774496 38 H 8.646952 4.034885 2.568284 3.478304 3.477091 39 H 10.482647 4.300030 4.508529 4.619398 3.513558 40 H 13.914149 4.513244 6.141342 4.679426 6.470450 41 H 12.962096 5.791011 6.572853 6.161534 5.545176 42 H 11.825851 4.754997 3.634098 2.541514 6.740111 43 H 6.624509 5.157613 4.669527 5.284455 5.936715 44 H 11.129655 6.907421 4.773926 5.187479 7.119738 45 H 4.583950 6.830168 6.005155 7.066114 6.642472 46 H 4.598457 5.585203 4.269166 5.814533 3.952241 47 H 2.675066 8.948866 7.736544 9.076965 8.160337 48 H 2.675715 8.056738 6.502766 8.162259 6.180811 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976544 4.813243 0.000000 39 H 3.139628 4.681493 2.399561 0.000000 40 H 4.982751 6.188895 6.023439 4.948185 0.000000 41 H 4.513114 6.280361 4.739072 2.495002 4.297512 42 H 6.247151 7.042426 4.523544 5.259621 4.309718 43 H 6.831112 5.625376 6.642824 8.316911 9.352792 44 H 7.182417 8.308149 3.712047 4.569655 6.816075 45 H 7.950323 6.657710 7.495682 9.291899 11.200534 46 H 5.623862 5.094853 4.210666 5.939489 9.435427 47 H 9.705723 8.494608 8.828970 10.721140 13.289294 48 H 7.925087 7.345223 6.299332 8.004445 11.858925 41 42 43 44 45 41 H 0.000000 42 H 6.047951 0.000000 43 H 10.461517 7.598380 0.000000 44 H 5.549864 4.165655 9.358869 0.000000 45 H 11.635792 9.355365 2.296826 10.330797 0.000000 46 H 8.422869 7.817640 4.765041 7.319270 4.294303 47 H 13.173593 11.225920 4.717136 11.490108 2.455648 48 H 10.456951 10.003074 6.316372 8.897102 4.956473 46 47 48 46 H 0.000000 47 H 4.955745 0.000000 48 H 2.479269 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833462 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4190366032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769035567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2697 1915. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000003011 -0.000002065 2 9 0.000000295 -0.000002021 -0.000000408 3 9 -0.000000482 0.000001720 0.000000174 4 8 -0.000000159 0.000001501 0.000000348 5 7 0.000000218 -0.000000785 0.000002717 6 7 -0.000000205 -0.000000427 -0.000001130 7 7 -0.000000015 0.000000445 0.000003280 8 7 0.000000253 -0.000000451 0.000004614 9 7 -0.000000308 0.000001758 -0.000000263 10 6 0.000000001 0.000000111 0.000000462 11 6 0.000000117 -0.000000212 -0.000001440 12 6 0.000000255 -0.000001320 0.000000993 13 6 -0.000000131 0.000000497 0.000000229 14 6 -0.000000184 0.000000930 -0.000002683 15 6 0.000000410 -0.000001042 -0.000001808 16 6 0.000000275 -0.000000585 0.000000010 17 6 -0.000000578 0.000002124 0.000000113 18 6 0.000000168 -0.000001139 -0.000001574 19 6 -0.000000432 -0.000000206 -0.000000473 20 6 -0.000000407 0.000002464 0.000000515 21 6 0.000000269 -0.000001500 0.000003511 22 6 0.000000493 -0.000002861 -0.000001750 23 6 0.000000298 0.000001247 0.000000478 24 6 0.000000047 -0.000000756 -0.000001332 25 6 -0.000000064 0.000000351 0.000005136 26 6 0.000000238 -0.000001363 -0.000001659 27 6 -0.000000205 0.000000715 -0.000000618 28 6 0.000000057 -0.000000847 -0.000001473 29 6 -0.000000034 0.000001397 -0.000000223 30 6 -0.000000031 0.000000601 -0.000000757 31 6 -0.000000224 0.000001241 -0.000000470 32 1 0.000000179 -0.000001265 -0.000001877 33 1 0.000000173 -0.000001269 0.000001358 34 1 0.000000352 -0.000002253 0.000000920 35 1 -0.000000328 0.000001875 -0.000002321 36 1 -0.000000299 0.000001491 -0.000002672 37 1 -0.000000141 0.000000613 -0.000003856 38 1 -0.000000115 0.000001677 0.000001715 39 1 -0.000000416 0.000002950 0.000000693 40 1 0.000000263 -0.000001088 -0.000000243 41 1 -0.000000559 0.000003645 0.000000751 42 1 0.000000284 -0.000002491 0.000003294 43 1 0.000000573 -0.000003737 -0.000001903 44 1 -0.000000140 0.000001351 0.000005656 45 1 0.000000374 -0.000002583 -0.000002102 46 1 -0.000000218 0.000001436 -0.000000314 47 1 0.000000198 -0.000001489 -0.000001673 48 1 -0.000000403 0.000002561 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001550 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 0.000000099 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= 2.50D-11 DEPred=-3.97D-11 R=-6.29D-01 Trust test=-6.29D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.76145834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.68892. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 -0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 R19 2.89529 0.00000 -0.00000 0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 0.00000 -0.00000 0.00000 -0.00000 1.56153 A2 1.87550 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1.87459 A21 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 -0.00000 1.94845 A26 1.90754 0.00000 0.00000 -0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 -0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 0.00000 1.92471 A31 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 -0.00000 0.00000 1.90048 A34 1.89814 0.00000 -0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 -0.00000 0.00000 -0.00000 0.00000 1.89249 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 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-0.00000 -0.00137 D118 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 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 0.000034 0.000004 NO Predicted change in Energy=-4.602232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707111 2.595520 2 9 0 -3.549911 -0.986208 1.770208 3 9 0 -6.992726 -0.953934 -1.394690 4 8 0 -0.814904 0.232493 -1.269217 5 7 0 -2.113615 2.018088 0.699676 6 7 0 1.554234 -1.055074 0.250581 7 7 0 -1.845327 2.724894 -0.422797 8 7 0 -3.653275 3.571430 0.626083 9 7 0 8.627960 0.998988 -1.668086 10 6 0 -1.513031 -0.224048 -0.137167 11 6 0 -0.879500 -1.583695 0.285859 12 6 0 -1.361787 0.816101 1.000588 13 6 0 -2.998513 -0.432728 -0.467577 14 6 0 -0.817884 -2.562543 -0.891196 15 6 0 0.487908 -1.412383 0.896637 16 6 0 -3.943217 -0.798695 0.489566 17 6 0 -3.470729 -0.253402 -1.767731 18 6 0 2.656784 -0.986620 1.076199 19 6 0 -5.286718 -0.979857 0.211885 20 6 0 -4.810245 -0.424972 -2.099540 21 6 0 -3.197510 2.528922 1.301379 22 6 0 2.414573 -1.304189 2.384055 23 6 0 -5.696301 -0.785249 -1.097863 24 6 0 3.951403 -0.574438 0.500171 25 6 0 -2.795554 3.643937 -0.420674 26 6 0 5.149802 -0.724858 1.208839 27 6 0 3.986536 -0.017620 -0.784004 28 6 0 6.354438 -0.319876 0.656972 29 6 0 5.185965 0.388847 -1.347082 30 6 0 6.375619 0.240330 -0.625633 31 6 0 7.621265 0.659686 -1.202535 32 1 0 -1.532486 -2.000837 1.057462 33 1 0 -0.306861 1.078898 1.099834 34 1 0 -1.726889 0.428199 1.950451 35 1 0 -0.157112 -2.177644 -1.668627 36 1 0 -1.813180 -2.713638 -1.315795 37 1 0 -0.436470 -3.528693 -0.552624 38 1 0 -1.008393 1.180259 -1.368698 39 1 0 -2.756858 0.021722 -2.534267 40 1 0 -5.984102 -1.260566 0.990667 41 1 0 -5.164506 -0.283358 -3.113225 42 1 0 -3.605925 2.119117 2.213734 43 1 0 3.099180 -1.311048 3.219132 44 1 0 -2.864438 4.390465 -1.198575 45 1 0 5.151006 -1.172949 2.196268 46 1 0 3.059628 0.093989 -1.333894 47 1 0 7.278054 -0.441026 1.211305 48 1 0 5.205164 0.821712 -2.340802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447084 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602035 4.266568 6.291966 0.000000 5 N 5.072402 3.497825 6.084818 2.958300 0.000000 6 N 2.560201 5.326003 8.704463 3.095227 4.806156 7 N 5.961617 4.635424 6.401099 2.826705 1.353329 8 N 7.156750 4.700189 5.976151 4.774622 2.188342 9 N 9.349085 12.808724 15.744665 9.482315 11.046551 10 C 3.851484 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113097 6.371214 2.391856 3.829768 12 C 3.662319 2.937434 6.370075 2.406594 1.449333 13 C 5.013320 2.370245 4.133392 2.419358 2.855175 14 C 3.921583 4.126969 6.400766 2.820485 5.019161 15 C 1.745602 4.153160 7.837107 3.015603 4.309855 16 C 5.232679 1.352736 3.588040 3.734034 3.365391 17 C 6.249054 3.613902 3.610313 2.745545 3.617944 18 C 2.534771 6.245375 9.960894 4.363466 5.650376 19 C 6.540180 2.333433 2.343548 4.864214 4.392516 20 C 7.396999 4.108330 2.353686 4.133333 4.590857 21 C 5.939782 3.563724 5.814013 4.190270 1.340830 22 C 1.715963 6.004414 10.143908 5.112467 5.863374 23 C 7.495019 3.587925 1.340626 4.989308 4.891368 24 C 3.982236 7.619203 11.113437 5.147772 6.598897 25 C 7.097424 5.177573 6.301220 4.034966 2.088925 26 C 4.707194 8.721723 12.420621 6.529549 7.780760 27 C 4.968481 8.016246 11.036024 4.832372 6.599793 28 C 6.081088 9.988965 13.518806 7.444110 8.784977 29 C 6.286964 9.376769 12.252585 6.003410 7.754193 30 C 6.760401 10.283997 13.443599 7.219271 8.774050 31 C 8.191660 11.676530 14.704062 8.447242 10.011571 32 H 2.776256 2.368013 6.076453 3.303956 4.076455 33 H 3.337246 3.902747 7.419963 2.566498 2.075226 34 H 3.340734 2.314399 6.389781 3.352056 2.059550 35 H 4.386972 4.975559 6.949685 2.530016 5.200089 36 H 4.788838 3.940008 5.470875 3.111015 5.151856 37 H 3.828919 4.642552 7.093867 3.847498 5.928563 38 H 5.213377 4.583189 6.353557 0.972417 2.490309 39 H 6.455400 4.491476 4.493675 2.327221 3.854559 40 H 6.946832 2.570650 2.607926 5.835830 5.080839 41 H 8.349680 5.191227 2.597195 4.752421 5.398407 42 H 5.817858 3.137339 5.825357 4.845626 2.128278 43 H 2.453021 6.812879 11.102318 6.152061 6.678626 44 H 8.044406 6.179981 6.756022 4.636196 3.129739 45 H 4.441314 8.713343 12.665432 7.041089 8.074480 46 H 4.896156 7.381618 10.107010 3.877546 5.882177 47 H 6.782586 10.856078 14.515835 8.491325 9.721752 48 H 7.107834 9.839732 12.362709 6.143020 8.015008 6 7 8 9 10 6 N 0.000000 7 N 5.128217 0.000000 8 N 6.975937 2.255094 0.000000 9 N 7.611705 10.687340 12.755759 0.000000 10 C 3.201416 2.981319 4.423669 10.328563 0.000000 11 C 2.490732 4.472019 5.863863 10.043901 1.558509 12 C 3.544995 2.429677 3.603195 10.341679 1.548958 13 C 4.650868 3.361907 4.202153 11.775649 1.536026 14 C 3.033655 5.406665 6.925836 10.124822 2.553498 15 C 1.296962 4.929702 6.485445 8.868650 2.546497 16 C 5.508613 4.201098 4.381860 12.881056 2.574649 17 C 5.474168 3.649798 4.515862 12.163745 2.547977 18 C 1.379111 6.024229 7.797132 6.865033 4.409209 19 C 6.841475 5.096192 4.853238 14.179858 3.864428 20 C 6.813714 4.639381 4.973814 13.520324 3.842252 21 C 6.043863 2.199906 1.323091 12.288212 3.533515 22 C 2.313861 6.500668 7.980032 7.767281 4.790547 23 C 7.379795 5.254219 5.111419 14.446214 4.328699 24 C 2.457585 6.733464 8.662286 5.389545 5.512622 25 C 6.438319 1.321959 1.355227 11.791881 4.084917 26 C 3.735694 7.968366 9.812842 4.831762 6.815855 27 C 2.839502 6.454648 8.557824 4.833002 5.541322 28 C 4.873154 8.813210 10.737669 3.509159 7.908028 29 C 4.222191 7.466624 9.599707 3.510363 6.834916 30 C 5.068685 8.590585 10.641509 2.595248 7.917388 31 C 6.469993 9.720568 11.787169 1.159870 9.238580 32 H 3.327667 4.962013 5.977792 10.939023 2.141144 33 H 2.956137 2.719299 4.199481 9.354079 2.163951 34 H 3.981887 3.304716 3.917246 10.983738 2.197569 35 H 2.805749 5.332639 7.109198 9.341760 2.828502 36 H 4.067413 5.511453 6.830734 11.087160 2.770797 37 H 3.275184 6.411636 7.883460 10.193529 3.500324 38 H 3.766409 1.995265 4.085614 9.642707 1.934788 39 H 5.244081 3.549131 4.836507 11.459468 2.711752 40 H 7.577366 5.917029 5.377162 15.022880 4.726189 41 H 7.553292 5.225412 5.579035 13.927131 4.711021 42 H 6.368414 3.227688 2.152230 12.883755 3.923947 43 H 3.356289 7.348512 8.726864 7.732307 5.806789 44 H 7.160909 2.101082 2.149991 11.991570 4.924086 45 H 4.091009 8.426230 10.123733 5.633805 7.124234 46 H 2.469235 5.640066 7.810069 5.651286 4.737353 47 H 5.836280 9.794357 11.659170 3.490956 8.896552 48 H 4.854573 7.550515 9.738342 3.492779 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869876 2.494856 0.000000 16 C 3.169240 3.087472 1.393743 3.845175 4.491903 17 C 3.563899 3.640750 1.394828 3.624643 4.910489 18 C 3.672389 4.405047 5.888330 4.292725 2.217553 19 C 4.449007 4.387778 2.448857 4.867460 5.831147 20 C 4.741679 4.800304 2.438388 4.687031 6.166238 21 C 4.828878 2.528657 3.455456 6.032663 5.411101 22 C 3.915542 4.546483 6.180029 4.770692 2.436423 23 C 5.074817 5.075020 2.792775 5.196195 6.528076 24 C 4.939854 5.514890 7.018401 5.351127 3.585406 25 C 5.612360 3.474526 4.081984 6.530924 6.171127 26 C 6.159706 6.694679 8.324107 6.587906 4.722649 27 C 5.222596 5.699511 7.004524 5.437883 4.124357 28 C 7.352879 7.806961 9.420989 7.672586 5.972201 29 C 6.583865 6.969014 8.272496 6.705574 5.509123 30 C 7.536222 7.927393 9.399593 7.724836 6.301897 31 C 8.916899 9.250592 10.701085 9.038746 7.719118 32 H 1.093512 2.822678 2.633239 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181559 2.622867 34 H 2.745296 1.089039 2.864452 4.224427 3.066528 35 H 2.166711 4.187894 3.544124 1.090488 2.753589 36 H 2.171135 4.245992 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726463 38 H 3.223913 2.423018 2.715570 3.777945 3.753992 39 H 3.748993 3.882326 2.129819 3.624601 4.935207 40 H 5.163151 5.067390 3.424257 5.650342 6.474474 41 H 5.621915 5.709023 3.422468 5.387507 7.021644 42 H 4.986071 2.864564 3.751039 6.271499 5.564684 43 H 4.950588 5.417281 7.179494 5.814157 3.496140 44 H 6.467929 4.457618 4.880116 7.254460 7.021481 45 H 6.339194 6.913931 8.605734 6.862291 4.846736 46 H 4.577658 5.051749 6.142395 4.721042 3.722657 47 H 8.289019 8.733363 10.412807 8.629343 6.866486 48 H 7.050424 7.368160 8.507815 7.059153 6.142044 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628685 6.794996 0.000000 19 C 1.383807 2.782881 7.990389 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505446 4.151555 6.832459 4.226502 4.784627 22 C 6.653278 7.278617 1.367481 8.008333 8.548313 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897811 7.767528 1.475717 9.251505 9.140422 25 C 4.677889 4.178478 7.308261 5.290132 4.840825 26 C 9.121721 9.132130 2.510230 10.487130 10.499421 27 C 8.069265 7.525565 2.483456 9.376083 8.903928 28 C 10.310140 10.120154 3.780601 11.668341 11.500415 29 C 9.387517 8.690672 3.763104 10.676179 10.057470 30 C 10.430801 9.924653 4.269821 11.755866 11.302149 31 C 11.778256 11.143856 5.705175 13.088343 12.510937 32 H 2.753048 3.846041 4.310333 3.981414 4.815986 33 H 4.137737 4.473032 3.612495 5.461309 5.725215 34 H 2.924305 4.162984 4.688563 4.204476 5.161144 35 H 4.570983 3.833091 4.107386 5.593199 4.990911 36 H 3.385764 3.000746 5.355820 4.171962 3.851577 37 H 4.564682 4.627175 4.322432 5.532264 5.581751 38 H 3.997823 2.877101 4.909828 5.046623 4.191058 39 H 3.350238 1.082997 6.584811 3.865838 2.145908 40 H 2.151660 3.865253 8.645651 1.082425 3.409625 41 H 3.838909 2.163361 8.900474 3.399471 1.083103 42 H 3.405899 4.636721 7.082451 4.054147 5.150447 43 H 7.570231 8.315716 2.212042 8.914960 9.572482 44 H 5.562461 4.717736 8.035642 6.057822 5.271275 45 H 9.260550 9.533791 2.740514 10.626436 10.873820 46 H 7.291209 6.553965 2.671806 8.555938 7.924041 47 H 11.250145 11.155546 4.655327 12.615969 12.533512 48 H 9.712342 8.761017 4.630357 10.947212 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794168 8.841908 0.000000 24 C 7.834522 2.538386 9.781429 0.000000 25 C 2.090525 7.713358 5.337659 8.010248 0.000000 26 C 8.959535 3.032859 11.088845 1.400356 9.212512 27 C 7.902165 3.763366 9.718287 1.400137 7.715942 28 C 9.988524 4.412961 12.186727 2.421563 10.029730 29 C 9.048586 4.946551 10.948256 2.421653 8.669399 30 C 10.029746 5.208996 12.124606 2.794298 9.784526 31 C 11.260973 6.620428 13.396132 4.229676 10.864032 32 H 4.832238 4.221901 4.843597 5.693700 5.970235 33 H 3.240222 3.838559 6.111545 4.607161 3.883936 34 H 2.645195 4.510088 5.149845 5.945721 4.135849 35 H 6.341665 4.878598 5.739961 4.914656 6.512263 36 H 6.020831 5.792179 4.341061 6.411266 6.495003 37 H 6.910526 4.658428 5.957314 5.393462 7.551775 38 H 3.706809 5.654409 5.090486 5.583119 3.187852 39 H 4.603521 7.258900 3.369686 7.386744 4.193949 40 H 4.714007 8.513588 2.161183 9.971240 6.017713 41 H 5.591666 9.418314 2.143918 9.810258 5.318403 42 H 1.080340 6.927801 4.875622 8.203947 3.149902 43 H 7.620462 1.079855 9.811901 2.943065 8.517509 44 H 3.134654 8.551742 5.900645 8.601842 1.080361 45 H 9.176186 2.746006 11.343089 2.161946 9.653942 46 H 7.212859 4.024195 8.803128 2.146125 6.907913 47 H 10.888808 5.076795 13.182740 3.404427 10.992173 48 H 9.315846 5.884822 11.089146 3.404744 8.698468 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454575 1.435378 32 H 6.804705 6.146849 8.074007 7.525291 8.390099 33 H 5.748095 4.815025 6.820968 6.052661 6.952408 34 H 7.012019 6.349742 8.218306 7.659166 8.504242 35 H 6.209165 4.755847 7.159608 5.936222 7.043508 36 H 7.668908 6.417790 8.736812 7.656005 8.732622 37 H 6.493895 5.651916 7.607632 6.898554 7.785591 38 H 6.942373 5.169730 7.782354 6.244748 7.480591 39 H 8.779721 6.966946 9.660042 8.039441 9.332352 40 H 11.148920 10.203333 12.378846 11.530656 12.554992 41 H 11.191967 9.446559 12.120305 10.521567 11.816804 42 H 9.260711 8.437864 10.372127 9.642125 10.546234 43 H 2.930862 4.299471 4.259553 5.300436 5.284320 44 H 9.807661 8.157140 10.517511 8.991328 10.145468 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266307 3.314924 0.000000 34 H 9.868277 2.595273 1.778606 0.000000 35 H 8.292818 3.058508 4.276899 4.727826 0.000000 36 H 10.020025 2.493837 4.742109 4.532875 1.776046 37 H 9.104504 2.475474 4.896663 4.856702 1.774496 38 H 8.646943 4.034885 2.568282 3.478301 3.477089 39 H 10.482650 4.300041 4.508525 4.619389 3.513577 40 H 13.914148 4.513242 6.141341 4.679420 6.470447 41 H 12.962100 5.791022 6.572847 6.161521 5.545194 42 H 11.825846 4.755012 3.634095 2.541515 6.740118 43 H 6.624514 5.157612 4.669517 5.284456 5.936718 44 H 11.129632 6.907427 4.773925 5.187479 7.119734 45 H 4.583950 6.830179 6.005106 7.066084 6.642510 46 H 4.598457 5.585194 4.269231 5.814582 3.952186 47 H 2.675067 8.948871 7.736507 9.076943 8.160364 48 H 2.675715 8.056731 6.502811 8.162296 6.180773 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813243 0.000000 39 H 3.139649 4.681512 2.399560 0.000000 40 H 4.982748 6.188891 6.023447 4.948185 0.000000 41 H 4.513137 6.280383 4.739074 2.495003 4.297512 42 H 6.247162 7.042438 4.523543 5.259609 4.309742 43 H 6.831114 5.625381 6.642812 8.316914 9.352787 44 H 7.182421 8.308150 3.712043 4.569635 6.816102 45 H 7.950358 6.657764 7.495650 9.291906 11.200526 46 H 5.623820 5.094792 4.210700 5.939497 9.435437 47 H 9.705748 8.494646 8.828941 10.721143 13.289286 48 H 7.925055 7.345178 6.299353 8.004449 11.858931 41 42 43 44 45 41 H 0.000000 42 H 6.047938 0.000000 43 H 10.461520 7.598374 0.000000 44 H 5.549849 4.165655 9.358853 0.000000 45 H 11.635802 9.355311 2.296804 10.330725 0.000000 46 H 8.422873 7.817698 4.765055 7.319329 4.294303 47 H 13.173600 11.225872 4.717128 11.490038 2.455647 48 H 10.456954 10.003117 6.316384 8.897143 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627752 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4188099142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3766769138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 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 4.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000395 -0.000003045 -0.000002035 2 9 0.000000303 -0.000002096 -0.000000459 3 9 -0.000000353 0.000001701 0.000000216 4 8 -0.000000239 0.000001462 0.000000431 5 7 0.000000203 -0.000000679 0.000002674 6 7 -0.000000073 -0.000000392 -0.000001275 7 7 -0.000000032 0.000000478 0.000003615 8 7 0.000000045 -0.000000518 0.000004737 9 7 -0.000000184 0.000001808 -0.000000329 10 6 -0.000000018 0.000000074 0.000000246 11 6 0.000000049 -0.000000299 -0.000001453 12 6 0.000000139 -0.000001137 0.000001192 13 6 -0.000000135 0.000000531 0.000000135 14 6 -0.000000188 0.000000943 -0.000002681 15 6 0.000000231 -0.000001069 -0.000001697 16 6 0.000000205 -0.000000502 -0.000000091 17 6 -0.000000370 0.000002040 0.000000376 18 6 0.000000174 -0.000001287 -0.000001519 19 6 -0.000000091 -0.000000254 -0.000000189 20 6 -0.000000356 0.000002520 0.000000467 21 6 0.000000346 -0.000001720 0.000003543 22 6 0.000000413 -0.000002727 -0.000001749 23 6 -0.000000057 0.000001290 0.000000312 24 6 0.000000033 -0.000000674 -0.000001284 25 6 0.000000151 0.000000407 0.000004836 26 6 0.000000314 -0.000001478 -0.000001625 27 6 -0.000000145 0.000000836 -0.000000680 28 6 0.000000138 -0.000000778 -0.000001519 29 6 -0.000000033 0.000001403 -0.000000260 30 6 0.000000035 0.000000626 -0.000000792 31 6 -0.000000553 0.000001108 -0.000000309 32 1 0.000000164 -0.000001192 -0.000001926 33 1 0.000000160 -0.000001267 0.000001375 34 1 0.000000384 -0.000002245 0.000000891 35 1 -0.000000322 0.000001877 -0.000002345 36 1 -0.000000280 0.000001502 -0.000002671 37 1 -0.000000149 0.000000609 -0.000003846 38 1 -0.000000159 0.000001608 0.000001630 39 1 -0.000000433 0.000002953 0.000000649 40 1 0.000000189 -0.000001105 -0.000000270 41 1 -0.000000572 0.000003663 0.000000709 42 1 0.000000334 -0.000002505 0.000003226 43 1 0.000000557 -0.000003737 -0.000001914 44 1 -0.000000128 0.000001398 0.000005643 45 1 0.000000375 -0.000002604 -0.000002134 46 1 -0.000000217 0.000001432 -0.000000314 47 1 0.000000167 -0.000001512 -0.000001683 48 1 -0.000000416 0.000002552 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000083 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= -9.91D-11 DEPred=-4.60D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.49049053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92710 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 0.00000 0.00000 0.00000 0.00000 2.26807 A6 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 -0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91026 0.00000 0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00001 -0.00001 1.92160 A15 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 0.00000 0.00000 0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 0.00000 0.00000 0.00000 1.93238 A22 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A25 1.94845 -0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 0.00000 0.00000 0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 -0.00000 0.00000 0.00000 0.00000 2.18377 A39 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A40 2.04216 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-0.00000 2.11121 A59 2.25079 0.00000 0.00000 0.00000 0.00000 2.25079 A60 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A63 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A64 2.08415 -0.00000 0.00000 0.00000 0.00000 2.08415 A65 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A66 2.00311 0.00000 0.00000 0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 -0.00000 0.00000 -0.00000 -0.00000 2.15647 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A71 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A72 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 -0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 -0.00000 2.09894 A75 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A76 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A77 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A78 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D3 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 -0.00000 0.00000 -0.00000 -0.00000 3.12243 D5 -2.84005 0.00000 0.00000 0.00003 0.00003 -2.84002 D6 -0.75447 0.00000 0.00000 0.00003 0.00003 -0.75444 D7 1.35948 -0.00000 0.00000 0.00002 0.00002 1.35951 D8 3.03700 0.00000 0.00000 0.00000 0.00000 3.03700 D9 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D10 -1.02912 -0.00000 0.00000 -0.00001 -0.00001 -1.02913 D11 1.05639 -0.00000 0.00000 -0.00001 -0.00001 1.05638 D12 3.12031 -0.00000 0.00000 -0.00001 -0.00001 3.12030 D13 1.97102 -0.00000 0.00000 -0.00001 -0.00001 1.97101 D14 -2.22666 -0.00000 0.00000 -0.00001 -0.00001 -2.22667 D15 -0.16273 -0.00000 0.00000 -0.00001 -0.00001 -0.16274 D16 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13110 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 -0.00000 0.00000 -0.00000 -0.00000 -3.02845 D19 0.11917 -0.00000 0.00000 -0.00000 -0.00000 0.11916 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.13914 -0.00000 0.00000 -0.00001 -0.00001 -3.13915 D22 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D23 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.91639 -0.00000 0.00000 -0.00001 -0.00001 -0.91640 D31 1.25402 -0.00000 0.00000 -0.00001 -0.00001 1.25402 D32 -2.98332 -0.00000 0.00000 -0.00001 -0.00001 -2.98333 D33 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D34 -0.81661 -0.00000 0.00000 -0.00001 -0.00001 -0.81662 D35 1.22922 -0.00000 0.00000 -0.00001 -0.00001 1.22922 D36 1.17953 0.00000 0.00000 -0.00000 -0.00000 1.17952 D37 -2.93324 0.00000 0.00000 -0.00000 -0.00000 -2.93325 D38 -0.88740 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.23227 -0.00000 0.00000 -0.00002 -0.00002 1.23225 D40 -0.85180 -0.00000 0.00000 -0.00002 -0.00002 -0.85181 D41 -2.95877 -0.00000 0.00000 -0.00002 -0.00002 -2.95878 D42 -2.99637 -0.00000 0.00000 -0.00002 -0.00002 -2.99639 D43 1.20275 -0.00000 0.00000 -0.00002 -0.00002 1.20273 D44 -0.90422 -0.00000 0.00000 -0.00002 -0.00002 -0.90424 D45 -0.88651 -0.00000 0.00000 -0.00002 -0.00002 -0.88653 D46 -2.97057 0.00000 0.00000 -0.00001 -0.00001 -2.97059 D47 1.20564 -0.00000 0.00000 -0.00002 -0.00002 1.20563 D48 -3.06735 -0.00000 0.00000 -0.00003 -0.00003 -3.06737 D49 0.06874 -0.00000 0.00000 -0.00004 -0.00004 0.06870 D50 1.15334 -0.00000 0.00000 -0.00003 -0.00003 1.15332 D51 -1.99375 -0.00000 0.00000 -0.00004 -0.00004 -1.99379 D52 -0.96528 -0.00000 0.00000 -0.00003 -0.00003 -0.96531 D53 2.17081 -0.00000 0.00000 -0.00004 -0.00004 2.17077 D54 1.11844 -0.00000 0.00000 -0.00000 -0.00000 1.11844 D55 -0.98365 -0.00000 0.00000 -0.00000 -0.00000 -0.98365 D56 -3.07194 -0.00000 0.00000 -0.00000 -0.00000 -3.07194 D57 -1.07129 0.00000 0.00000 0.00000 0.00000 -1.07129 D58 3.10981 0.00000 0.00000 0.00000 0.00000 3.10981 D59 1.02152 0.00000 0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 0.00000 0.00000 0.00000 1.05743 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93037 D64 -1.22047 -0.00000 0.00000 0.00000 0.00000 -1.22046 D65 -2.17190 -0.00000 0.00000 -0.00001 -0.00001 -2.17191 D66 0.96044 0.00000 0.00000 -0.00000 -0.00000 0.96044 D67 -0.10449 -0.00000 0.00000 -0.00001 -0.00001 -0.10449 D68 3.02785 0.00000 0.00000 -0.00000 -0.00000 3.02785 D69 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00355 D70 3.13171 -0.00000 0.00000 -0.00001 -0.00001 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13370 0.00000 0.00000 0.00001 0.00001 -3.13369 D74 0.01548 0.00000 0.00000 0.00001 0.00001 0.01549 D75 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 0.00000 -0.00000 -0.00000 -3.13127 D77 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D87 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D89 -2.92755 -0.00000 0.00000 -0.00002 -0.00002 -2.92757 D90 0.21572 -0.00000 0.00000 -0.00001 -0.00001 0.21571 D91 0.22897 -0.00000 0.00000 -0.00001 -0.00001 0.22895 D92 -2.91094 -0.00000 0.00000 -0.00001 -0.00001 -2.91096 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 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 0.000034 0.000004 NO Predicted change in Energy=-4.281280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707112 2.595527 2 9 0 -3.549905 -0.986289 1.770195 3 9 0 -6.992735 -0.953892 -1.394686 4 8 0 -0.814900 0.232475 -1.269208 5 7 0 -2.113604 2.018077 0.699671 6 7 0 1.554232 -1.055090 0.250583 7 7 0 -1.845276 2.724887 -0.422790 8 7 0 -3.653242 3.571439 0.626047 9 7 0 8.627940 0.999019 -1.668098 10 6 0 -1.513032 -0.224067 -0.137161 11 6 0 -0.879502 -1.583714 0.285867 12 6 0 -1.361796 0.816080 1.000596 13 6 0 -2.998515 -0.432740 -0.467575 14 6 0 -0.817888 -2.562564 -0.891187 15 6 0 0.487908 -1.412399 0.896641 16 6 0 -3.943215 -0.798734 0.489561 17 6 0 -3.470737 -0.253366 -1.767720 18 6 0 2.656781 -0.986622 1.076201 19 6 0 -5.286719 -0.979883 0.211880 20 6 0 -4.810255 -0.424917 -2.099528 21 6 0 -3.197509 2.528919 1.301348 22 6 0 2.414571 -1.304182 2.384060 23 6 0 -5.696307 -0.785226 -1.097858 24 6 0 3.951397 -0.574436 0.500170 25 6 0 -2.795492 3.643942 -0.420685 26 6 0 5.149796 -0.724825 1.208845 27 6 0 3.986529 -0.017642 -0.784015 28 6 0 6.354428 -0.319837 0.656975 29 6 0 5.185954 0.388831 -1.347096 30 6 0 6.375607 0.240345 -0.625639 31 6 0 7.621249 0.659709 -1.202544 32 1 0 -1.532485 -2.000856 1.057471 33 1 0 -0.306869 1.078868 1.099861 34 1 0 -1.726918 0.428180 1.950452 35 1 0 -0.157119 -2.177666 -1.668621 36 1 0 -1.813186 -2.713659 -1.315784 37 1 0 -0.436474 -3.528713 -0.552615 38 1 0 -1.008365 1.180247 -1.368676 39 1 0 -2.756868 0.021783 -2.534249 40 1 0 -5.984099 -1.260615 0.990657 41 1 0 -5.164522 -0.283263 -3.113205 42 1 0 -3.605955 2.119114 2.213689 43 1 0 3.099177 -1.311030 3.219138 44 1 0 -2.864344 4.390477 -1.198583 45 1 0 5.151002 -1.172896 2.196284 46 1 0 3.059621 0.093944 -1.333912 47 1 0 7.278044 -0.440963 1.211315 48 1 0 5.205151 0.821678 -2.340824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447069 0.000000 3 F 8.751841 4.676601 0.000000 4 O 4.602023 4.266569 6.291968 0.000000 5 N 5.072392 3.497884 6.084804 2.958292 0.000000 6 N 2.560200 5.325990 8.704470 3.095218 4.806148 7 N 5.961589 4.635490 6.401119 2.826698 1.353329 8 N 7.156748 4.700281 5.976135 4.774606 2.188342 9 N 9.349087 12.808716 15.744653 9.482295 11.046519 10 C 3.851478 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113069 6.371228 2.391855 3.829770 12 C 3.662309 2.937455 6.370059 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419360 2.855176 14 C 3.921587 4.126925 6.400786 2.820487 5.019161 15 C 1.745602 4.153143 7.837118 3.015596 4.309852 16 C 5.232675 1.352736 3.588040 3.734035 3.365419 17 C 6.249064 3.613902 3.610314 2.745547 3.617911 18 C 2.534771 6.245365 9.960899 4.363452 5.650360 19 C 6.540182 2.333433 2.343549 4.864216 4.392534 20 C 7.397013 4.108330 2.353686 4.133335 4.590823 21 C 5.939788 3.563803 5.813976 4.190256 1.340830 22 C 1.715963 6.004403 10.143916 5.112452 5.863356 23 C 7.495028 3.587924 1.340627 4.989310 4.891357 24 C 3.982237 7.619194 11.113438 5.147756 6.598876 25 C 7.097405 5.177658 6.301239 4.034953 2.088925 26 C 4.707196 8.721713 12.420624 6.529530 7.780730 27 C 4.968482 8.016240 11.036019 4.832358 6.599780 28 C 6.081089 9.988956 13.518806 7.444091 8.784944 29 C 6.286964 9.376763 12.252577 6.003395 7.754176 30 C 6.760403 10.283990 13.443593 7.219254 8.774023 31 C 8.191661 11.676522 14.704052 8.447223 10.011541 32 H 2.776255 2.367975 6.076474 3.303957 4.076462 33 H 3.337215 3.902756 7.419952 2.566508 2.075225 34 H 3.340745 2.314411 6.389749 3.352057 2.059551 35 H 4.386977 4.975523 6.949698 2.530016 5.200086 36 H 4.788842 3.939957 5.470898 3.111021 5.151857 37 H 3.828928 4.642502 7.093895 3.847499 5.928563 38 H 5.213350 4.583210 6.353575 0.972417 2.490295 39 H 6.455412 4.491476 4.493676 2.327222 3.854506 40 H 6.946830 2.570649 2.607927 5.835832 5.080868 41 H 8.349698 5.191226 2.597194 4.752423 5.398360 42 H 5.817883 3.137413 5.825291 4.845614 2.128279 43 H 2.453021 6.812869 11.102324 6.152044 6.678604 44 H 8.044381 6.180069 6.756060 4.636184 3.129739 45 H 4.441316 8.713332 12.665440 7.041071 8.074445 46 H 4.896156 7.381614 10.107004 3.877536 5.882177 47 H 6.782587 10.856068 14.515835 8.491304 9.721714 48 H 7.107834 9.839727 12.362696 6.143007 8.014996 6 7 8 9 10 6 N 0.000000 7 N 5.128188 0.000000 8 N 6.975925 2.255094 0.000000 9 N 7.611704 10.687267 12.755700 0.000000 10 C 3.201414 2.981325 4.423669 10.328553 0.000000 11 C 2.490733 4.472019 5.863869 10.043900 1.558510 12 C 3.544998 2.429676 3.603195 10.341673 1.548957 13 C 4.650868 3.361930 4.202157 11.775637 1.536027 14 C 3.033657 5.406668 6.925837 10.124828 2.553497 15 C 1.296961 4.929684 6.485444 8.868650 2.546495 16 C 5.508607 4.201147 4.381909 12.881046 2.574649 17 C 5.474177 3.649788 4.515812 12.163732 2.547978 18 C 1.379111 6.024184 7.797112 6.865034 4.409204 19 C 6.841474 5.096239 4.853278 14.179848 3.864428 20 C 6.813724 4.639376 4.973760 13.520311 3.842253 21 C 6.043862 2.199906 1.323092 12.288183 3.533512 22 C 2.313861 6.500623 7.980015 7.767282 4.790539 23 C 7.379800 5.254241 5.111408 14.446202 4.328699 24 C 2.457585 6.733410 8.662255 5.389545 5.512616 25 C 6.438292 1.321959 1.355227 11.791796 4.084921 26 C 3.735696 7.968299 9.812799 4.831762 6.815847 27 C 2.839500 6.454603 8.557796 4.833001 5.541317 28 C 4.873155 8.813138 10.737619 3.509160 7.908018 29 C 4.222190 7.466572 9.599671 3.510362 6.834910 30 C 5.068686 8.590519 10.641462 2.595248 7.917380 31 C 6.469993 9.720498 11.787115 1.159870 9.238570 32 H 3.327666 4.962022 5.977810 10.939022 2.141146 33 H 2.956137 2.719291 4.199479 9.354079 2.163952 34 H 3.981908 3.304716 3.917250 10.983754 2.197567 35 H 2.805752 5.332635 7.109190 9.341766 2.828501 36 H 4.067415 5.511465 6.830737 11.087165 2.770797 37 H 3.275187 6.411638 7.883464 10.193540 3.500324 38 H 3.766382 1.995253 4.085595 9.642659 1.934790 39 H 5.244095 3.549089 4.836426 11.459452 2.711753 40 H 7.577360 5.917087 5.377228 15.022870 4.726188 41 H 7.553307 5.225389 5.578951 13.927117 4.711022 42 H 6.368429 3.227689 2.152229 12.883753 3.923943 43 H 3.356289 7.348461 8.726843 7.732310 5.806780 44 H 7.160873 2.101082 2.149990 11.991457 4.924092 45 H 4.091013 8.426160 10.123689 5.633805 7.124225 46 H 2.469231 5.640038 7.810054 5.651284 4.737351 47 H 5.836281 9.794278 11.659114 3.490958 8.896541 48 H 4.854571 7.550469 9.738308 3.492777 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526387 2.528621 0.000000 14 C 1.532123 3.910232 3.077455 0.000000 15 C 1.507383 2.897987 3.869878 2.494857 0.000000 16 C 3.169231 3.087476 1.393743 3.845156 4.491898 17 C 3.563922 3.640731 1.394828 3.624680 4.910503 18 C 3.672390 4.405044 5.888328 4.292731 2.217553 19 C 4.449005 4.387776 2.448857 4.867451 5.831147 20 C 4.741702 4.800282 2.438388 4.687068 6.166253 21 C 4.828883 2.528659 3.455447 6.032662 5.411107 22 C 3.915542 4.546474 6.180027 4.770699 2.436423 23 C 5.074829 5.075006 2.792774 5.196211 6.528084 24 C 4.939854 5.514887 7.018396 5.351132 3.585406 25 C 5.612363 3.474526 4.082004 6.530927 6.171114 26 C 6.159709 6.694668 8.324102 6.587919 4.722651 27 C 5.222593 5.699518 7.004518 5.437880 4.124355 28 C 7.352881 7.806952 9.420982 7.672598 5.972202 29 C 6.583863 6.969019 8.272488 6.705573 5.509122 30 C 7.536222 7.927390 9.399584 7.724842 6.301897 31 C 8.916898 9.250587 10.701075 9.038751 7.719117 32 H 1.093512 2.822676 2.633248 2.150217 2.110482 33 H 2.842505 1.091687 3.462192 4.181559 2.622857 34 H 2.745301 1.089040 2.864436 4.224429 3.066546 35 H 2.166711 4.187896 3.544123 1.090488 2.753591 36 H 2.171135 4.245989 2.706853 1.092579 3.447192 37 H 2.163874 4.705945 4.019494 1.092498 2.726465 38 H 3.223910 2.423010 2.715586 3.777951 3.753972 39 H 3.749023 3.882301 2.129819 3.624657 4.935226 40 H 5.163142 5.067391 3.424256 5.650322 6.474469 41 H 5.621944 5.708997 3.422469 5.387559 7.021665 42 H 4.986079 2.864568 3.751016 6.271498 5.564703 43 H 4.950588 5.417269 7.179491 5.814165 3.496140 44 H 6.467932 4.457618 4.880144 7.254465 7.021462 45 H 6.339199 6.913916 8.605731 6.862311 4.846740 46 H 4.577653 5.051765 6.142389 4.721030 3.722654 47 H 8.289022 8.733349 10.412800 8.629358 6.866488 48 H 7.050419 7.368169 8.507806 7.059146 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628680 6.795000 0.000000 19 C 1.383808 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133720 2.424378 0.000000 21 C 3.505475 4.151499 6.832455 4.226515 4.784564 22 C 6.653274 7.278622 1.367481 8.008333 8.548320 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897805 7.767527 1.475717 9.251502 9.140423 25 C 4.677947 4.178453 7.308220 5.290190 4.840805 26 C 9.121715 9.132130 2.510230 10.487127 10.499423 27 C 8.069259 7.525560 2.483456 9.376078 8.903923 28 C 10.310132 10.120150 3.780602 11.668336 11.500413 29 C 9.387510 8.690664 3.763104 10.676172 10.057461 30 C 10.430793 9.924645 4.269822 11.755860 11.302142 31 C 11.778247 11.143845 5.705175 13.088334 12.510926 32 H 2.753042 3.846069 4.310333 3.981417 4.816015 33 H 4.137737 4.473022 3.612483 5.461306 5.725202 34 H 2.924294 4.162957 4.688582 4.204456 5.161112 35 H 4.570965 3.833120 4.107392 5.593189 4.990940 36 H 3.385739 3.000793 5.355825 4.171949 3.851625 37 H 4.564663 4.627216 4.322441 5.532257 5.581796 38 H 3.997844 2.877109 4.909790 5.046645 4.191069 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163362 8.900484 3.399470 1.083103 42 H 3.405907 4.636655 7.082468 4.054132 5.150367 43 H 7.570226 8.315718 2.212043 8.914960 9.572487 44 H 5.562527 4.717723 8.035588 6.057893 5.271270 45 H 9.260545 9.533795 2.740515 10.626435 10.873827 46 H 7.291203 6.553960 2.671806 8.555932 7.924035 47 H 11.250137 11.155542 4.655327 12.615965 12.533511 48 H 9.712333 8.761004 4.630356 10.947203 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794136 8.841913 0.000000 24 C 7.834511 2.538386 9.781428 0.000000 25 C 2.090525 7.713319 5.337680 8.010194 0.000000 26 C 8.959515 3.032860 11.088845 1.400356 9.212443 27 C 7.902159 3.763367 9.718281 1.400137 7.715894 28 C 9.988500 4.412962 12.186725 2.421563 10.029653 29 C 9.048574 4.946552 10.948248 2.421653 8.669340 30 C 10.029726 5.208998 12.124599 2.794299 9.784454 31 C 11.260948 6.620430 13.396123 4.229676 10.863952 32 H 4.832251 4.221901 4.843616 5.693700 5.970250 33 H 3.240223 3.838532 6.111535 4.607155 3.883930 34 H 2.645199 4.510103 5.149815 5.945740 4.135851 35 H 6.341658 4.878605 5.739971 4.914662 6.512256 36 H 6.020827 5.792184 4.341080 6.411270 6.495015 37 H 6.910529 4.658440 5.957336 5.393471 7.551779 38 H 3.706790 5.654370 5.090504 5.583076 3.187836 39 H 4.603445 7.258907 3.369686 7.386744 4.193886 40 H 4.714041 8.513585 2.161184 9.971234 6.017789 41 H 5.591582 9.418325 2.143918 9.810262 5.318356 42 H 1.080340 6.927822 4.875563 8.203959 3.149902 43 H 7.620458 1.079855 9.811905 2.943066 8.517463 44 H 3.134654 8.551691 5.900683 8.601771 1.080361 45 H 9.176164 2.746006 11.343094 2.161946 9.653871 46 H 7.212862 4.024197 8.803121 2.146125 6.907881 47 H 10.888780 5.076795 13.182738 3.404427 10.992088 48 H 9.315835 5.884823 11.089134 3.404743 8.698414 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146846 8.074009 7.525288 8.390099 33 H 5.748076 4.815038 6.820953 6.052673 6.952407 34 H 7.012033 6.349767 8.218320 7.659189 8.504260 35 H 6.209179 4.755843 7.159621 5.936220 7.043515 36 H 7.668920 6.417786 8.736824 7.656003 8.732627 37 H 6.493916 5.651913 7.607651 6.898554 7.785601 38 H 6.942324 5.169693 7.782303 6.244709 7.480545 39 H 8.779722 6.966941 9.660038 8.039432 9.332345 40 H 11.148915 10.203326 12.378840 11.530648 12.554984 41 H 11.191973 9.446555 12.120306 10.521559 11.816798 42 H 9.260718 8.437878 10.372130 9.642134 10.546239 43 H 2.930862 4.299474 4.259554 5.300439 5.284323 44 H 9.807573 8.157074 10.517411 8.991248 10.145372 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266306 3.314910 0.000000 34 H 9.868294 2.595272 1.778606 0.000000 35 H 8.292824 3.058508 4.276906 4.727831 0.000000 36 H 10.020030 2.493836 4.742108 4.532868 1.776047 37 H 9.104515 2.475473 4.896660 4.856707 1.774496 38 H 8.646895 4.034886 2.568277 3.478294 3.477092 39 H 10.482638 4.300074 4.508512 4.619361 3.513628 40 H 13.914139 4.513235 6.141339 4.679404 6.470428 41 H 12.962089 5.791058 6.572832 6.161485 5.545238 42 H 11.825846 4.755027 3.634102 2.541522 6.740113 43 H 6.624516 5.157612 4.669485 5.284469 5.936725 44 H 11.129525 6.907443 4.773917 5.187481 7.119727 45 H 4.583949 6.830184 6.005076 7.066093 6.642530 46 H 4.598456 5.585189 4.269260 5.814613 3.952171 47 H 2.675067 8.948874 7.736486 9.076953 8.160381 48 H 2.675714 8.056727 6.502832 8.162321 6.180765 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976561 4.813245 0.000000 39 H 3.139719 4.681573 2.399555 0.000000 40 H 4.982722 6.188869 6.023470 4.948185 0.000000 41 H 4.513202 6.280446 4.739081 2.495003 4.297512 42 H 6.247151 7.042444 4.523526 5.259531 4.309750 43 H 6.831120 5.625395 6.642770 8.316917 9.352784 44 H 7.182439 8.308153 3.712030 4.569579 6.816193 45 H 7.950377 6.657793 7.495600 9.291911 11.200523 46 H 5.623808 5.094777 4.210674 5.939492 9.435430 47 H 9.705763 8.494671 8.828887 10.721140 13.289280 48 H 7.925047 7.345170 6.299320 8.004435 11.858922 41 42 43 44 45 41 H 0.000000 42 H 6.047839 0.000000 43 H 10.461529 7.598396 0.000000 44 H 5.549815 4.165655 9.358794 0.000000 45 H 11.635814 9.355316 2.296802 10.330636 0.000000 46 H 8.422868 7.817717 4.765058 7.319282 4.294303 47 H 13.173602 11.225872 4.717128 11.489929 2.455646 48 H 10.456940 10.003126 6.316387 8.897067 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627755 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4193802798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3772473078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2508 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1143. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003056 -0.000001905 2 9 0.000000344 -0.000002008 -0.000000388 3 9 0.000000051 0.000001626 0.000000331 4 8 -0.000000347 0.000001292 0.000000649 5 7 0.000000313 -0.000000857 0.000002768 6 7 0.000000200 -0.000000248 -0.000001563 7 7 -0.000000030 0.000000540 0.000003606 8 7 0.000000132 -0.000000861 0.000005065 9 7 -0.000000167 0.000001769 -0.000000296 10 6 0.000000117 0.000000105 -0.000000212 11 6 0.000000006 -0.000000487 -0.000001650 12 6 0.000000137 -0.000001027 0.000001627 13 6 0.000000142 0.000000621 0.000000008 14 6 -0.000000201 0.000001040 -0.000002670 15 6 -0.000000010 -0.000000975 -0.000001417 16 6 -0.000000311 -0.000000601 -0.000000099 17 6 -0.000000191 0.000002000 0.000000561 18 6 0.000000145 -0.000001436 -0.000001508 19 6 0.000000481 -0.000000152 0.000000239 20 6 -0.000000384 0.000002400 0.000000485 21 6 0.000000040 -0.000001197 0.000003615 22 6 0.000000349 -0.000002730 -0.000001841 23 6 -0.000000653 0.000001402 -0.000000114 24 6 0.000000134 -0.000000583 -0.000001126 25 6 0.000000007 0.000000495 0.000004548 26 6 0.000000166 -0.000001610 -0.000001564 27 6 -0.000000085 0.000000896 -0.000000667 28 6 0.000000194 -0.000000914 -0.000001224 29 6 -0.000000400 0.000001493 -0.000000524 30 6 -0.000000113 0.000000618 -0.000000795 31 6 -0.000000300 0.000001190 -0.000000436 32 1 0.000000071 -0.000001095 -0.000001963 33 1 0.000000208 -0.000001249 0.000001397 34 1 0.000000368 -0.000002216 0.000000911 35 1 -0.000000310 0.000001904 -0.000002397 36 1 -0.000000268 0.000001521 -0.000002697 37 1 -0.000000163 0.000000626 -0.000003838 38 1 -0.000000289 0.000001505 0.000001589 39 1 -0.000000467 0.000002843 0.000000512 40 1 0.000000073 -0.000001058 -0.000000337 41 1 -0.000000519 0.000003572 0.000000647 42 1 0.000000582 -0.000002544 0.000003087 43 1 0.000000549 -0.000003800 -0.000001940 44 1 -0.000000133 0.000001376 0.000005594 45 1 0.000000371 -0.000002611 -0.000002191 46 1 -0.000000224 0.000001458 -0.000000331 47 1 0.000000224 -0.000001542 -0.000001673 48 1 -0.000000395 0.000002563 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005594 RMS 0.000001550 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 0.000000088 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= 4.82D-11 DEPred=-4.28D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.27954540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.79977. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92710 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87820 A24 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 -0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 -0.00000 2.10650 A29 2.03132 0.00000 -0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 A41 2.15873 -0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 -0.00000 0.00000 2.00361 A46 2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 -0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A55 2.14131 -0.00000 -0.00000 0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 -0.00000 0.00000 2.21391 A57 1.92109 0.00000 0.00000 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-3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.569153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707112 2.595523 2 9 0 -3.549910 -0.986221 1.770203 3 9 0 -6.992726 -0.953915 -1.394694 4 8 0 -0.814898 0.232487 -1.269214 5 7 0 -2.113611 2.018083 0.699677 6 7 0 1.554233 -1.055080 0.250583 7 7 0 -1.845317 2.724890 -0.422794 8 7 0 -3.653270 3.571426 0.626078 9 7 0 8.627951 0.998998 -1.668093 10 6 0 -1.513028 -0.224053 -0.137165 11 6 0 -0.879501 -1.583701 0.285862 12 6 0 -1.361785 0.816094 1.000590 13 6 0 -2.998511 -0.432729 -0.467578 14 6 0 -0.817886 -2.562552 -0.891191 15 6 0 0.487908 -1.412390 0.896640 16 6 0 -3.943216 -0.798697 0.489563 17 6 0 -3.470726 -0.253395 -1.767731 18 6 0 2.656783 -0.986621 1.076201 19 6 0 -5.286717 -0.979855 0.211881 20 6 0 -4.810243 -0.424957 -2.099541 21 6 0 -3.197509 2.528916 1.301376 22 6 0 2.414572 -1.304186 2.384058 23 6 0 -5.696300 -0.785237 -1.097865 24 6 0 3.951400 -0.574437 0.500171 25 6 0 -2.795543 3.643933 -0.420674 26 6 0 5.149800 -0.724850 1.208839 27 6 0 3.986532 -0.017624 -0.784005 28 6 0 6.354435 -0.319865 0.656971 29 6 0 5.185959 0.388845 -1.347085 30 6 0 6.375613 0.240336 -0.625636 31 6 0 7.621258 0.659693 -1.202540 32 1 0 -1.532488 -2.000841 1.057466 33 1 0 -0.306860 1.078892 1.099837 34 1 0 -1.726888 0.428192 1.950453 35 1 0 -0.157114 -2.177656 -1.668622 36 1 0 -1.813183 -2.713646 -1.315790 37 1 0 -0.436475 -3.528702 -0.552617 38 1 0 -1.008387 1.180253 -1.368696 39 1 0 -2.756854 0.021731 -2.534266 40 1 0 -5.984102 -1.260566 0.990662 41 1 0 -5.164504 -0.283335 -3.113225 42 1 0 -3.605929 2.119110 2.213728 43 1 0 3.099178 -1.311040 3.219136 44 1 0 -2.864422 4.390463 -1.198574 45 1 0 5.151006 -1.172937 2.196271 46 1 0 3.059623 0.093979 -1.333897 47 1 0 7.278051 -0.441010 1.211304 48 1 0 5.205156 0.821705 -2.340808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447083 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602030 4.266568 6.291967 0.000000 5 N 5.072397 3.497831 6.084810 2.958300 0.000000 6 N 2.560201 5.325999 8.704463 3.095221 4.806152 7 N 5.961610 4.635430 6.401094 2.826705 1.353329 8 N 7.156747 4.700196 5.976135 4.774620 2.188342 9 N 9.349086 12.808718 15.744654 9.482301 11.046539 10 C 3.851482 2.892722 5.669317 1.406182 2.467424 11 C 2.835115 3.113091 6.371218 2.391856 3.829767 12 C 3.662314 2.937436 6.370071 2.406594 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855172 14 C 3.921584 4.126960 6.400771 2.820489 5.019161 15 C 1.745602 4.153156 7.837109 3.015600 4.309854 16 C 5.232680 1.352736 3.588040 3.734034 3.365390 17 C 6.249056 3.613901 3.610314 2.745546 3.617938 18 C 2.534771 6.245372 9.960894 4.363458 5.650369 19 C 6.540182 2.333433 2.343548 4.864215 4.392514 20 C 7.397003 4.108330 2.353686 4.133335 4.590848 21 C 5.939780 3.563730 5.813998 4.190268 1.340830 22 C 1.715963 6.004412 10.143910 5.112459 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891362 24 C 3.982236 7.619200 11.113434 5.147762 6.598888 25 C 7.097418 5.177580 6.301211 4.034965 2.088925 26 C 4.707196 8.721721 12.420620 6.529538 7.780750 27 C 4.968481 8.016241 11.036017 4.832361 6.599785 28 C 6.081089 9.988962 13.518803 7.444099 8.784966 29 C 6.286964 9.376764 12.252576 6.003398 7.754184 30 C 6.760402 10.283992 13.443592 7.219259 8.774039 31 C 8.191660 11.676524 14.704053 8.447229 10.011559 32 H 2.776257 2.368004 6.076458 3.303956 4.076453 33 H 3.337241 3.902750 7.419959 2.566497 2.075225 34 H 3.340730 2.314403 6.389778 3.352056 2.059551 35 H 4.386973 4.975551 6.949688 2.530019 5.200091 36 H 4.788839 3.939997 5.470881 3.111020 5.151856 37 H 3.828921 4.642541 7.093874 3.847500 5.928562 38 H 5.213374 4.583191 6.353555 0.972417 2.490310 39 H 6.455402 4.491476 4.493675 2.327223 3.854551 40 H 6.946834 2.570650 2.607926 5.835831 5.080838 41 H 8.349684 5.191227 2.597195 4.752423 5.398397 42 H 5.817858 3.137344 5.825339 4.845625 2.128279 43 H 2.453021 6.812877 11.102319 6.152053 6.678615 44 H 8.044400 6.179989 6.756014 4.636195 3.129738 45 H 4.441316 8.713342 12.665434 7.041080 8.074470 46 H 4.896155 7.381612 10.107002 3.877535 5.882172 47 H 6.782587 10.856075 14.515832 8.491313 9.721740 48 H 7.107834 9.839726 12.362697 6.143008 8.015000 6 7 8 9 10 6 N 0.000000 7 N 5.128211 0.000000 8 N 6.975933 2.255094 0.000000 9 N 7.611704 10.687320 12.755743 0.000000 10 C 3.201413 2.981319 4.423668 10.328555 0.000000 11 C 2.490732 4.472019 5.863862 10.043899 1.558509 12 C 3.544992 2.429676 3.603195 10.341671 1.548958 13 C 4.650866 3.361907 4.202148 11.775640 1.536026 14 C 3.033656 5.406667 6.925835 10.124824 2.553498 15 C 1.296962 4.929698 6.485443 8.868650 2.546496 16 C 5.508610 4.201100 4.381858 12.881049 2.574649 17 C 5.474167 3.649794 4.515850 12.163733 2.547977 18 C 1.379111 6.024218 7.797125 6.865033 4.409205 19 C 6.841474 5.096193 4.853232 14.179850 3.864427 20 C 6.813713 4.639375 4.973798 13.520312 3.842252 21 C 6.043860 2.199906 1.323092 12.288201 3.533513 22 C 2.313861 6.500655 7.980024 7.767281 4.790542 23 C 7.379794 5.254216 5.111405 14.446204 4.328699 24 C 2.457585 6.733450 8.662277 5.389545 5.512617 25 C 6.438313 1.321959 1.355227 11.791860 4.084917 26 C 3.735694 7.968350 9.812830 4.831762 6.815850 27 C 2.839501 6.454635 8.557814 4.833001 5.541315 28 C 4.873154 8.813192 10.737655 3.509159 7.908021 29 C 4.222191 7.466609 9.599696 3.510362 6.834908 30 C 5.068685 8.590567 10.641496 2.595248 7.917381 31 C 6.469992 9.720549 11.787154 1.159870 9.238572 32 H 3.327667 4.962012 5.977790 10.939022 2.141144 33 H 2.956135 2.719295 4.199480 9.354072 2.163951 34 H 3.981885 3.304716 3.917248 10.983732 2.197569 35 H 2.805750 5.332642 7.109198 9.341761 2.828502 36 H 4.067414 5.511456 6.830732 11.087160 2.770798 37 H 3.275187 6.411638 7.883458 10.193535 3.500324 38 H 3.766405 1.995266 4.085613 9.642691 1.934789 39 H 5.244080 3.549124 4.836493 11.459454 2.711753 40 H 7.577364 5.917031 5.377160 15.022873 4.726188 41 H 7.553292 5.225403 5.579014 13.927117 4.711021 42 H 6.368414 3.227688 2.152230 12.883749 3.923946 43 H 3.356289 7.348497 8.726853 7.732309 5.806784 44 H 7.160902 2.101082 2.149991 11.991544 4.924086 45 H 4.091010 8.426214 10.123722 5.633805 7.124230 46 H 2.469233 5.640056 7.810062 5.651285 4.737346 47 H 5.836280 9.794337 11.659156 3.490957 8.896545 48 H 4.854572 7.550501 9.738331 3.492778 7.147283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526383 2.528626 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897984 3.869876 2.494857 0.000000 16 C 3.169238 3.087472 1.393743 3.845172 4.491902 17 C 3.563903 3.640748 1.394828 3.624650 4.910491 18 C 3.672389 4.405041 5.888327 4.292728 2.217553 19 C 4.449007 4.387777 2.448857 4.867458 5.831147 20 C 4.741684 4.800300 2.438388 4.687039 6.166240 21 C 4.828876 2.528658 3.455450 6.032661 5.411099 22 C 3.915542 4.546476 6.180027 4.770695 2.436423 23 C 5.074820 5.075017 2.792775 5.196199 6.528078 24 C 4.939853 5.514883 7.018396 5.351129 3.585406 25 C 5.612359 3.474525 4.081981 6.530925 6.171124 26 C 6.159707 6.694672 8.324103 6.587910 4.722650 27 C 5.222594 5.699506 7.004517 5.437884 4.124356 28 C 7.352879 7.806954 9.420984 7.672590 5.972201 29 C 6.583863 6.969008 8.272488 6.705575 5.509123 30 C 7.536221 7.927386 9.399585 7.724839 6.301897 31 C 8.916897 9.250584 10.701077 9.038747 7.719117 32 H 1.093512 2.822676 2.633241 2.150218 2.110483 33 H 2.842512 1.091687 3.462192 4.181561 2.622866 34 H 2.745294 1.089039 2.864451 4.224426 3.066526 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245992 2.706852 1.092579 3.447192 37 H 2.163873 4.705944 4.019492 1.092498 2.726464 38 H 3.223914 2.423019 2.715569 3.777948 3.753990 39 H 3.748999 3.882324 2.129819 3.624612 4.935210 40 H 5.163149 5.067389 3.424257 5.650338 6.474473 41 H 5.621921 5.709018 3.422468 5.387518 7.021648 42 H 4.986069 2.864565 3.751032 6.271496 5.564684 43 H 4.950589 5.417272 7.179492 5.814161 3.496140 44 H 6.467929 4.457618 4.880114 7.254462 7.021477 45 H 6.339196 6.913924 8.605732 6.862297 4.846737 46 H 4.577656 5.051746 6.142387 4.721041 3.722655 47 H 8.289020 8.733355 10.412802 8.629347 6.866487 48 H 7.050421 7.368154 8.507805 7.059153 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628683 6.794993 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133712 2.424378 0.000000 21 C 3.505443 4.151544 6.832454 4.226496 4.784612 22 C 6.653277 7.278616 1.367481 8.008333 8.548313 23 C 2.365040 2.384272 8.633719 1.386026 1.385010 24 C 7.897808 7.767523 1.475717 9.251502 9.140418 25 C 4.677890 4.178469 7.308251 5.290131 4.840814 26 C 9.121719 9.132126 2.510230 10.487128 10.499418 27 C 8.069259 7.525557 2.483456 9.376077 8.903920 28 C 10.310136 10.120147 3.780601 11.668338 11.500409 29 C 9.387511 8.690662 3.763104 10.676172 10.057460 30 C 10.430795 9.924644 4.269821 11.755860 11.302141 31 C 11.778249 11.143845 5.705175 13.088335 12.510926 32 H 2.753048 3.846046 4.310334 3.981415 4.815992 33 H 4.137736 4.473029 3.612489 5.461308 5.725211 34 H 2.924306 4.162982 4.688559 4.204475 5.161142 35 H 4.570980 3.833096 4.107388 5.593197 4.990917 36 H 3.385759 3.000756 5.355822 4.171960 3.851588 37 H 4.564679 4.627183 4.322437 5.532263 5.581761 38 H 3.997823 2.877098 4.909820 5.046623 4.191055 39 H 3.350238 1.082997 6.584809 3.865838 2.145908 40 H 2.151660 3.865253 8.645650 1.082425 3.409625 41 H 3.838909 2.163361 8.900473 3.399471 1.083103 42 H 3.405893 4.636710 7.082450 4.054137 5.150431 43 H 7.570229 8.315714 2.212043 8.914960 9.572482 44 H 5.562463 4.717729 8.035629 6.057822 5.271265 45 H 9.260549 9.533789 2.740514 10.626436 10.873819 46 H 7.291202 6.553956 2.671806 8.555931 7.924033 47 H 11.250142 11.155540 4.655327 12.615967 12.533507 48 H 9.712333 8.761004 4.630356 10.947203 10.095573 21 22 23 24 25 21 C 0.000000 22 C 6.881883 0.000000 23 C 4.794155 8.841908 0.000000 24 C 7.834515 2.538386 9.781425 0.000000 25 C 2.090525 7.713346 5.337652 8.010234 0.000000 26 C 8.959527 3.032861 11.088843 1.400356 9.212495 27 C 7.902159 3.763366 9.718280 1.400137 7.715929 28 C 9.988515 4.412962 12.186723 2.421563 10.029711 29 C 9.048579 4.946551 10.948248 2.421653 8.669384 30 C 10.029737 5.208997 12.124598 2.794298 9.784508 31 C 11.260963 6.620429 13.396123 4.229675 10.864012 32 H 4.832234 4.221902 4.843602 5.693701 5.970233 33 H 3.240222 3.838551 6.111542 4.607154 3.883934 34 H 2.645197 4.510082 5.149843 5.945716 4.135850 35 H 6.341664 4.878600 5.739963 4.914659 6.512264 36 H 6.020828 5.792182 4.341065 6.411268 6.495004 37 H 6.910523 4.658433 5.957320 5.393468 7.551776 38 H 3.706808 5.654401 5.090484 5.583108 3.187851 39 H 4.603509 7.258899 3.369686 7.386738 4.193938 40 H 4.714003 8.513588 2.161183 9.971237 6.017715 41 H 5.591648 9.418315 2.143918 9.810254 5.318387 42 H 1.080340 6.927799 4.875606 8.203944 3.149902 43 H 7.620455 1.079855 9.811901 2.943066 8.517495 44 H 3.134654 8.551729 5.900639 8.601826 1.080361 45 H 9.176178 2.746008 11.343090 2.161946 9.653926 46 H 7.212855 4.024195 8.803120 2.146125 6.907903 47 H 10.888798 5.076796 13.182737 3.404427 10.992153 48 H 9.315838 5.884822 11.089135 3.404744 8.698453 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525289 8.390099 33 H 5.748087 4.815020 6.820960 6.052656 6.952401 34 H 7.012014 6.349739 8.218300 7.659162 8.504237 35 H 6.209169 4.755848 7.159611 5.936223 7.043510 36 H 7.668912 6.417790 8.736816 7.656005 8.732623 37 H 6.493904 5.651920 7.607640 6.898558 7.785597 38 H 6.942361 5.169718 7.782340 6.244735 7.480578 39 H 8.779716 6.966937 9.660034 8.039430 9.332342 40 H 11.148919 10.203328 12.378843 11.530650 12.554987 41 H 11.191964 9.446551 12.120299 10.521557 11.816795 42 H 9.260708 8.437861 10.372123 9.642121 10.546230 43 H 2.930864 4.299472 4.259556 5.300437 5.284322 44 H 9.807642 8.157124 10.517488 8.991309 10.145446 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266300 3.314923 0.000000 34 H 9.868272 2.595268 1.778606 0.000000 35 H 8.292819 3.058508 4.276903 4.727826 0.000000 36 H 10.020026 2.493837 4.742110 4.532872 1.776047 37 H 9.104510 2.475473 4.896665 4.856700 1.774496 38 H 8.646928 4.034886 2.568282 3.478303 3.477093 39 H 10.482638 4.300047 4.508522 4.619387 3.513586 40 H 13.914142 4.513241 6.141341 4.679420 6.470443 41 H 12.962088 5.791030 6.572843 6.161518 5.545203 42 H 11.825840 4.755008 3.634098 2.541518 6.740116 43 H 6.624516 5.157613 4.669507 5.284449 5.936720 44 H 11.129607 6.907426 4.773922 5.187480 7.119737 45 H 4.583949 6.830182 6.005097 7.066079 6.642515 46 H 4.598456 5.585192 4.269229 5.814580 3.952185 47 H 2.675067 8.948873 7.736498 9.076937 8.160368 48 H 2.675714 8.056729 6.502807 8.162292 6.180772 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813245 0.000000 39 H 3.139664 4.681524 2.399554 0.000000 40 H 4.982743 6.188887 6.023447 4.948185 0.000000 41 H 4.513151 6.280397 4.739069 2.495003 4.297512 42 H 6.247156 7.042435 4.523543 5.259598 4.309734 43 H 6.831116 5.625388 6.642803 8.316912 9.352787 44 H 7.182424 8.308151 3.712042 4.569624 6.816105 45 H 7.950364 6.657774 7.495640 9.291903 11.200527 46 H 5.623818 5.094793 4.210690 5.939487 9.435430 47 H 9.705752 8.494656 8.828927 10.721136 13.289284 48 H 7.925053 7.345180 6.299340 8.004436 11.858923 41 42 43 44 45 41 H 0.000000 42 H 6.047919 0.000000 43 H 10.461521 7.598371 0.000000 44 H 5.549834 4.165655 9.358837 0.000000 45 H 11.635802 9.355308 2.296807 10.330706 0.000000 46 H 8.422864 7.817697 4.765055 7.319317 4.294303 47 H 13.173595 11.225867 4.717131 11.490014 2.455646 48 H 10.456940 10.003113 6.316385 8.897125 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4196016002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774685746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000385 -0.000003002 -0.000001923 2 9 0.000000284 -0.000001975 -0.000000427 3 9 -0.000000285 0.000001685 0.000000225 4 8 -0.000000425 0.000001331 0.000000349 5 7 0.000000281 -0.000000812 0.000002622 6 7 -0.000000130 -0.000000432 -0.000001289 7 7 -0.000000129 0.000000446 0.000003803 8 7 0.000000047 -0.000000392 0.000004708 9 7 -0.000000355 0.000001730 -0.000000228 10 6 0.000000007 0.000000203 0.000000279 11 6 0.000000126 -0.000000317 -0.000001505 12 6 0.000000147 -0.000000957 0.000001217 13 6 -0.000000016 0.000000258 0.000000119 14 6 -0.000000197 0.000001023 -0.000002664 15 6 0.000000361 -0.000000984 -0.000001793 16 6 0.000000171 -0.000000736 -0.000000140 17 6 -0.000000396 0.000002322 0.000000459 18 6 0.000000067 -0.000001230 -0.000001576 19 6 -0.000000054 -0.000000171 -0.000000154 20 6 -0.000000367 0.000002445 0.000000452 21 6 0.000000448 -0.000001706 0.000003523 22 6 0.000000480 -0.000002830 -0.000001768 23 6 -0.000000125 0.000001299 0.000000283 24 6 0.000000131 -0.000000694 -0.000001238 25 6 0.000000064 0.000000453 0.000004759 26 6 0.000000195 -0.000001422 -0.000001594 27 6 -0.000000186 0.000000748 -0.000000644 28 6 0.000000085 -0.000000885 -0.000001263 29 6 -0.000000301 0.000001415 -0.000000430 30 6 -0.000000152 0.000000559 -0.000000681 31 6 0.000000071 0.000001338 -0.000000615 32 1 0.000000164 -0.000001215 -0.000001911 33 1 0.000000181 -0.000001372 0.000001412 34 1 0.000000309 -0.000002156 0.000000873 35 1 -0.000000318 0.000001887 -0.000002365 36 1 -0.000000282 0.000001504 -0.000002689 37 1 -0.000000147 0.000000611 -0.000003861 38 1 -0.000000095 0.000001573 0.000001751 39 1 -0.000000430 0.000002920 0.000000604 40 1 0.000000186 -0.000001108 -0.000000287 41 1 -0.000000556 0.000003640 0.000000697 42 1 0.000000361 -0.000002531 0.000003224 43 1 0.000000579 -0.000003769 -0.000001933 44 1 -0.000000155 0.000001410 0.000005640 45 1 0.000000350 -0.000002580 -0.000002117 46 1 -0.000000221 0.000001409 -0.000000335 47 1 0.000000221 -0.000001473 -0.000001659 48 1 -0.000000381 0.000002539 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000085 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.00D-11 DEPred=-2.57D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.13548824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30474 0.69526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 0.00000 0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 0.00000 2.49814 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.403841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707114 2.595522 2 9 0 -3.549907 -0.986254 1.770200 3 9 0 -6.992729 -0.953913 -1.394690 4 8 0 -0.814902 0.232486 -1.269212 5 7 0 -2.113609 2.018083 0.699676 6 7 0 1.554233 -1.055082 0.250582 7 7 0 -1.845302 2.724891 -0.422790 8 7 0 -3.653258 3.571435 0.626070 9 7 0 8.627949 0.999002 -1.668093 10 6 0 -1.513031 -0.224056 -0.137164 11 6 0 -0.879501 -1.583704 0.285862 12 6 0 -1.361791 0.816090 1.000594 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817886 -2.562552 -0.891194 15 6 0 0.487908 -1.412392 0.896638 16 6 0 -3.943215 -0.798716 0.489562 17 6 0 -3.470732 -0.253381 -1.767725 18 6 0 2.656782 -0.986622 1.076200 19 6 0 -5.286717 -0.979872 0.211881 20 6 0 -4.810249 -0.424941 -2.099535 21 6 0 -3.197509 2.528921 1.301368 22 6 0 2.414572 -1.304188 2.384057 23 6 0 -5.696303 -0.785236 -1.097862 24 6 0 3.951400 -0.574438 0.500170 25 6 0 -2.795524 3.643940 -0.420675 26 6 0 5.149797 -0.724830 1.208847 27 6 0 3.986534 -0.017644 -0.784015 28 6 0 6.354431 -0.319844 0.656978 29 6 0 5.185960 0.388825 -1.347095 30 6 0 6.375612 0.240337 -0.625637 31 6 0 7.621257 0.659696 -1.202540 32 1 0 -1.532487 -2.000846 1.057464 33 1 0 -0.306865 1.078883 1.099849 34 1 0 -1.726903 0.428189 1.950453 35 1 0 -0.157115 -2.177653 -1.668625 36 1 0 -1.813184 -2.713645 -1.315793 37 1 0 -0.436474 -3.528702 -0.552623 38 1 0 -1.008380 1.180255 -1.368686 39 1 0 -2.756862 0.021757 -2.534258 40 1 0 -5.984100 -1.260595 0.990660 41 1 0 -5.164513 -0.283306 -3.113215 42 1 0 -3.605938 2.119115 2.213716 43 1 0 3.099178 -1.311043 3.219135 44 1 0 -2.864392 4.390472 -1.198574 45 1 0 5.151001 -1.172901 2.196286 46 1 0 3.059627 0.093944 -1.333913 47 1 0 7.278046 -0.440973 1.211319 48 1 0 5.205160 0.821670 -2.340824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751834 4.676601 0.000000 4 O 4.602029 4.266568 6.291966 0.000000 5 N 5.072397 3.497858 6.084812 2.958297 0.000000 6 N 2.560201 5.325995 8.704465 3.095223 4.806152 7 N 5.961603 4.635459 6.401109 2.826701 1.353329 8 N 7.156749 4.700238 5.976145 4.774614 2.188342 9 N 9.349086 12.808719 15.744657 9.482304 11.046535 10 C 3.851481 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113081 6.371220 2.391855 3.829769 12 C 3.662314 2.937446 6.370067 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126944 6.400774 2.820486 5.019161 15 C 1.745602 4.153149 7.837111 3.015600 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365407 17 C 6.249059 3.613902 3.610313 2.745545 3.617928 18 C 2.534771 6.245368 9.960896 4.363459 5.650368 19 C 6.540180 2.333433 2.343548 4.864214 4.392527 20 C 7.397006 4.108330 2.353686 4.133334 4.590840 21 C 5.939785 3.563767 5.813997 4.190264 1.340830 22 C 1.715963 6.004407 10.143911 5.112459 5.863365 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619197 11.113436 5.147763 6.598886 25 C 7.097415 5.177618 6.301230 4.034960 2.088925 26 C 4.707195 8.721715 12.420621 6.529538 7.780739 27 C 4.968482 8.016243 11.036020 4.832366 6.599793 28 C 6.081088 9.988958 13.518805 7.444099 8.784955 29 C 6.286965 9.376766 12.252579 6.003404 7.754191 30 C 6.760402 10.283992 13.443595 7.219262 8.774037 31 C 8.191661 11.676525 14.704055 8.447232 10.011556 32 H 2.776256 2.367990 6.076461 3.303956 4.076458 33 H 3.337231 3.902753 7.419957 2.566504 2.075225 34 H 3.340740 2.314407 6.389766 3.352057 2.059550 35 H 4.386974 4.975539 6.949691 2.530016 5.200088 36 H 4.788841 3.939980 5.470884 3.111017 5.151856 37 H 3.828924 4.642522 7.093878 3.847498 5.928563 38 H 5.213365 4.583200 6.353564 0.972417 2.490303 39 H 6.455407 4.491477 4.493675 2.327222 3.854533 40 H 6.946830 2.570650 2.607926 5.835831 5.080856 41 H 8.349689 5.191227 2.597194 4.752422 5.398384 42 H 5.817870 3.137381 5.825328 4.845621 2.128279 43 H 2.453021 6.812872 11.102320 6.152053 6.678615 44 H 8.044394 6.180027 6.756041 4.636190 3.129739 45 H 4.441315 8.713334 12.665435 7.041078 8.074452 46 H 4.896157 7.381618 10.107006 3.877545 5.882191 47 H 6.782586 10.856069 14.515833 8.491312 9.721724 48 H 7.107835 9.839731 12.362701 6.143015 8.015013 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975931 2.255094 0.000000 9 N 7.611704 10.687304 12.755731 0.000000 10 C 3.201415 2.981322 4.423670 10.328557 0.000000 11 C 2.490732 4.472019 5.863866 10.043900 1.558509 12 C 3.544997 2.429676 3.603195 10.341676 1.548958 13 C 4.650867 3.361918 4.202156 11.775642 1.536026 14 C 3.033656 5.406666 6.925837 10.124824 2.553497 15 C 1.296962 4.929693 6.485444 8.868650 2.546496 16 C 5.508609 4.201123 4.381887 12.881050 2.574649 17 C 5.474173 3.649792 4.515837 12.163737 2.547977 18 C 1.379111 6.024207 7.797122 6.865033 4.409206 19 C 6.841473 5.096216 4.853260 14.179852 3.864427 20 C 6.813718 4.639378 4.973788 13.520316 3.842252 21 C 6.043863 2.199906 1.323092 12.288198 3.533514 22 C 2.313861 6.500646 7.980023 7.767282 4.790543 23 C 7.379796 5.254230 5.111414 14.446207 4.328699 24 C 2.457585 6.733437 8.662271 5.389545 5.512619 25 C 6.438306 1.321959 1.355227 11.791840 4.084919 26 C 3.735696 7.968327 9.812814 4.831762 6.815849 27 C 2.839499 6.454634 8.557818 4.833001 5.541320 28 C 4.873155 8.813169 10.737637 3.509159 7.908021 29 C 4.222190 7.466606 9.599697 3.510362 6.834913 30 C 5.068685 8.590553 10.641486 2.595248 7.917383 31 C 6.469993 9.720534 11.787142 1.159870 9.238574 32 H 3.327667 4.962016 5.977800 10.939023 2.141144 33 H 2.956138 2.719295 4.199480 9.354079 2.163952 34 H 3.981898 3.304716 3.917248 10.983746 2.197569 35 H 2.805750 5.332637 7.109195 9.341761 2.828501 36 H 4.067414 5.511458 6.830735 11.087160 2.770796 37 H 3.275186 6.411637 7.883461 10.193535 3.500324 38 H 3.766397 1.995259 4.085606 9.642684 1.934789 39 H 5.244088 3.549109 4.836467 11.459459 2.711753 40 H 7.577362 5.917059 5.377198 15.022873 4.726188 41 H 7.553299 5.225400 5.578994 13.927122 4.711021 42 H 6.368421 3.227688 2.152230 12.883754 3.923945 43 H 3.356289 7.348487 8.726853 7.732310 5.806785 44 H 7.160892 2.101082 2.149991 11.991515 4.924088 45 H 4.091013 8.426185 10.123699 5.633805 7.124227 46 H 2.469230 5.640067 7.810077 5.651285 4.737355 47 H 5.836282 9.794309 11.659131 3.490957 8.896544 48 H 4.854570 7.550505 9.738339 3.492778 7.147290 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845164 4.491899 17 C 3.563910 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405045 5.888328 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867453 5.831146 20 C 4.741690 4.800293 2.438388 4.687049 6.166245 21 C 4.828881 2.528658 3.455453 6.032663 5.411103 22 C 3.915542 4.546479 6.180027 4.770696 2.436423 23 C 5.074822 5.075013 2.792774 5.196202 6.528079 24 C 4.939853 5.514888 7.018398 5.351129 3.585406 25 C 5.612361 3.474526 4.081993 6.530925 6.171120 26 C 6.159709 6.694669 8.324103 6.587917 4.722651 27 C 5.222593 5.699519 7.004521 5.437876 4.124355 28 C 7.352880 7.806953 9.420984 7.672595 5.972202 29 C 6.583862 6.969021 8.272492 6.705568 5.509122 30 C 7.536221 7.927391 9.399587 7.724839 6.301897 31 C 8.916898 9.250590 10.701079 9.038747 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745299 1.089039 2.864445 4.224429 3.066537 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223911 2.423015 2.715577 3.777947 3.753983 39 H 3.749008 3.882315 2.129819 3.624629 4.935217 40 H 5.163145 5.067392 3.424257 5.650330 6.474470 41 H 5.621929 5.709010 3.422469 5.387532 7.021654 42 H 4.986075 2.864565 3.751029 6.271499 5.564693 43 H 4.950588 5.417275 7.179492 5.814161 3.496140 44 H 6.467930 4.457618 4.880129 7.254462 7.021472 45 H 6.339199 6.913916 8.605730 6.862309 4.846739 46 H 4.577653 5.051768 6.142393 4.721025 3.722653 47 H 8.289022 8.733350 10.412801 8.629356 6.866488 48 H 7.050419 7.368172 8.507811 7.059141 6.142041 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794997 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505463 4.151528 6.832457 4.226511 4.784597 22 C 6.653275 7.278619 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251502 9.140422 25 C 4.677919 4.178464 7.308241 5.290162 4.840814 26 C 9.121716 9.132129 2.510230 10.487127 10.499421 27 C 8.069262 7.525562 2.483456 9.376080 8.903925 28 C 10.310134 10.120150 3.780601 11.668337 11.500413 29 C 9.387514 8.690667 3.763104 10.676175 10.057464 30 C 10.430796 9.924648 4.269821 11.755861 11.302144 31 C 11.778250 11.143849 5.705175 13.088337 12.510930 32 H 2.753042 3.846054 4.310334 3.981413 4.815999 33 H 4.137738 4.473027 3.612489 5.461308 5.725209 34 H 2.924301 4.162971 4.688572 4.204467 5.161129 35 H 4.570973 3.833106 4.107388 5.593192 4.990925 36 H 3.385749 3.000768 5.355822 4.171953 3.851599 37 H 4.564670 4.627194 4.322438 5.532257 5.581772 38 H 3.997833 2.877103 4.909811 5.046633 4.191062 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405906 4.636690 7.082458 4.054143 5.150409 43 H 7.570228 8.315717 2.212043 8.914959 9.572484 44 H 5.562494 4.717728 8.035615 6.057858 5.271271 45 H 9.260545 9.533792 2.740514 10.626434 10.873823 46 H 7.291207 6.553962 2.671806 8.555935 7.924037 47 H 11.250138 11.155543 4.655327 12.615965 12.533511 48 H 9.712338 8.761010 4.630357 10.947207 10.095577 21 22 23 24 25 21 C 0.000000 22 C 6.881888 0.000000 23 C 4.794154 8.841909 0.000000 24 C 7.834516 2.538386 9.781427 0.000000 25 C 2.090525 7.713338 5.337669 8.010221 0.000000 26 C 8.959518 3.032859 11.088844 1.400356 9.212471 27 C 7.902169 3.763368 9.718283 1.400137 7.715926 28 C 9.988506 4.412961 12.186725 2.421563 10.029686 29 C 9.048586 4.946552 10.948251 2.421653 8.669378 30 C 10.029736 5.208997 12.124601 2.794299 9.784491 31 C 11.260961 6.620429 13.396126 4.229676 10.863993 32 H 4.832243 4.221901 4.843605 5.693701 5.970241 33 H 3.240222 3.838546 6.111540 4.607158 3.883933 34 H 2.645197 4.510095 5.149831 5.945730 4.135850 35 H 6.341662 4.878601 5.739965 4.914658 6.512259 36 H 6.020829 5.792182 4.341068 6.411268 6.495007 37 H 6.910527 4.658435 5.957323 5.393467 7.551776 38 H 3.706801 5.654391 5.090493 5.583098 3.187844 39 H 4.603484 7.258904 3.369686 7.386744 4.193917 40 H 4.714028 8.513586 2.161183 9.971236 6.017753 41 H 5.591625 9.418319 2.143918 9.810259 5.318378 42 H 1.080340 6.927810 4.875595 8.203952 3.149902 43 H 7.620460 1.079855 9.811902 2.943066 8.517487 44 H 3.134654 8.551717 5.900663 8.601807 1.080361 45 H 9.176163 2.746004 11.343091 2.161946 9.653895 46 H 7.212875 4.024198 8.803124 2.146125 6.907913 47 H 10.888784 5.076794 13.182738 3.404427 10.992121 48 H 9.315852 5.884824 11.089139 3.404744 8.698455 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074010 7.525288 8.390099 33 H 5.748080 4.815038 6.820956 6.052673 6.952407 34 H 7.012021 6.349759 8.218309 7.659181 8.504251 35 H 6.209176 4.755838 7.159617 5.936215 7.043510 36 H 7.668918 6.417782 8.736821 7.655999 8.732623 37 H 6.493913 5.651908 7.607647 6.898549 7.785596 38 H 6.942347 5.169717 7.782327 6.244733 7.480569 39 H 8.779721 6.966943 9.660039 8.039436 9.332348 40 H 11.148915 10.203329 12.378841 11.530652 12.554987 41 H 11.191969 9.446556 12.120304 10.521561 11.816800 42 H 9.260707 8.437877 10.372122 9.642135 10.546236 43 H 2.930860 4.299475 4.259553 5.300440 5.284323 44 H 9.807611 8.157116 10.517455 8.991297 10.145421 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266307 3.314918 0.000000 34 H 9.868285 2.595272 1.778606 0.000000 35 H 8.292819 3.058508 4.276903 4.727829 0.000000 36 H 10.020026 2.493837 4.742109 4.532872 1.776047 37 H 9.104509 2.475473 4.896663 4.856705 1.774496 38 H 8.646920 4.034885 2.568281 3.478299 3.477090 39 H 10.482643 4.300057 4.508519 4.619376 3.513603 40 H 13.914143 4.513235 6.141341 4.679414 6.470436 41 H 12.962093 5.791039 6.572840 6.161503 5.545217 42 H 11.825845 4.755018 3.634098 2.541518 6.740116 43 H 6.624516 5.157612 4.669502 5.284462 5.936721 44 H 11.129580 6.907434 4.773921 5.187480 7.119730 45 H 4.583949 6.830184 6.005082 7.066080 6.642527 46 H 4.598456 5.585189 4.269259 5.814607 3.952166 47 H 2.675067 8.948875 7.736489 9.076942 8.160377 48 H 2.675714 8.056727 6.502831 8.162315 6.180759 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976552 4.813243 0.000000 39 H 3.139683 4.681542 2.399555 0.000000 40 H 4.982732 6.188876 6.023458 4.948185 0.000000 41 H 4.513168 6.280413 4.739075 2.495003 4.297512 42 H 6.247157 7.042441 4.523535 5.259572 4.309751 43 H 6.831117 5.625389 6.642793 8.316916 9.352785 44 H 7.182428 8.308151 3.712037 4.569605 6.816149 45 H 7.950375 6.657791 7.495622 9.291908 11.200522 46 H 5.623804 5.094772 4.210697 5.939494 9.435434 47 H 9.705761 8.494668 8.828911 10.721141 13.289281 48 H 7.925042 7.345164 6.299343 8.004441 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047890 0.000000 43 H 10.461525 7.598384 0.000000 44 H 5.549830 4.165655 9.358825 0.000000 45 H 11.635808 9.355301 2.296798 10.330669 0.000000 46 H 8.422869 7.817720 4.765060 7.319322 4.294303 47 H 13.173600 11.225861 4.717126 11.489974 2.455646 48 H 10.456945 10.003132 6.316389 8.897121 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191040732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769710906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000437 -0.000002987 -0.000002001 2 9 0.000000315 -0.000001941 -0.000000386 3 9 -0.000000268 0.000001679 0.000000245 4 8 -0.000000168 0.000001486 0.000000512 5 7 0.000000252 -0.000000938 0.000002906 6 7 0.000000046 -0.000000284 -0.000001394 7 7 -0.000000036 0.000000517 0.000003373 8 7 0.000000275 -0.000000778 0.000004707 9 7 -0.000000252 0.000001750 -0.000000287 10 6 0.000000011 0.000000178 0.000000070 11 6 0.000000060 -0.000000334 -0.000001494 12 6 0.000000236 -0.000001246 0.000001244 13 6 -0.000000118 0.000000603 0.000000172 14 6 -0.000000171 0.000000999 -0.000002669 15 6 0.000000083 -0.000001170 -0.000001578 16 6 0.000000015 -0.000000477 -0.000000078 17 6 -0.000000324 0.000001973 0.000000352 18 6 0.000000212 -0.000001310 -0.000001460 19 6 -0.000000002 -0.000000145 -0.000000108 20 6 -0.000000396 0.000002392 0.000000477 21 6 0.000000163 -0.000001234 0.000003535 22 6 0.000000382 -0.000002784 -0.000001814 23 6 -0.000000157 0.000001272 0.000000207 24 6 0.000000076 -0.000000656 -0.000001266 25 6 -0.000000213 0.000000555 0.000004889 26 6 0.000000216 -0.000001513 -0.000001643 27 6 -0.000000128 0.000000833 -0.000000591 28 6 0.000000151 -0.000000941 -0.000001465 29 6 -0.000000204 0.000001517 -0.000000307 30 6 -0.000000081 0.000000585 -0.000000732 31 6 -0.000000265 0.000001222 -0.000000440 32 1 0.000000177 -0.000001232 -0.000001892 33 1 0.000000249 -0.000001277 0.000001390 34 1 0.000000358 -0.000002258 0.000000889 35 1 -0.000000324 0.000001874 -0.000002351 36 1 -0.000000264 0.000001507 -0.000002672 37 1 -0.000000146 0.000000608 -0.000003849 38 1 -0.000000220 0.000001560 0.000001634 39 1 -0.000000427 0.000002882 0.000000625 40 1 0.000000160 -0.000001035 -0.000000277 41 1 -0.000000532 0.000003569 0.000000684 42 1 0.000000459 -0.000002510 0.000003183 43 1 0.000000532 -0.000003748 -0.000001947 44 1 -0.000000135 0.000001334 0.000005646 45 1 0.000000394 -0.000002672 -0.000002185 46 1 -0.000000237 0.000001526 -0.000000297 47 1 0.000000215 -0.000001585 -0.000001712 48 1 -0.000000404 0.000002637 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001546 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 0.000000111 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= 3.46D-11 DEPred=-4.40D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.56257812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41488 0.58512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 -0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 0.00000 -0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 -0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58416 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 -0.00000 -0.00000 0.00000 0.00000 2.61729 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 -0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 0.00000 1.87550 A3 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 -0.00000 0.00000 0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 0.00000 -0.00000 0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 0.00000 1.94463 A16 1.96014 0.00000 -0.00000 0.00000 -0.00000 1.96014 A17 1.85624 0.00000 -0.00000 0.00000 0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 -0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 -0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 0.00000 0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87819 0.00000 0.00000 -0.00000 0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A25 1.94845 0.00000 0.00000 -0.00000 -0.00000 1.94845 A26 1.90754 -0.00000 0.00000 -0.00000 -0.00000 1.90754 A27 2.14535 0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 -0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A31 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 0.00000 1.91872 A33 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A34 1.89814 -0.00000 -0.00000 0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 -0.00000 0.00000 0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 0.00000 0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 A41 2.15873 -0.00000 0.00000 -0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 -0.00000 2.13253 A43 2.05924 -0.00000 -0.00000 -0.00000 -0.00000 2.05924 A44 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A45 2.00361 -0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 -0.00000 -0.00000 -0.00000 2.04670 A49 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 0.00000 0.00000 2.12458 A51 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 0.00000 0.00000 2.12027 A53 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A54 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 0.00000 0.00000 2.14130 A56 2.21391 0.00000 0.00000 -0.00000 -0.00000 2.21391 A57 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 0.00000 -0.00000 -0.00000 2.08433 A62 2.13046 0.00000 -0.00000 0.00000 0.00000 2.13046 A63 2.12143 -0.00000 0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 -0.00000 0.00000 -0.00000 2.08415 A65 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 0.00000 0.00000 -0.00000 0.00000 2.00311 A67 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A68 2.15647 -0.00000 -0.00000 0.00000 -0.00000 2.15647 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A74 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 0.00000 -0.00000 0.00000 0.00000 2.08885 A79 2.09999 -0.00000 0.00000 -0.00000 0.00000 2.09999 A80 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A81 2.09678 0.00000 0.00000 -0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A83 2.09393 0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 0.00000 0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84003 -0.00000 -0.00001 0.00001 0.00000 -2.84003 D6 -0.75446 0.00000 -0.00001 0.00001 0.00000 -0.75446 D7 1.35949 0.00000 -0.00001 0.00001 0.00000 1.35950 D8 3.03700 -0.00000 -0.00000 0.00000 0.00000 3.03700 D9 0.01030 -0.00000 0.00000 -0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00000 -0.00000 -0.00000 -1.02913 D11 1.05638 0.00000 0.00000 -0.00000 -0.00000 1.05638 D12 3.12031 0.00000 0.00000 -0.00000 -0.00000 3.12031 D13 1.97101 0.00000 0.00000 -0.00000 -0.00000 1.97101 D14 -2.22666 -0.00000 -0.00000 -0.00000 -0.00000 -2.22666 D15 -0.16274 0.00000 -0.00000 -0.00000 -0.00000 -0.16274 D16 -0.01651 0.00000 -0.00000 0.00000 -0.00000 -0.01651 D17 3.13111 0.00000 -0.00000 0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 -0.00000 0.00000 -3.02845 D19 0.11917 0.00000 0.00000 -0.00000 -0.00000 0.11917 D20 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D21 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13915 D22 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 -0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 -0.00000 -0.00000 -0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D29 3.13871 -0.00000 0.00000 -0.00000 0.00000 3.13871 D30 -0.91639 0.00000 -0.00000 -0.00000 -0.00000 -0.91640 D31 1.25402 -0.00000 -0.00000 -0.00000 -0.00000 1.25402 D32 -2.98333 0.00000 -0.00000 -0.00000 -0.00000 -2.98333 D33 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D34 -0.81662 0.00000 0.00000 -0.00000 -0.00000 -0.81662 D35 1.22922 0.00000 0.00000 -0.00000 -0.00000 1.22922 D36 1.17953 0.00000 0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 0.00000 -0.00000 -0.00000 -2.93325 D38 -0.88741 0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D39 1.23226 0.00000 0.00001 -0.00001 -0.00000 1.23226 D40 -0.85180 0.00000 0.00001 -0.00001 -0.00000 -0.85181 D41 -2.95877 0.00000 0.00001 -0.00001 -0.00000 -2.95878 D42 -2.99638 0.00000 0.00001 -0.00001 -0.00000 -2.99638 D43 1.20274 0.00000 0.00001 -0.00001 -0.00000 1.20274 D44 -0.90423 0.00000 0.00001 -0.00001 -0.00000 -0.90423 D45 -0.88652 0.00000 0.00001 -0.00001 -0.00000 -0.88652 D46 -2.97058 0.00000 0.00001 -0.00001 -0.00000 -2.97058 D47 1.20563 0.00000 0.00001 -0.00001 -0.00000 1.20563 D48 -3.06736 0.00000 0.00001 -0.00001 -0.00000 -3.06736 D49 0.06872 0.00000 0.00001 -0.00001 -0.00000 0.06872 D50 1.15333 0.00000 0.00001 -0.00001 -0.00000 1.15333 D51 -1.99377 0.00000 0.00001 -0.00001 -0.00000 -1.99378 D52 -0.96530 0.00000 0.00001 -0.00001 -0.00000 -0.96530 D53 2.17079 0.00000 0.00001 -0.00001 -0.00000 2.17078 D54 1.11844 0.00000 -0.00000 0.00000 -0.00000 1.11844 D55 -0.98365 0.00000 -0.00000 0.00000 -0.00000 -0.98365 D56 -3.07194 0.00000 -0.00000 0.00000 -0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 -0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 -0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 -0.00000 0.00000 0.00000 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0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D81 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D82 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 0.00000 0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92757 0.00000 0.00001 0.00001 0.00002 -2.92756 D90 0.21570 0.00000 0.00001 0.00001 0.00002 0.21572 D91 0.22895 0.00000 0.00001 0.00001 0.00002 0.22897 D92 -2.91096 0.00000 0.00001 0.00001 0.00002 -2.91094 D93 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D96 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 0.00000 0.00000 -3.13036 D102 0.02468 0.00000 0.00000 0.00000 0.00000 0.02468 D103 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00000 -3.11859 D105 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 0.00000 0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.538918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707112 2.595525 2 9 0 -3.549907 -0.986255 1.770201 3 9 0 -6.992730 -0.953911 -1.394688 4 8 0 -0.814901 0.232481 -1.269212 5 7 0 -2.113608 2.018082 0.699672 6 7 0 1.554233 -1.055083 0.250583 7 7 0 -1.845297 2.724890 -0.422795 8 7 0 -3.653256 3.571436 0.626059 9 7 0 8.627948 0.999007 -1.668093 10 6 0 -1.513031 -0.224059 -0.137163 11 6 0 -0.879501 -1.583706 0.285865 12 6 0 -1.361792 0.816090 1.000592 13 6 0 -2.998514 -0.432735 -0.467576 14 6 0 -0.817887 -2.562556 -0.891188 15 6 0 0.487908 -1.412392 0.896641 16 6 0 -3.943215 -0.798718 0.489563 17 6 0 -3.470733 -0.253382 -1.767725 18 6 0 2.656782 -0.986621 1.076201 19 6 0 -5.286718 -0.979872 0.211882 20 6 0 -4.810250 -0.424941 -2.099533 21 6 0 -3.197509 2.528922 1.301359 22 6 0 2.414573 -1.304185 2.384058 23 6 0 -5.696304 -0.785236 -1.097860 24 6 0 3.951399 -0.574437 0.500170 25 6 0 -2.795518 3.643940 -0.420683 26 6 0 5.149799 -0.724846 1.208840 27 6 0 3.986530 -0.017626 -0.784007 28 6 0 6.354433 -0.319859 0.656971 29 6 0 5.185957 0.388845 -1.347087 30 6 0 6.375611 0.240340 -0.625636 31 6 0 7.621255 0.659700 -1.202540 32 1 0 -1.532486 -2.000847 1.057469 33 1 0 -0.306865 1.078882 1.099849 34 1 0 -1.726905 0.428190 1.950452 35 1 0 -0.157116 -2.177659 -1.668621 36 1 0 -1.813185 -2.713650 -1.315786 37 1 0 -0.436475 -3.528706 -0.552615 38 1 0 -1.008377 1.180251 -1.368686 39 1 0 -2.756863 0.021756 -2.534257 40 1 0 -5.984100 -1.260595 0.990661 41 1 0 -5.164514 -0.283304 -3.113214 42 1 0 -3.605942 2.119117 2.213707 43 1 0 3.099179 -1.311037 3.219136 44 1 0 -2.864384 4.390471 -1.198583 45 1 0 5.151005 -1.172931 2.196272 46 1 0 3.059622 0.093975 -1.333899 47 1 0 7.278050 -0.441001 1.211305 48 1 0 5.205154 0.821704 -2.340810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751836 4.676601 0.000000 4 O 4.602029 4.266568 6.291967 0.000000 5 N 5.072397 3.497861 6.084811 2.958296 0.000000 6 N 2.560201 5.325994 8.704466 3.095221 4.806151 7 N 5.961602 4.635463 6.401111 2.826701 1.353329 8 N 7.156751 4.700243 5.976142 4.774613 2.188342 9 N 9.349086 12.808719 15.744657 9.482302 11.046531 10 C 3.851481 2.892723 5.669318 1.406182 2.467424 11 C 2.835114 3.113080 6.371222 2.391855 3.829769 12 C 3.662315 2.937447 6.370066 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921585 4.126942 6.400776 2.820487 5.019161 15 C 1.745602 4.153149 7.837113 3.015599 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365408 17 C 6.249061 3.613902 3.610313 2.745546 3.617925 18 C 2.534771 6.245369 9.960896 4.363457 5.650367 19 C 6.540182 2.333433 2.343548 4.864215 4.392527 20 C 7.397008 4.108330 2.353686 4.133334 4.590837 21 C 5.939788 3.563771 5.813992 4.190262 1.340830 22 C 1.715963 6.004408 10.143913 5.112458 5.863364 23 C 7.495025 3.587924 1.340626 4.989309 4.891362 24 C 3.982236 7.619197 11.113436 5.147762 6.598884 25 C 7.097414 5.177623 6.301231 4.034959 2.088925 26 C 4.707195 8.721717 12.420622 6.529538 7.780745 27 C 4.968481 8.016240 11.036020 4.832362 6.599781 28 C 6.081088 9.988960 13.518805 7.444099 8.784960 29 C 6.286964 9.376764 12.252578 6.003400 7.754179 30 C 6.760402 10.283992 13.443595 7.219260 8.774033 31 C 8.191660 11.676524 14.704055 8.447230 10.011552 32 H 2.776256 2.367989 6.076464 3.303956 4.076458 33 H 3.337230 3.902753 7.419956 2.566504 2.075225 34 H 3.340742 2.314407 6.389763 3.352057 2.059550 35 H 4.386974 4.975537 6.949692 2.530017 5.200088 36 H 4.788840 3.939976 5.470887 3.111018 5.151856 37 H 3.828923 4.642520 7.093881 3.847499 5.928563 38 H 5.213363 4.583201 6.353566 0.972417 2.490301 39 H 6.455408 4.491476 4.493675 2.327222 3.854528 40 H 6.946831 2.570650 2.607926 5.835831 5.080857 41 H 8.349691 5.191226 2.597194 4.752422 5.398380 42 H 5.817874 3.137383 5.825320 4.845619 2.128279 43 H 2.453021 6.812874 11.102322 6.152052 6.678615 44 H 8.044393 6.180033 6.756044 4.636189 3.129739 45 H 4.441315 8.713338 12.665436 7.041079 8.074465 46 H 4.896156 7.381613 10.107005 3.877537 5.882169 47 H 6.782587 10.856073 14.515834 8.491313 9.721733 48 H 7.107834 9.839727 12.362700 6.143010 8.014994 6 7 8 9 10 6 N 0.000000 7 N 5.128200 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611705 10.687296 12.755724 0.000000 10 C 3.201414 2.981322 4.423669 10.328556 0.000000 11 C 2.490732 4.472019 5.863866 10.043901 1.558509 12 C 3.544997 2.429676 3.603195 10.341675 1.548958 13 C 4.650867 3.361920 4.202155 11.775641 1.536027 14 C 3.033656 5.406667 6.925837 10.124826 2.553497 15 C 1.296961 4.929691 6.485445 8.868650 2.546496 16 C 5.508609 4.201127 4.381889 12.881049 2.574649 17 C 5.474173 3.649792 4.515833 12.163736 2.547977 18 C 1.379111 6.024203 7.797121 6.865033 4.409206 19 C 6.841473 5.096219 4.853261 14.179851 3.864428 20 C 6.813719 4.639378 4.973783 13.520315 3.842253 21 C 6.043862 2.199906 1.323092 12.288194 3.533513 22 C 2.313861 6.500643 7.980024 7.767281 4.790542 23 C 7.379797 5.254232 5.111412 14.446206 4.328699 24 C 2.457585 6.733432 8.662268 5.389545 5.512618 25 C 6.438303 1.321959 1.355227 11.791830 4.084920 26 C 3.735694 7.968330 9.812821 4.831762 6.815850 27 C 2.839501 6.454617 8.557803 4.833002 5.541317 28 C 4.873154 8.813170 10.737643 3.509159 7.908022 29 C 4.222191 7.466589 9.599681 3.510362 6.834910 30 C 5.068686 8.590545 10.641481 2.595248 7.917382 31 C 6.469993 9.720526 11.787136 1.159870 9.238573 32 H 3.327667 4.962017 5.977801 10.939023 2.141144 33 H 2.956137 2.719294 4.199480 9.354078 2.163952 34 H 3.981899 3.304716 3.917249 10.983746 2.197568 35 H 2.805750 5.332637 7.109194 9.341764 2.828502 36 H 4.067414 5.511459 6.830734 11.087163 2.770796 37 H 3.275187 6.411637 7.883462 10.193538 3.500324 38 H 3.766394 1.995258 4.085604 9.642679 1.934789 39 H 5.244088 3.549106 4.836459 11.459457 2.711753 40 H 7.577362 5.917063 5.377201 15.022873 4.726188 41 H 7.553300 5.225399 5.578986 13.927121 4.711021 42 H 6.368423 3.227688 2.152230 12.883752 3.923945 43 H 3.356289 7.348484 8.726854 7.732308 5.806784 44 H 7.160888 2.101082 2.149990 11.991503 4.924089 45 H 4.091010 8.426195 10.123715 5.633805 7.124230 46 H 2.469234 5.640040 7.810051 5.651285 4.737349 47 H 5.836280 9.794315 11.659143 3.490957 8.896546 48 H 4.854573 7.550481 9.738314 3.492778 7.147285 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845163 4.491899 17 C 3.563912 3.640739 1.394828 3.624664 4.910497 18 C 3.672389 4.405045 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867453 5.831146 20 C 4.741692 4.800292 2.438388 4.687052 6.166246 21 C 4.828881 2.528658 3.455451 6.032662 5.411104 22 C 3.915542 4.546479 6.180028 4.770696 2.436423 23 C 5.074824 5.075012 2.792774 5.196203 6.528080 24 C 4.939853 5.514888 7.018397 5.351130 3.585406 25 C 5.612362 3.474526 4.081995 6.530926 6.171120 26 C 6.159707 6.694675 8.324104 6.587912 4.722650 27 C 5.222595 5.699511 7.004519 5.437884 4.124356 28 C 7.352879 7.806957 9.420985 7.672592 5.972201 29 C 6.583864 6.969013 8.272490 6.705576 5.509123 30 C 7.536222 7.927390 9.399587 7.724841 6.301897 31 C 8.916899 9.250588 10.701078 9.038750 7.719117 32 H 1.093512 2.822676 2.633243 2.150217 2.110482 33 H 2.842508 1.091687 3.462192 4.181560 2.622862 34 H 2.745299 1.089039 2.864443 4.224428 3.066538 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019491 1.092498 2.726465 38 H 3.223911 2.423014 2.715578 3.777949 3.753981 39 H 3.749011 3.882312 2.129819 3.624634 4.935218 40 H 5.163145 5.067391 3.424257 5.650329 6.474470 41 H 5.621932 5.709008 3.422469 5.387537 7.021656 42 H 4.986076 2.864566 3.751026 6.271498 5.564695 43 H 4.950588 5.417275 7.179493 5.814162 3.496140 44 H 6.467931 4.457618 4.880131 7.254463 7.021470 45 H 6.339195 6.913926 8.605732 6.862299 4.846737 46 H 4.577656 5.051752 6.142389 4.721041 3.722655 47 H 8.289020 8.733358 10.412803 8.629349 6.866487 48 H 7.050422 7.368160 8.507807 7.059153 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628682 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505464 4.151523 6.832457 4.226510 4.784591 22 C 6.653276 7.278620 1.367481 8.008333 8.548317 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767527 1.475717 9.251502 9.140421 25 C 4.677923 4.178463 7.308237 5.290166 4.840813 26 C 9.121718 9.132129 2.510230 10.487128 10.499422 27 C 8.069260 7.525560 2.483456 9.376078 8.903924 28 C 10.310135 10.120151 3.780601 11.668338 11.500413 29 C 9.387511 8.690665 3.763104 10.676174 10.057463 30 C 10.430795 9.924647 4.269821 11.755861 11.302144 31 C 11.778250 11.143848 5.705175 13.088337 12.510929 32 H 2.753043 3.846057 4.310333 3.981415 4.816002 33 H 4.137737 4.473026 3.612488 5.461308 5.725208 34 H 2.924300 4.162969 4.688574 4.204465 5.161126 35 H 4.570972 3.833108 4.107389 5.593192 4.990927 36 H 3.385747 3.000772 5.355823 4.171953 3.851604 37 H 4.564669 4.627198 4.322438 5.532257 5.581776 38 H 3.997835 2.877104 4.909807 5.046635 4.191063 39 H 3.350238 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405905 4.636683 7.082461 4.054139 5.150401 43 H 7.570229 8.315717 2.212042 8.914960 9.572485 44 H 5.562499 4.717728 8.035611 6.057863 5.271271 45 H 9.260547 9.533793 2.740514 10.626436 10.873823 46 H 7.291203 6.553960 2.671806 8.555932 7.924036 47 H 11.250141 11.155543 4.655327 12.615967 12.533511 48 H 9.712335 8.761008 4.630356 10.947205 10.095576 21 22 23 24 25 21 C 0.000000 22 C 6.881890 0.000000 23 C 4.794150 8.841911 0.000000 24 C 7.834515 2.538386 9.781427 0.000000 25 C 2.090525 7.713336 5.337671 8.010216 0.000000 26 C 8.959527 3.032860 11.088844 1.400356 9.212475 27 C 7.902157 3.763366 9.718282 1.400137 7.715909 28 C 9.988513 4.412961 12.186725 2.421563 10.029688 29 C 9.048574 4.946551 10.948250 2.421653 8.669360 30 C 10.029733 5.208997 12.124601 2.794299 9.784483 31 C 11.260957 6.620429 13.396126 4.229676 10.863984 32 H 4.832244 4.221901 4.843607 5.693701 5.970242 33 H 3.240223 3.838545 6.111539 4.607157 3.883933 34 H 2.645197 4.510097 5.149829 5.945731 4.135850 35 H 6.341662 4.878601 5.739966 4.914659 6.512259 36 H 6.020828 5.792182 4.341070 6.411268 6.495009 37 H 6.910527 4.658435 5.957325 5.393468 7.551777 38 H 3.706798 5.654388 5.090495 5.583094 3.187843 39 H 4.603477 7.258904 3.369686 7.386743 4.193912 40 H 4.714028 8.513587 2.161183 9.971236 6.017758 41 H 5.591617 9.418320 2.143918 9.810259 5.318375 42 H 1.080340 6.927815 4.875588 8.203954 3.149902 43 H 7.620462 1.079855 9.811903 2.943065 8.517484 44 H 3.134654 8.551714 5.900667 8.601800 1.080361 45 H 9.176179 2.746007 11.343091 2.161946 9.653907 46 H 7.212852 4.024195 8.803122 2.146125 6.907885 47 H 10.888796 5.076795 13.182739 3.404427 10.992129 48 H 9.315833 5.884822 11.089137 3.404744 8.698428 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074008 7.525290 8.390099 33 H 5.748087 4.815028 6.820961 6.052664 6.952406 34 H 7.012029 6.349753 8.218315 7.659176 8.504252 35 H 6.209171 4.755848 7.159614 5.936224 7.043512 36 H 7.668913 6.417790 8.736818 7.656007 8.732625 37 H 6.493906 5.651920 7.607642 6.898559 7.785599 38 H 6.942346 5.169706 7.782326 6.244723 7.480564 39 H 8.779721 6.966942 9.660039 8.039435 9.332347 40 H 11.148917 10.203327 12.378842 11.530650 12.554987 41 H 11.191969 9.446555 12.120304 10.521561 11.816799 42 H 9.260718 8.437867 10.372131 9.642125 10.546236 43 H 2.930862 4.299472 4.259554 5.300437 5.284321 44 H 9.807613 8.157096 10.517456 8.991276 10.145411 45 H 1.084345 3.401881 2.131999 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266305 3.314916 0.000000 34 H 9.868286 2.595272 1.778606 0.000000 35 H 8.292822 3.058508 4.276904 4.727830 0.000000 36 H 10.020029 2.493837 4.742108 4.532871 1.776047 37 H 9.104513 2.475473 4.896662 4.856705 1.774496 38 H 8.646915 4.034885 2.568280 3.478298 3.477091 39 H 10.482642 4.300060 4.508517 4.619374 3.513607 40 H 13.914142 4.513236 6.141341 4.679412 6.470435 41 H 12.962092 5.791043 6.572839 6.161501 5.545220 42 H 11.825845 4.755019 3.634099 2.541519 6.740115 43 H 6.624514 5.157612 4.669500 5.284465 5.936721 44 H 11.129568 6.907436 4.773920 5.187480 7.119731 45 H 4.583950 6.830181 6.005094 7.066093 6.642516 46 H 4.598456 5.585192 4.269240 5.814594 3.952184 47 H 2.675067 8.948873 7.736498 9.076952 8.160371 48 H 2.675714 8.056729 6.502817 8.162305 6.180774 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976554 4.813244 0.000000 39 H 3.139689 4.681548 2.399555 0.000000 40 H 4.982731 6.188875 6.023460 4.948185 0.000000 41 H 4.513174 6.280419 4.739077 2.495003 4.297512 42 H 6.247155 7.042441 4.523533 5.259564 4.309748 43 H 6.831117 5.625390 6.642789 8.316916 9.352786 44 H 7.182430 8.308152 3.712036 4.569601 6.816155 45 H 7.950365 6.657776 7.495624 9.291908 11.200524 46 H 5.623818 5.094792 4.210680 5.939492 9.435430 47 H 9.705755 8.494659 8.828912 10.721140 13.289283 48 H 7.925054 7.345181 6.299330 8.004440 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047881 0.000000 43 H 10.461526 7.598388 0.000000 44 H 5.549828 4.165655 9.358821 0.000000 45 H 11.635807 9.355320 2.296805 10.330679 0.000000 46 H 8.422869 7.817701 4.765055 7.319292 4.294303 47 H 13.173600 11.225876 4.717129 11.489980 2.455647 48 H 10.456944 10.003116 6.316384 8.897090 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833455 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191695114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770365258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000468 -0.000003029 -0.000001963 2 9 0.000000325 -0.000002030 -0.000000385 3 9 -0.000000179 0.000001641 0.000000265 4 8 -0.000000252 0.000001425 0.000000539 5 7 0.000000105 -0.000000733 0.000002759 6 7 0.000000150 -0.000000244 -0.000001411 7 7 0.000000024 0.000000501 0.000003471 8 7 0.000000214 -0.000000834 0.000004973 9 7 -0.000000266 0.000001744 -0.000000265 10 6 -0.000000007 0.000000142 -0.000000008 11 6 -0.000000011 -0.000000342 -0.000001532 12 6 0.000000161 -0.000001164 0.000001350 13 6 -0.000000057 0.000000590 0.000000094 14 6 -0.000000198 0.000001006 -0.000002690 15 6 0.000000038 -0.000001099 -0.000001524 16 6 -0.000000025 -0.000000475 -0.000000113 17 6 -0.000000247 0.000001993 0.000000471 18 6 0.000000236 -0.000001344 -0.000001480 19 6 0.000000158 -0.000000214 0.000000012 20 6 -0.000000366 0.000002450 0.000000473 21 6 0.000000149 -0.000001395 0.000003639 22 6 0.000000377 -0.000002774 -0.000001866 23 6 -0.000000329 0.000001349 0.000000109 24 6 0.000000068 -0.000000629 -0.000001227 25 6 0.000000020 0.000000472 0.000004683 26 6 0.000000172 -0.000001464 -0.000001615 27 6 -0.000000098 0.000000768 -0.000000613 28 6 0.000000119 -0.000000850 -0.000001275 29 6 -0.000000302 0.000001389 -0.000000439 30 6 -0.000000165 0.000000585 -0.000000745 31 6 -0.000000137 0.000001255 -0.000000509 32 1 0.000000153 -0.000001188 -0.000001913 33 1 0.000000237 -0.000001266 0.000001393 34 1 0.000000352 -0.000002240 0.000000913 35 1 -0.000000318 0.000001887 -0.000002367 36 1 -0.000000259 0.000001507 -0.000002682 37 1 -0.000000146 0.000000614 -0.000003850 38 1 -0.000000208 0.000001553 0.000001610 39 1 -0.000000459 0.000002892 0.000000596 40 1 0.000000133 -0.000001069 -0.000000295 41 1 -0.000000538 0.000003597 0.000000676 42 1 0.000000488 -0.000002490 0.000003113 43 1 0.000000537 -0.000003766 -0.000001942 44 1 -0.000000139 0.000001377 0.000005612 45 1 0.000000384 -0.000002562 -0.000002139 46 1 -0.000000208 0.000001413 -0.000000351 47 1 0.000000222 -0.000001479 -0.000001658 48 1 -0.000000377 0.000002528 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000062 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.18D-11 DEPred=-2.54D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.04359983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58845 0.41155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 -0.00000 0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 0.00000 -0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A16 1.96014 -0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 -0.00000 -0.00000 1.87819 A24 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 -0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 -0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 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0.00000 0.00000 3.14046 D116 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.740822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707117 2.595519 2 9 0 -3.549908 -0.986218 1.770205 3 9 0 -6.992727 -0.953922 -1.394688 4 8 0 -0.814902 0.232489 -1.269218 5 7 0 -2.113610 2.018085 0.699676 6 7 0 1.554233 -1.055079 0.250581 7 7 0 -1.845319 2.724891 -0.422796 8 7 0 -3.653268 3.571429 0.626081 9 7 0 8.627954 0.998998 -1.668086 10 6 0 -1.513029 -0.224051 -0.137167 11 6 0 -0.879501 -1.583699 0.285859 12 6 0 -1.361785 0.816096 1.000588 13 6 0 -2.998512 -0.432728 -0.467578 14 6 0 -0.817886 -2.562548 -0.891196 15 6 0 0.487907 -1.412389 0.896637 16 6 0 -3.943215 -0.798697 0.489565 17 6 0 -3.470730 -0.253396 -1.767730 18 6 0 2.656783 -0.986623 1.076199 19 6 0 -5.286717 -0.979856 0.211885 20 6 0 -4.810246 -0.424961 -2.099538 21 6 0 -3.197505 2.528920 1.301378 22 6 0 2.414572 -1.304192 2.384055 23 6 0 -5.696302 -0.785241 -1.097861 24 6 0 3.951401 -0.574438 0.500171 25 6 0 -2.795546 3.643935 -0.420674 26 6 0 5.149799 -0.724845 1.208843 27 6 0 3.986535 -0.017631 -0.784008 28 6 0 6.354434 -0.319860 0.656976 29 6 0 5.185962 0.388838 -1.347086 30 6 0 6.375615 0.240335 -0.625633 31 6 0 7.621260 0.659693 -1.202535 32 1 0 -1.532488 -2.000840 1.057461 33 1 0 -0.306858 1.078892 1.099835 34 1 0 -1.726887 0.428194 1.950451 35 1 0 -0.157114 -2.177650 -1.668627 36 1 0 -1.813183 -2.713641 -1.315796 37 1 0 -0.436475 -3.528699 -0.552624 38 1 0 -1.008389 1.180256 -1.368697 39 1 0 -2.756859 0.021730 -2.534266 40 1 0 -5.984101 -1.260567 0.990667 41 1 0 -5.164508 -0.283341 -3.113222 42 1 0 -3.605922 2.119115 2.213732 43 1 0 3.099178 -1.311050 3.219133 44 1 0 -2.864427 4.390464 -1.198575 45 1 0 5.151003 -1.172928 2.196277 46 1 0 3.059627 0.093969 -1.333902 47 1 0 7.278050 -0.441000 1.211313 48 1 0 5.205162 0.821695 -2.340811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447081 0.000000 3 F 8.751830 4.676601 0.000000 4 O 4.602034 4.266567 6.291966 0.000000 5 N 5.072400 3.497831 6.084815 2.958300 0.000000 6 N 2.560201 5.325998 8.704463 3.095225 4.806152 7 N 5.961615 4.635430 6.401097 2.826704 1.353329 8 N 7.156749 4.700197 5.976143 4.774620 2.188342 9 N 9.349086 12.808718 15.744660 9.482308 11.046540 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113092 6.371216 2.391856 3.829768 12 C 3.662317 2.937436 6.370073 2.406595 1.449333 13 C 5.013320 2.370245 4.133392 2.419358 2.855175 14 C 3.921583 4.126963 6.400769 2.820486 5.019161 15 C 1.745602 4.153155 7.837108 3.015603 4.309854 16 C 5.232678 1.352736 3.588039 3.734034 3.365393 17 C 6.249056 3.613901 3.610313 2.745545 3.617941 18 C 2.534771 6.245371 9.960893 4.363463 5.650371 19 C 6.540179 2.333433 2.343548 4.864214 4.392517 20 C 7.397001 4.108330 2.353686 4.133333 4.590852 21 C 5.939782 3.563731 5.814006 4.190269 1.340830 22 C 1.715963 6.004410 10.143908 5.112464 5.863368 23 C 7.495019 3.587925 1.340626 4.989309 4.891366 24 C 3.982236 7.619199 11.113435 5.147768 6.598889 25 C 7.097422 5.177580 6.301216 4.034965 2.088925 26 C 4.707195 8.721717 12.420620 6.529543 7.780748 27 C 4.968482 8.016242 11.036021 4.832368 6.599790 28 C 6.081088 9.988959 13.518804 7.444105 8.784963 29 C 6.286964 9.376765 12.252581 6.003406 7.754188 30 C 6.760402 10.283992 13.443596 7.219266 8.774040 31 C 8.191660 11.676524 14.704058 8.447235 10.011560 32 H 2.776256 2.368005 6.076454 3.303956 4.076454 33 H 3.337245 3.902749 7.419961 2.566499 2.075226 34 H 3.340733 2.314402 6.389779 3.352057 2.059550 35 H 4.386972 4.975554 6.949688 2.530017 5.200090 36 H 4.788839 3.940001 5.470878 3.111015 5.151856 37 H 3.828919 4.642543 7.093870 3.847499 5.928562 38 H 5.213376 4.583191 6.353558 0.972417 2.490309 39 H 6.455402 4.491476 4.493675 2.327222 3.854554 40 H 6.946830 2.570651 2.607925 5.835830 5.080841 41 H 8.349682 5.191227 2.597195 4.752421 5.398402 42 H 5.817858 3.137347 5.825350 4.845626 2.128278 43 H 2.453021 6.812874 11.102317 6.152059 6.678620 44 H 8.044404 6.179988 6.756018 4.636194 3.129738 45 H 4.441314 8.713338 12.665432 7.041084 8.074465 46 H 4.896156 7.381615 10.107007 3.877544 5.882181 47 H 6.782586 10.856072 14.515833 8.491318 9.721736 48 H 7.107835 9.839728 12.362704 6.143016 8.015006 6 7 8 9 10 6 N 0.000000 7 N 5.128213 0.000000 8 N 6.975933 2.255094 0.000000 9 N 7.611704 10.687325 12.755745 0.000000 10 C 3.201414 2.981319 4.423668 10.328558 0.000000 11 C 2.490732 4.472018 5.863862 10.043900 1.558509 12 C 3.544992 2.429676 3.603194 10.341671 1.548958 13 C 4.650867 3.361907 4.202151 11.775644 1.536026 14 C 3.033656 5.406666 6.925835 10.124825 2.553498 15 C 1.296962 4.929700 6.485444 8.868650 2.546497 16 C 5.508610 4.201101 4.381861 12.881051 2.574649 17 C 5.474169 3.649795 4.515854 12.163740 2.547977 18 C 1.379111 6.024222 7.797127 6.865033 4.409207 19 C 6.841473 5.096194 4.853237 14.179853 3.864427 20 C 6.813714 4.639377 4.973805 13.520319 3.842252 21 C 6.043859 2.199906 1.323091 12.288200 3.533514 22 C 2.313861 6.500661 7.980027 7.767281 4.790544 23 C 7.379794 5.254218 5.111412 14.446210 4.328699 24 C 2.457585 6.733454 8.662278 5.389545 5.512619 25 C 6.438314 1.321959 1.355227 11.791865 4.084917 26 C 3.735695 7.968351 9.812828 4.831762 6.815851 27 C 2.839500 6.454643 8.557820 4.833002 5.541319 28 C 4.873154 8.813193 10.737653 3.509159 7.908023 29 C 4.222190 7.466617 9.599701 3.510363 6.834912 30 C 5.068685 8.590572 10.641498 2.595248 7.917383 31 C 6.469993 9.720554 11.787156 1.159870 9.238574 32 H 3.327667 4.962012 5.977791 10.939023 2.141143 33 H 2.956133 2.719298 4.199481 9.354071 2.163951 34 H 3.981885 3.304716 3.917247 10.983732 2.197569 35 H 2.805750 5.332640 7.109198 9.341762 2.828502 36 H 4.067414 5.511453 6.830732 11.087161 2.770796 37 H 3.275188 6.411637 7.883458 10.193536 3.500324 38 H 3.766406 1.995264 4.085614 9.642697 1.934788 39 H 5.244082 3.549125 4.836498 11.459463 2.711752 40 H 7.577363 5.917032 5.377164 15.022875 4.726189 41 H 7.553293 5.225406 5.579022 13.927126 4.711021 42 H 6.368412 3.227688 2.152230 12.883746 3.923947 43 H 3.356289 7.348505 8.726858 7.732309 5.806787 44 H 7.160904 2.101082 2.149991 11.991552 4.924085 45 H 4.091011 8.426213 10.123716 5.633804 7.124230 46 H 2.469232 5.640068 7.810072 5.651285 4.737351 47 H 5.836281 9.794338 11.659151 3.490957 8.896546 48 H 4.854572 7.550511 9.738340 3.492779 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526382 2.528627 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169238 3.087473 1.393743 3.845173 4.491901 17 C 3.563902 3.640749 1.394828 3.624648 4.910491 18 C 3.672389 4.405042 5.888328 4.292728 2.217553 19 C 4.449006 4.387778 2.448857 4.867458 5.831146 20 C 4.741682 4.800302 2.438388 4.687036 6.166239 21 C 4.828878 2.528657 3.455454 6.032662 5.411100 22 C 3.915542 4.546479 6.180027 4.770694 2.436423 23 C 5.074819 5.075018 2.792775 5.196197 6.528076 24 C 4.939854 5.514884 7.018398 5.351129 3.585406 25 C 5.612359 3.474526 4.081982 6.530923 6.171125 26 C 6.159707 6.694669 8.324104 6.587913 4.722650 27 C 5.222594 5.699509 7.004521 5.437882 4.124356 28 C 7.352879 7.806952 9.420985 7.672592 5.972202 29 C 6.583863 6.969011 8.272492 6.705573 5.509123 30 C 7.536221 7.927386 9.399588 7.724839 6.301897 31 C 8.916898 9.250584 10.701080 9.038748 7.719117 32 H 1.093512 2.822677 2.633239 2.150218 2.110482 33 H 2.842511 1.091687 3.462193 4.181560 2.622866 34 H 2.745295 1.089039 2.864451 4.224427 3.066527 35 H 2.166711 4.187895 3.544125 1.090488 2.753589 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705944 4.019490 1.092498 2.726464 38 H 3.223913 2.423018 2.715571 3.777946 3.753991 39 H 3.748997 3.882325 2.129819 3.624608 4.935210 40 H 5.163149 5.067390 3.424257 5.650340 6.474472 41 H 5.621918 5.709020 3.422468 5.387514 7.021647 42 H 4.986070 2.864564 3.751036 6.271498 5.564683 43 H 4.950588 5.417276 7.179492 5.814159 3.496140 44 H 6.467929 4.457618 4.880115 7.254460 7.021479 45 H 6.339196 6.913920 8.605731 6.862301 4.846738 46 H 4.577655 5.051752 6.142392 4.721036 3.722655 47 H 8.289021 8.733352 10.412803 8.629351 6.866487 48 H 7.050421 7.368159 8.507811 7.059149 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369805 0.000000 18 C 6.628682 6.794995 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133713 2.424378 0.000000 21 C 3.505447 4.151549 6.832454 4.226501 4.784619 22 C 6.653275 7.278617 1.367481 8.008331 8.548313 23 C 2.365040 2.384272 8.633720 1.386026 1.385010 24 C 7.897808 7.767526 1.475717 9.251503 9.140421 25 C 4.677891 4.178472 7.308254 5.290133 4.840818 26 C 9.121718 9.132129 2.510230 10.487127 10.499420 27 C 8.069262 7.525562 2.483456 9.376080 8.903925 28 C 10.310136 10.120151 3.780601 11.668338 11.500413 29 C 9.387514 8.690668 3.763104 10.676176 10.057466 30 C 10.430797 9.924649 4.269821 11.755862 11.302146 31 C 11.778251 11.143851 5.705175 13.088338 12.510933 32 H 2.753046 3.846043 4.310334 3.981413 4.815988 33 H 4.137737 4.473030 3.612489 5.461309 5.725213 34 H 2.924305 4.162982 4.688559 4.204475 5.161142 35 H 4.570982 3.833096 4.107387 5.593198 4.990916 36 H 3.385761 3.000751 5.355822 4.171961 3.851583 37 H 4.564679 4.627179 4.322437 5.532262 5.581756 38 H 3.997825 2.877100 4.909823 5.046624 4.191058 39 H 3.350239 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900475 3.399471 1.083103 42 H 3.405899 4.636715 7.082447 4.054144 5.150439 43 H 7.570228 8.315715 2.212043 8.914958 9.572482 44 H 5.562463 4.717730 8.035634 6.057823 5.271268 45 H 9.260546 9.533790 2.740514 10.626434 10.873820 46 H 7.291206 6.553963 2.671806 8.555935 7.924039 47 H 11.250140 11.155543 4.655327 12.615966 12.533511 48 H 9.712338 8.761012 4.630357 10.947208 10.095581 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794163 8.841907 0.000000 24 C 7.834515 2.538386 9.781427 0.000000 25 C 2.090525 7.713351 5.337655 8.010238 0.000000 26 C 8.959522 3.032859 11.088843 1.400356 9.212496 27 C 7.902163 3.763367 9.718284 1.400137 7.715937 28 C 9.988511 4.412961 12.186725 2.421563 10.029713 29 C 9.048582 4.946552 10.948253 2.421653 8.669392 30 C 10.029737 5.208997 12.124602 2.794298 9.784513 31 C 11.260962 6.620429 13.396128 4.229676 10.864017 32 H 4.832236 4.221901 4.843598 5.693701 5.970233 33 H 3.240222 3.838554 6.111543 4.607154 3.883935 34 H 2.645196 4.510084 5.149843 5.945716 4.135850 35 H 6.341665 4.878599 5.739964 4.914658 6.512263 36 H 6.020830 5.792181 4.341063 6.411268 6.495002 37 H 6.910525 4.658432 5.957316 5.393468 7.551775 38 H 3.706808 5.654404 5.090487 5.583111 3.187851 39 H 4.603514 7.258901 3.369686 7.386743 4.193941 40 H 4.714008 8.513586 2.161183 9.971237 6.017716 41 H 5.591655 9.418315 2.143918 9.810257 5.318393 42 H 1.080340 6.927798 4.875615 8.203941 3.149902 43 H 7.620457 1.079855 9.811900 2.943066 8.517502 44 H 3.134654 8.551735 5.900642 8.601831 1.080361 45 H 9.176170 2.746006 11.343089 2.161946 9.653923 46 H 7.212863 4.024196 8.803125 2.146125 6.907916 47 H 10.888792 5.076794 13.182738 3.404427 10.992152 48 H 9.315845 5.884823 11.089142 3.404744 8.698465 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074009 7.525289 8.390099 33 H 5.748084 4.815023 6.820956 6.052658 6.952400 34 H 7.012011 6.349741 8.218297 7.659163 8.504236 35 H 6.209171 4.755845 7.159614 5.936220 7.043510 36 H 7.668914 6.417787 8.736818 7.656003 8.732624 37 H 6.493907 5.651916 7.607643 6.898556 7.785597 38 H 6.942363 5.169725 7.782343 6.244741 7.480582 39 H 8.779720 6.966944 9.660040 8.039438 9.332349 40 H 11.148917 10.203330 12.378842 11.530652 12.554988 41 H 11.191967 9.446557 12.120304 10.521564 11.816801 42 H 9.260700 8.437863 10.372116 9.642122 10.546226 43 H 2.930861 4.299473 4.259554 5.300438 5.284322 44 H 9.807644 8.157135 10.517492 8.991320 10.145453 45 H 1.084345 3.401881 2.131998 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266299 3.314923 0.000000 34 H 9.868271 2.595271 1.778606 0.000000 35 H 8.292820 3.058508 4.276900 4.727826 0.000000 36 H 10.020027 2.493837 4.742109 4.532874 1.776047 37 H 9.104511 2.475473 4.896664 4.856702 1.774496 38 H 8.646933 4.034885 2.568281 3.478301 3.477091 39 H 10.482646 4.300044 4.508523 4.619388 3.513585 40 H 13.914144 4.513239 6.141342 4.679420 6.470446 41 H 12.962096 5.791025 6.572845 6.161518 5.545202 42 H 11.825837 4.755010 3.634096 2.541515 6.740117 43 H 6.624515 5.157612 4.669511 5.284452 5.936719 44 H 11.129614 6.907426 4.773924 5.187479 7.119735 45 H 4.583949 6.830182 6.005092 7.066073 6.642519 46 H 4.598456 5.585191 4.269236 5.814585 3.952179 47 H 2.675066 8.948874 7.736493 9.076933 8.160372 48 H 2.675715 8.056729 6.502811 8.162296 6.180769 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976546 4.813244 0.000000 39 H 3.139656 4.681520 2.399558 0.000000 40 H 4.982745 6.188887 6.023448 4.948185 0.000000 41 H 4.513145 6.280390 4.739073 2.495002 4.297511 42 H 6.247160 7.042437 4.523542 5.259603 4.309742 43 H 6.831115 5.625386 6.642808 8.316914 9.352784 44 H 7.182420 8.308149 3.712042 4.569626 6.816106 45 H 7.950367 6.657780 7.495640 9.291906 11.200523 46 H 5.623813 5.094786 4.210699 5.939495 9.435434 47 H 9.705756 8.494660 8.828929 10.721141 13.289282 48 H 7.925050 7.345176 6.299348 8.004445 11.858928 41 42 43 44 45 41 H 0.000000 42 H 6.047928 0.000000 43 H 10.461521 7.598370 0.000000 44 H 5.549838 4.165655 9.358846 0.000000 45 H 11.635803 9.355297 2.296802 10.330705 0.000000 46 H 8.422871 7.817702 4.765057 7.319331 4.294303 47 H 13.173599 11.225857 4.717128 11.490015 2.455646 48 H 10.456949 10.003117 6.316387 8.897139 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833459 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192596856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771266754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 3.77D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3367 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1295 818. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000377 -0.000002957 -0.000002024 2 9 0.000000289 -0.000002049 -0.000000405 3 9 -0.000000397 0.000001711 0.000000204 4 8 -0.000000204 0.000001424 0.000000421 5 7 0.000000063 -0.000000761 0.000002846 6 7 -0.000000035 -0.000000458 -0.000001326 7 7 0.000000051 0.000000513 0.000003498 8 7 0.000000187 -0.000000658 0.000004753 9 7 -0.000000240 0.000001784 -0.000000306 10 6 -0.000000025 0.000000142 0.000000238 11 6 0.000000082 -0.000000316 -0.000001504 12 6 0.000000218 -0.000001204 0.000001107 13 6 -0.000000145 0.000000471 0.000000189 14 6 -0.000000192 0.000000984 -0.000002672 15 6 0.000000188 -0.000001052 -0.000001660 16 6 0.000000249 -0.000000572 -0.000000128 17 6 -0.000000412 0.000002133 0.000000344 18 6 0.000000207 -0.000001184 -0.000001465 19 6 -0.000000189 -0.000000247 -0.000000260 20 6 -0.000000374 0.000002504 0.000000473 21 6 0.000000261 -0.000001586 0.000003452 22 6 0.000000434 -0.000002819 -0.000001792 23 6 0.000000037 0.000001264 0.000000365 24 6 0.000000052 -0.000000712 -0.000001299 25 6 0.000000014 0.000000540 0.000004909 26 6 0.000000235 -0.000001451 -0.000001651 27 6 -0.000000143 0.000000797 -0.000000614 28 6 0.000000105 -0.000000828 -0.000001550 29 6 -0.000000051 0.000001430 -0.000000238 30 6 0.000000015 0.000000622 -0.000000780 31 6 -0.000000422 0.000001153 -0.000000366 32 1 0.000000196 -0.000001254 -0.000001900 33 1 0.000000208 -0.000001292 0.000001396 34 1 0.000000332 -0.000002239 0.000000906 35 1 -0.000000325 0.000001874 -0.000002341 36 1 -0.000000269 0.000001497 -0.000002669 37 1 -0.000000137 0.000000605 -0.000003857 38 1 -0.000000172 0.000001591 0.000001673 39 1 -0.000000415 0.000002989 0.000000670 40 1 0.000000212 -0.000001111 -0.000000266 41 1 -0.000000563 0.000003666 0.000000723 42 1 0.000000351 -0.000002500 0.000003164 43 1 0.000000566 -0.000003734 -0.000001928 44 1 -0.000000119 0.000001410 0.000005642 45 1 0.000000370 -0.000002637 -0.000002122 46 1 -0.000000240 0.000001468 -0.000000316 47 1 0.000000185 -0.000001534 -0.000001686 48 1 -0.000000414 0.000002583 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001552 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 0.000000080 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= -2.73D-12 DEPred=-4.74D-12 R= 5.76D-01 Trust test= 5.76D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.63338491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57233 0.42767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 0.00000 -0.00000 0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 -0.00000 -0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 -0.00000 -0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13859 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.054019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707112 2.595524 2 9 0 -3.549905 -0.986287 1.770194 3 9 0 -6.992733 -0.953898 -1.394689 4 8 0 -0.814901 0.232481 -1.269208 5 7 0 -2.113607 2.018078 0.699676 6 7 0 1.554233 -1.055088 0.250582 7 7 0 -1.845285 2.724889 -0.422785 8 7 0 -3.653246 3.571439 0.626062 9 7 0 8.627944 0.999010 -1.668099 10 6 0 -1.513032 -0.224063 -0.137162 11 6 0 -0.879502 -1.583711 0.285863 12 6 0 -1.361796 0.816082 1.000597 13 6 0 -2.998515 -0.432738 -0.467576 14 6 0 -0.817887 -2.562558 -0.891193 15 6 0 0.487907 -1.412397 0.896639 16 6 0 -3.943215 -0.798733 0.489559 17 6 0 -3.470736 -0.253366 -1.767722 18 6 0 2.656782 -0.986622 1.076200 19 6 0 -5.286718 -0.979883 0.211877 20 6 0 -4.810253 -0.424919 -2.099531 21 6 0 -3.197509 2.528919 1.301360 22 6 0 2.414571 -1.304183 2.384058 23 6 0 -5.696306 -0.785228 -1.097861 24 6 0 3.951398 -0.574437 0.500169 25 6 0 -2.795501 3.643944 -0.420675 26 6 0 5.149795 -0.724810 1.208852 27 6 0 3.986533 -0.017661 -0.784023 28 6 0 6.354427 -0.319824 0.656982 29 6 0 5.185959 0.388810 -1.347104 30 6 0 6.375609 0.240340 -0.625640 31 6 0 7.621252 0.659702 -1.202545 32 1 0 -1.532485 -2.000855 1.057466 33 1 0 -0.306869 1.078871 1.099861 34 1 0 -1.726916 0.428179 1.950453 35 1 0 -0.157118 -2.177659 -1.668625 36 1 0 -1.813185 -2.713652 -1.315790 37 1 0 -0.436474 -3.528709 -0.552623 38 1 0 -1.008369 1.180252 -1.368676 39 1 0 -2.756867 0.021783 -2.534251 40 1 0 -5.984099 -1.260616 0.990654 41 1 0 -5.164520 -0.283268 -3.113208 42 1 0 -3.605950 2.119113 2.213703 43 1 0 3.099176 -1.311033 3.219137 44 1 0 -2.864358 4.390480 -1.198572 45 1 0 5.150998 -1.172867 2.196297 46 1 0 3.059628 0.093914 -1.333926 47 1 0 7.278041 -0.440938 1.211328 48 1 0 5.205159 0.821643 -2.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447069 0.000000 3 F 8.751839 4.676601 0.000000 4 O 4.602024 4.266569 6.291968 0.000000 5 N 5.072390 3.497880 6.084807 2.958294 0.000000 6 N 2.560200 5.325991 8.704469 3.095220 4.806150 7 N 5.961590 4.635484 6.401117 2.826699 1.353329 8 N 7.156746 4.700275 5.976143 4.774610 2.188342 9 N 9.349087 12.808718 15.744655 9.482299 11.046527 10 C 3.851477 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113071 6.371226 2.391855 3.829770 12 C 3.662308 2.937454 6.370061 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855177 14 C 3.921588 4.126928 6.400783 2.820487 5.019161 15 C 1.745602 4.153144 7.837116 3.015597 4.309853 16 C 5.232675 1.352736 3.588040 3.734035 3.365417 17 C 6.249063 3.613902 3.610313 2.745546 3.617915 18 C 2.534771 6.245365 9.960899 4.363454 5.650362 19 C 6.540181 2.333433 2.343549 4.864216 4.392533 20 C 7.397011 4.108330 2.353686 4.133335 4.590827 21 C 5.939785 3.563799 5.813985 4.190259 1.340830 22 C 1.715963 6.004403 10.143914 5.112453 5.863356 23 C 7.495026 3.587924 1.340627 4.989310 4.891360 24 C 3.982237 7.619195 11.113438 5.147758 6.598880 25 C 7.097404 5.177651 6.301239 4.034956 2.088925 26 C 4.707195 8.721712 12.420624 6.529531 7.780726 27 C 4.968483 8.016244 11.036020 4.832364 6.599796 28 C 6.081089 9.988955 13.518806 7.444092 8.784942 29 C 6.286965 9.376767 12.252578 6.003401 7.754191 30 C 6.760403 10.283991 13.443594 7.219257 8.774030 31 C 8.191661 11.676524 14.704054 8.447226 10.011549 32 H 2.776256 2.367977 6.076471 3.303957 4.076461 33 H 3.337216 3.902756 7.419953 2.566507 2.075225 34 H 3.340741 2.314411 6.389753 3.352058 2.059551 35 H 4.386977 4.975525 6.949696 2.530017 5.200087 36 H 4.788842 3.939960 5.470894 3.111019 5.151857 37 H 3.828929 4.642504 7.093890 3.847499 5.928564 38 H 5.213352 4.583208 6.353572 0.972417 2.490297 39 H 6.455411 4.491477 4.493675 2.327222 3.854512 40 H 6.946829 2.570649 2.607927 5.835832 5.080867 41 H 8.349695 5.191226 2.597194 4.752423 5.398365 42 H 5.817876 3.137411 5.825306 4.845617 2.128279 43 H 2.453021 6.812869 11.102323 6.152046 6.678605 44 H 8.044381 6.180062 6.756058 4.636186 3.129739 45 H 4.441315 8.713329 12.665439 7.041071 8.074434 46 H 4.896158 7.381620 10.107006 3.877545 5.882202 47 H 6.782587 10.856065 14.515835 8.491305 9.721707 48 H 7.107835 9.839733 12.362698 6.143014 8.015018 6 7 8 9 10 6 N 0.000000 7 N 5.128194 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611704 10.687281 12.755712 0.000000 10 C 3.201415 2.981324 4.423671 10.328555 0.000000 11 C 2.490733 4.472019 5.863869 10.043900 1.558510 12 C 3.544999 2.429676 3.603195 10.341677 1.548957 13 C 4.650868 3.361927 4.202160 11.775640 1.536027 14 C 3.033656 5.406668 6.925839 10.124825 2.553497 15 C 1.296961 4.929686 6.485444 8.868650 2.546495 16 C 5.508608 4.201142 4.381908 12.881048 2.574649 17 C 5.474177 3.649788 4.515822 12.163734 2.547978 18 C 1.379111 6.024191 7.797114 6.865034 4.409205 19 C 6.841474 5.096234 4.853279 14.179850 3.864428 20 C 6.813723 4.639376 4.973771 13.520312 3.842253 21 C 6.043864 2.199907 1.323092 12.288191 3.533514 22 C 2.313861 6.500628 7.980015 7.767283 4.790539 23 C 7.379799 5.254238 5.111415 14.446204 4.328699 24 C 2.457585 6.733419 8.662260 5.389545 5.512617 25 C 6.438297 1.321959 1.355227 11.791812 4.084922 26 C 3.735697 7.968300 9.812794 4.831762 6.815846 27 C 2.839498 6.454624 8.557815 4.833001 5.541322 28 C 4.873156 8.813141 10.737616 3.509160 7.908018 29 C 4.222189 7.466594 9.599690 3.510362 6.834914 30 C 5.068686 8.590532 10.641471 2.595248 7.917382 31 C 6.469993 9.720512 11.787125 1.159870 9.238573 32 H 3.327666 4.962020 5.977808 10.939022 2.141145 33 H 2.956139 2.719292 4.199479 9.354083 2.163952 34 H 3.981907 3.304716 3.917249 10.983755 2.197568 35 H 2.805751 5.332636 7.109193 9.341763 2.828501 36 H 4.067414 5.511463 6.830739 11.087162 2.770796 37 H 3.275186 6.411637 7.883465 10.193537 3.500324 38 H 3.766387 1.995254 4.085599 9.642667 1.934790 39 H 5.244094 3.549092 4.836438 11.459455 2.711753 40 H 7.577361 5.917081 5.377227 15.022872 4.726188 41 H 7.553306 5.225390 5.578966 13.927119 4.711022 42 H 6.368429 3.227689 2.152229 12.883756 3.923945 43 H 3.356289 7.348467 8.726842 7.732312 5.806781 44 H 7.160880 2.101082 2.149990 11.991477 4.924092 45 H 4.091015 8.426154 10.123675 5.633805 7.124223 46 H 2.469228 5.640069 7.810083 5.651284 4.737359 47 H 5.836283 9.794277 11.659105 3.490958 8.896540 48 H 4.854569 7.550499 9.738337 3.492778 7.147291 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526386 2.528622 0.000000 14 C 1.532123 3.910232 3.077454 0.000000 15 C 1.507383 2.897987 3.869878 2.494857 0.000000 16 C 3.169231 3.087476 1.393743 3.845157 4.491898 17 C 3.563920 3.640733 1.394828 3.624676 4.910502 18 C 3.672390 4.405045 5.888328 4.292730 2.217553 19 C 4.449004 4.387777 2.448857 4.867450 5.831146 20 C 4.741699 4.800285 2.438388 4.687064 6.166251 21 C 4.828884 2.528659 3.455452 6.032664 5.411106 22 C 3.915542 4.546474 6.180026 4.770698 2.436423 23 C 5.074827 5.075008 2.792774 5.196209 6.528083 24 C 4.939854 5.514889 7.018397 5.351131 3.585406 25 C 5.612364 3.474526 4.082003 6.530928 6.171116 26 C 6.159710 6.694664 8.324101 6.587923 4.722652 27 C 5.222592 5.699528 7.004521 5.437871 4.124354 28 C 7.352882 7.806949 9.420982 7.672601 5.972203 29 C 6.583861 6.969028 8.272491 6.705565 5.509121 30 C 7.536222 7.927393 9.399586 7.724840 6.301897 31 C 8.916898 9.250591 10.701077 9.038749 7.719117 32 H 1.093512 2.822676 2.633246 2.150217 2.110482 33 H 2.842506 1.091687 3.462192 4.181560 2.622858 34 H 2.745300 1.089040 2.864438 4.224429 3.066544 35 H 2.166711 4.187896 3.544123 1.090488 2.753590 36 H 2.171135 4.245989 2.706851 1.092579 3.447192 37 H 2.163874 4.705945 4.019493 1.092498 2.726465 38 H 3.223910 2.423011 2.715584 3.777950 3.753975 39 H 3.749020 3.882304 2.129819 3.624652 4.935224 40 H 5.163142 5.067392 3.424256 5.650323 6.474469 41 H 5.621941 5.708999 3.422469 5.387553 7.021662 42 H 4.986080 2.864567 3.751024 6.271501 5.564700 43 H 4.950588 5.417269 7.179491 5.814165 3.496140 44 H 6.467933 4.457618 4.880142 7.254465 7.021465 45 H 6.339202 6.913906 8.605729 6.862320 4.846742 46 H 4.577650 5.051783 6.142395 4.721015 3.722652 47 H 8.289024 8.733343 10.412799 8.629364 6.866489 48 H 7.050417 7.368182 8.507810 7.059134 6.142040 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.795000 0.000000 19 C 1.383808 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133719 2.424378 0.000000 21 C 3.505477 4.151509 6.832455 4.226519 4.784576 22 C 6.653273 7.278621 1.367481 8.008332 8.548319 23 C 2.365040 2.384272 8.633723 1.386026 1.385010 24 C 7.897806 7.767528 1.475717 9.251502 9.140423 25 C 4.677943 4.178457 7.308225 5.290186 4.840809 26 C 9.121714 9.132130 2.510230 10.487126 10.499423 27 C 8.069262 7.525562 2.483456 9.376080 8.903924 28 C 10.310132 10.120150 3.780602 11.668336 11.500413 29 C 9.387513 8.690666 3.763104 10.676175 10.057463 30 C 10.430795 9.924647 4.269822 11.755861 11.302144 31 C 11.778249 11.143847 5.705176 13.088336 12.510928 32 H 2.753041 3.846065 4.310333 3.981415 4.816011 33 H 4.137738 4.473023 3.612485 5.461307 5.725204 34 H 2.924296 4.162960 4.688580 4.204459 5.161116 35 H 4.570966 3.833117 4.107391 5.593189 4.990937 36 H 3.385740 3.000787 5.355824 4.171949 3.851619 37 H 4.564663 4.627211 4.322441 5.532255 5.581790 38 H 3.997842 2.877108 4.909796 5.046642 4.191067 39 H 3.350238 1.082997 6.584818 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900483 3.399471 1.083103 42 H 3.405913 4.636667 7.082465 4.054142 5.150382 43 H 7.570226 8.315718 2.212043 8.914959 9.572486 44 H 5.562521 4.717725 8.035595 6.057887 5.271272 45 H 9.260543 9.533794 2.740515 10.626434 10.873826 46 H 7.291209 6.553963 2.671807 8.555936 7.924037 47 H 11.250136 11.155542 4.655327 12.615964 12.533511 48 H 9.712338 8.761008 4.630356 10.947207 10.095575 21 22 23 24 25 21 C 0.000000 22 C 6.881885 0.000000 23 C 4.794145 8.841911 0.000000 24 C 7.834513 2.538387 9.781428 0.000000 25 C 2.090525 7.713322 5.337679 8.010202 0.000000 26 C 8.959508 3.032859 11.088845 1.400356 9.212442 27 C 7.902174 3.763369 9.718283 1.400137 7.715916 28 C 9.988495 4.412961 12.186725 2.421563 10.029655 29 C 9.048589 4.946553 10.948250 2.421653 8.669364 30 C 10.029731 5.208998 12.124600 2.794299 9.784467 31 C 11.260954 6.620430 13.396124 4.229676 10.863966 32 H 4.832250 4.221901 4.843613 5.693701 5.970248 33 H 3.240222 3.838534 6.111536 4.607157 3.883931 34 H 2.645198 4.510100 5.149819 5.945739 4.135851 35 H 6.341661 4.878604 5.739969 4.914661 6.512258 36 H 6.020829 5.792184 4.341076 6.411269 6.495014 37 H 6.910530 4.658440 5.957332 5.393469 7.551779 38 H 3.706794 5.654374 5.090501 5.583082 3.187840 39 H 4.603456 7.258906 3.369686 7.386745 4.193895 40 H 4.714043 8.513585 2.161184 9.971235 6.017784 41 H 5.591596 9.418324 2.143918 9.810262 5.318363 42 H 1.080340 6.927817 4.875577 8.203957 3.149902 43 H 7.620456 1.079855 9.811903 2.943067 8.517467 44 H 3.134654 8.551696 5.900681 8.601782 1.080361 45 H 9.176149 2.746003 11.343093 2.161946 9.653862 46 H 7.212887 4.024199 8.803124 2.146125 6.907914 47 H 10.888769 5.076793 13.182738 3.404427 10.992085 48 H 9.315858 5.884825 11.089137 3.404744 8.698446 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804709 6.146845 8.074010 7.525287 8.390099 33 H 5.748071 4.815050 6.820950 6.052684 6.952410 34 H 7.012026 6.349774 8.218314 7.659195 8.504261 35 H 6.209183 4.755834 7.159624 5.936211 7.043512 36 H 7.668924 6.417778 8.736827 7.655996 8.732625 37 H 6.493923 5.651902 7.607656 6.898544 7.785598 38 H 6.942326 5.169706 7.782307 6.244722 7.480553 39 H 8.779722 6.966943 9.660039 8.039434 9.332346 40 H 11.148914 10.203329 12.378839 11.530651 12.554986 41 H 11.191973 9.446556 12.120306 10.521560 11.816799 42 H 9.260706 8.437888 10.372121 9.642144 10.546240 43 H 2.930860 4.299477 4.259553 5.300442 5.284324 44 H 9.807575 8.157099 10.517416 8.991275 10.145388 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266310 3.314912 0.000000 34 H 9.868295 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276906 4.727831 0.000000 36 H 10.020028 2.493836 4.742108 4.532868 1.776047 37 H 9.104511 2.475473 4.896661 4.856706 1.774496 38 H 8.646904 4.034886 2.568278 3.478295 3.477092 39 H 10.482640 4.300071 4.508513 4.619365 3.513623 40 H 13.914141 4.513234 6.141340 4.679407 6.470429 41 H 12.962091 5.791054 6.572834 6.161489 5.545234 42 H 11.825848 4.755026 3.634100 2.541520 6.740116 43 H 6.624518 5.157612 4.669488 5.284466 5.936725 44 H 11.129543 6.907441 4.773918 5.187481 7.119729 45 H 4.583949 6.830187 6.005066 7.066080 6.642539 46 H 4.598456 5.585187 4.269281 5.814626 3.952153 47 H 2.675067 8.948876 7.736479 9.076944 8.160387 48 H 2.675714 8.056725 6.502848 8.162331 6.180752 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976559 4.813244 0.000000 39 H 3.139711 4.681567 2.399554 0.000000 40 H 4.982722 6.188869 6.023467 4.948185 0.000000 41 H 4.513195 6.280439 4.739079 2.495003 4.297512 42 H 6.247155 7.042445 4.523529 5.259544 4.309758 43 H 6.831120 5.625395 6.642775 8.316917 9.352784 44 H 7.182437 8.308154 3.712033 4.569585 6.816185 45 H 7.950386 6.657807 7.495600 9.291911 11.200521 46 H 5.623794 5.094758 4.210693 5.939494 9.435434 47 H 9.705769 8.494680 8.828889 10.721140 13.289279 48 H 7.925036 7.345154 6.299336 8.004438 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047856 0.000000 43 H 10.461528 7.598389 0.000000 44 H 5.549820 4.165655 9.358800 0.000000 45 H 11.635813 9.355297 2.296794 10.330629 0.000000 46 H 8.422869 7.817738 4.765063 7.319317 4.294303 47 H 13.173602 11.225857 4.717125 11.489929 2.455645 48 H 10.456941 10.003145 6.316391 8.897104 4.956471 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479267 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191135588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769805977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2831 1659. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000543 -0.000003042 -0.000001948 2 9 0.000000325 -0.000001997 -0.000000414 3 9 -0.000000063 0.000001642 0.000000303 4 8 -0.000000270 0.000001387 0.000000628 5 7 0.000000236 -0.000000897 0.000002773 6 7 0.000000165 -0.000000232 -0.000001521 7 7 -0.000000024 0.000000536 0.000003642 8 7 0.000000113 -0.000000809 0.000004988 9 7 -0.000000215 0.000001760 -0.000000283 10 6 0.000000003 0.000000150 -0.000000106 11 6 -0.000000016 -0.000000412 -0.000001609 12 6 0.000000167 -0.000001059 0.000001498 13 6 0.000000017 0.000000602 0.000000063 14 6 -0.000000192 0.000001029 -0.000002680 15 6 0.000000017 -0.000001061 -0.000001449 16 6 -0.000000150 -0.000000544 -0.000000116 17 6 -0.000000181 0.000001992 0.000000560 18 6 0.000000148 -0.000001434 -0.000001488 19 6 0.000000368 -0.000000171 0.000000165 20 6 -0.000000381 0.000002423 0.000000463 21 6 0.000000188 -0.000001304 0.000003582 22 6 0.000000346 -0.000002729 -0.000001818 23 6 -0.000000528 0.000001363 -0.000000024 24 6 0.000000112 -0.000000602 -0.000001184 25 6 -0.000000001 0.000000501 0.000004558 26 6 0.000000200 -0.000001570 -0.000001590 27 6 -0.000000095 0.000000872 -0.000000644 28 6 0.000000180 -0.000000900 -0.000001295 29 6 -0.000000343 0.000001479 -0.000000463 30 6 -0.000000134 0.000000599 -0.000000753 31 6 -0.000000240 0.000001209 -0.000000462 32 1 0.000000115 -0.000001150 -0.000001947 33 1 0.000000215 -0.000001267 0.000001402 34 1 0.000000363 -0.000002226 0.000000894 35 1 -0.000000312 0.000001892 -0.000002382 36 1 -0.000000256 0.000001513 -0.000002686 37 1 -0.000000152 0.000000617 -0.000003844 38 1 -0.000000264 0.000001504 0.000001585 39 1 -0.000000468 0.000002862 0.000000551 40 1 0.000000093 -0.000001057 -0.000000320 41 1 -0.000000532 0.000003582 0.000000653 42 1 0.000000522 -0.000002536 0.000003112 43 1 0.000000540 -0.000003773 -0.000001944 44 1 -0.000000139 0.000001382 0.000005606 45 1 0.000000379 -0.000002625 -0.000002180 46 1 -0.000000226 0.000001465 -0.000000326 47 1 0.000000219 -0.000001544 -0.000001687 48 1 -0.000000392 0.000002578 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000066 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= 1.73D-11 DEPred=-4.05D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.45557125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Quartic linear search produced a step of -0.69832. Iteration 1 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 -0.00000 0.00000 -0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 0.00000 -0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 -0.00000 -0.00000 0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 R19 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 0.00000 -0.00000 0.00000 2.06644 R22 2.06299 0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 -0.00000 0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 0.00000 -0.00000 2.06468 R28 2.06452 -0.00000 -0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 -0.00000 0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 -0.00000 0.00000 2.64588 R42 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 -0.00000 1.92951 A12 1.92492 0.00000 -0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92160 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 0.00000 0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 0.00000 -0.00000 1.92561 A19 1.89905 0.00000 0.00000 -0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 -0.00000 -0.00000 0.00000 0.00000 1.87820 A24 1.89947 0.00000 -0.00000 0.00000 -0.00000 1.89947 A25 1.94845 0.00000 0.00000 -0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 -0.00000 0.00000 -0.00000 2.03132 A30 1.92471 0.00000 -0.00000 0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 -0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 -0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 -0.00000 0.00000 0.00000 1.90048 A34 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A38 2.18377 -0.00000 -0.00000 -0.00000 -0.00000 2.18376 A39 2.08227 -0.00000 -0.00000 0.00000 -0.00000 2.08227 A40 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 A41 2.15873 0.00000 0.00000 0.00000 0.00000 2.15873 A42 2.13253 0.00000 0.00000 -0.00000 0.00000 2.13253 A43 2.05924 0.00000 0.00000 -0.00000 0.00000 2.05924 A44 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A45 2.00361 0.00000 0.00000 0.00000 0.00000 2.00361 A46 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A47 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 A48 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A49 2.11191 0.00000 0.00000 -0.00000 0.00000 2.11191 A50 2.12458 -0.00000 -0.00000 0.00000 -0.00000 2.12458 A51 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 A52 2.12027 -0.00000 -0.00000 0.00000 -0.00000 2.12027 A53 2.09629 0.00000 0.00000 -0.00000 0.00000 2.09629 A54 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A55 2.14130 -0.00000 -0.00000 0.00000 -0.00000 2.14130 A56 2.21391 0.00000 0.00000 -0.00000 0.00000 2.21391 A57 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 -0.00000 -0.00000 0.00000 -0.00000 2.06840 A61 2.08433 0.00000 0.00000 -0.00000 0.00000 2.08433 A62 2.13046 -0.00000 -0.00000 0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 -0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 -0.00000 0.00000 -0.00000 2.00311 A67 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A68 2.15647 0.00000 -0.00000 0.00000 0.00000 2.15647 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 -0.00000 -0.00000 2.10153 A71 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A73 2.07713 0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A75 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 -0.00000 -0.00000 3.12243 D5 -2.84002 -0.00000 -0.00002 0.00001 -0.00001 -2.84003 D6 -0.75445 -0.00000 -0.00002 0.00001 -0.00001 -0.75446 D7 1.35951 0.00000 -0.00001 0.00001 -0.00001 1.35950 D8 3.03701 -0.00000 -0.00000 -0.00000 -0.00001 3.03700 D9 0.01030 -0.00000 -0.00000 0.00000 0.00000 0.01030 D10 -1.02913 0.00000 0.00001 -0.00001 -0.00000 -1.02913 D11 1.05638 0.00000 0.00001 -0.00001 -0.00000 1.05638 D12 3.12030 0.00000 0.00001 -0.00001 -0.00000 3.12030 D13 1.97101 0.00000 0.00000 -0.00001 -0.00001 1.97100 D14 -2.22666 0.00000 0.00000 -0.00001 -0.00001 -2.22667 D15 -0.16274 0.00000 0.00000 -0.00001 -0.00001 -0.16275 D16 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 0.00000 -0.00000 0.00000 -0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00001 -3.02844 D19 0.11916 0.00000 0.00000 0.00000 0.00001 0.11917 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13914 D22 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D23 -3.12648 -0.00000 -0.00000 0.00000 0.00000 -3.12648 D24 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D25 3.13511 0.00000 -0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 0.00000 0.00000 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91640 0.00000 0.00000 -0.00001 -0.00000 -0.91640 D31 1.25402 0.00000 0.00000 -0.00001 -0.00000 1.25402 D32 -2.98333 0.00000 0.00000 -0.00001 -0.00000 -2.98333 D33 -2.98704 0.00000 0.00000 -0.00001 -0.00000 -2.98704 D34 -0.81662 -0.00000 0.00000 -0.00001 -0.00000 -0.81662 D35 1.22922 0.00000 0.00000 -0.00001 -0.00000 1.22922 D36 1.17953 -0.00000 0.00000 -0.00000 -0.00000 1.17952 D37 -2.93325 -0.00000 0.00000 -0.00000 -0.00000 -2.93325 D38 -0.88741 0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.23225 0.00000 0.00001 -0.00000 0.00001 1.23226 D40 -0.85181 0.00000 0.00001 -0.00000 0.00001 -0.85180 D41 -2.95878 0.00000 0.00001 -0.00000 0.00001 -2.95878 D42 -2.99639 0.00000 0.00001 -0.00000 0.00001 -2.99638 D43 1.20274 0.00000 0.00001 -0.00000 0.00001 1.20274 D44 -0.90424 0.00000 0.00001 -0.00000 0.00001 -0.90423 D45 -0.88653 0.00000 0.00001 -0.00000 0.00000 -0.88652 D46 -2.97059 -0.00000 0.00001 -0.00000 0.00001 -2.97058 D47 1.20563 -0.00000 0.00001 -0.00000 0.00001 1.20563 D48 -3.06737 0.00000 0.00001 -0.00001 0.00001 -3.06737 D49 0.06871 0.00000 0.00002 -0.00001 0.00001 0.06872 D50 1.15332 0.00000 0.00002 -0.00001 0.00001 1.15332 D51 -1.99379 0.00000 0.00002 -0.00001 0.00001 -1.99378 D52 -0.96531 0.00000 0.00002 -0.00001 0.00001 -0.96530 D53 2.17077 0.00000 0.00002 -0.00001 0.00001 2.17078 D54 1.11844 0.00000 0.00000 -0.00000 0.00000 1.11844 D55 -0.98365 0.00000 0.00000 -0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 -0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 0.00000 1.02152 D60 -3.12367 -0.00000 -0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 -0.00000 -0.00000 -0.00000 1.05743 D62 -1.03086 -0.00000 -0.00000 0.00000 -0.00000 -1.03086 D63 1.93037 0.00000 0.00001 0.00000 0.00001 1.93038 D64 -1.22047 0.00000 0.00000 0.00000 0.00001 -1.22046 D65 -2.17191 0.00000 0.00001 0.00000 0.00001 -2.17190 D66 0.96044 -0.00000 0.00000 0.00000 0.00001 0.96044 D67 -0.10449 0.00000 0.00001 0.00000 0.00001 -0.10449 D68 3.02785 -0.00000 0.00000 0.00000 0.00001 3.02786 D69 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D71 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D72 -0.00460 -0.00000 -0.00000 0.00000 -0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00001 0.00000 -0.00000 -3.13369 D74 0.01549 0.00000 -0.00000 0.00000 -0.00000 0.01549 D75 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D76 -3.13127 0.00000 0.00000 -0.00000 0.00000 -3.13127 D77 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D78 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D79 0.00297 0.00000 0.00000 -0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12316 -0.00000 0.00000 0.00000 0.00001 -3.12316 D87 3.13048 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D88 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D89 -2.92758 0.00000 0.00001 0.00006 0.00007 -2.92751 D90 0.21569 0.00000 0.00001 0.00006 0.00007 0.21576 D91 0.22894 0.00000 0.00002 0.00006 0.00007 0.22901 D92 -2.91097 0.00000 0.00001 0.00006 0.00007 -2.91090 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D101 -3.13036 -0.00000 -0.00000 0.00000 -0.00000 -3.13036 D102 0.02468 0.00000 -0.00000 0.00000 0.00000 0.02468 D103 0.00955 -0.00000 0.00000 0.00000 0.00000 0.00956 D104 -3.11859 0.00000 0.00000 0.00000 0.00001 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D106 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 -0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12318 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01166 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.990798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760048 -1.707103 2.595534 2 9 0 -3.549907 -0.986254 1.770202 3 9 0 -6.992727 -0.953916 -1.394690 4 8 0 -0.814897 0.232476 -1.269210 5 7 0 -2.113609 2.018085 0.699665 6 7 0 1.554232 -1.055081 0.250589 7 7 0 -1.845290 2.724891 -0.422801 8 7 0 -3.653263 3.571431 0.626034 9 7 0 8.627944 0.999006 -1.668099 10 6 0 -1.513029 -0.224060 -0.137160 11 6 0 -0.879501 -1.583705 0.285875 12 6 0 -1.361793 0.816093 1.000592 13 6 0 -2.998512 -0.432736 -0.467575 14 6 0 -0.817888 -2.562562 -0.891173 15 6 0 0.487908 -1.412389 0.896649 16 6 0 -3.943214 -0.798718 0.489564 17 6 0 -3.470730 -0.253386 -1.767724 18 6 0 2.656783 -0.986617 1.076205 19 6 0 -5.286716 -0.979874 0.211881 20 6 0 -4.810246 -0.424945 -2.099534 21 6 0 -3.197518 2.528920 1.301341 22 6 0 2.414575 -1.304176 2.384064 23 6 0 -5.696301 -0.785240 -1.097862 24 6 0 3.951399 -0.574433 0.500172 25 6 0 -2.795514 3.643937 -0.420700 26 6 0 5.149806 -0.724888 1.208820 27 6 0 3.986522 -0.017578 -0.783986 28 6 0 6.354439 -0.319902 0.656950 29 6 0 5.185948 0.388892 -1.347068 30 6 0 6.375609 0.240342 -0.625638 31 6 0 7.621252 0.659700 -1.202544 32 1 0 -1.532486 -2.000840 1.057482 33 1 0 -0.306867 1.078886 1.099849 34 1 0 -1.726908 0.428196 1.950452 35 1 0 -0.157117 -2.177671 -1.668607 36 1 0 -1.813186 -2.713658 -1.315769 37 1 0 -0.436476 -3.528710 -0.552594 38 1 0 -1.008373 1.180245 -1.368689 39 1 0 -2.756859 0.021752 -2.534256 40 1 0 -5.984099 -1.260597 0.990660 41 1 0 -5.164510 -0.283310 -3.113215 42 1 0 -3.605958 2.119115 2.213685 43 1 0 3.099183 -1.311023 3.219140 44 1 0 -2.864375 4.390468 -1.198601 45 1 0 5.151016 -1.173011 2.196236 46 1 0 3.059608 0.094057 -1.333862 47 1 0 7.278061 -0.441080 1.211267 48 1 0 5.205139 0.821786 -2.340776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447079 0.000000 3 F 8.751840 4.676601 0.000000 4 O 4.602028 4.266568 6.291968 0.000000 5 N 5.072400 3.497864 6.084809 2.958296 0.000000 6 N 2.560201 5.325993 8.704464 3.095217 4.806150 7 N 5.961602 4.635470 6.401117 2.826703 1.353329 8 N 7.156756 4.700244 5.976128 4.774608 2.188342 9 N 9.349085 12.808717 15.744651 9.482296 11.046528 10 C 3.851482 2.892722 5.669318 1.406182 2.467424 11 C 2.835114 3.113076 6.371222 2.391856 3.829769 12 C 3.662317 2.937448 6.370065 2.406595 1.449334 13 C 5.013324 2.370245 4.133392 2.419359 2.855175 14 C 3.921583 4.126935 6.400774 2.820490 5.019161 15 C 1.745602 4.153148 7.837113 3.015597 4.309854 16 C 5.232681 1.352736 3.588040 3.734035 3.365409 17 C 6.249063 3.613902 3.610314 2.745546 3.617922 18 C 2.534771 6.245369 9.960895 4.363453 5.650367 19 C 6.540185 2.333433 2.343548 4.864215 4.392528 20 C 7.397011 4.108330 2.353686 4.133335 4.590834 21 C 5.939794 3.563770 5.813978 4.190258 1.340830 22 C 1.715963 6.004411 10.143915 5.112455 5.863366 23 C 7.495028 3.587924 1.340626 4.989310 4.891361 24 C 3.982236 7.619197 11.113434 5.147756 6.598884 25 C 7.097416 5.177628 6.301230 4.034957 2.088925 26 C 4.707196 8.721724 12.420621 6.529537 7.780767 27 C 4.968479 8.016232 11.036014 4.832349 6.599753 28 C 6.081089 9.988965 13.518803 7.444098 8.784978 29 C 6.286962 9.376756 12.252572 6.003388 7.754154 30 C 6.760401 10.283990 13.443590 7.219254 8.774031 31 C 8.191659 11.676523 14.704050 8.447224 10.011550 32 H 2.776256 2.367983 6.076465 3.303957 4.076456 33 H 3.337232 3.902754 7.419956 2.566504 2.075225 34 H 3.340746 2.314408 6.389762 3.352057 2.059551 35 H 4.386972 4.975531 6.949689 2.530020 5.200090 36 H 4.788839 3.939967 5.470884 3.111022 5.151856 37 H 3.828920 4.642511 7.093879 3.847501 5.928563 38 H 5.213363 4.583203 6.353567 0.972417 2.490302 39 H 6.455410 4.491476 4.493675 2.327222 3.854524 40 H 6.946834 2.570650 2.607926 5.835831 5.080859 41 H 8.349694 5.191226 2.597194 4.752423 5.398376 42 H 5.817883 3.137377 5.825297 4.845614 2.128279 43 H 2.453022 6.812877 11.102325 6.152048 6.678616 44 H 8.044393 6.180039 6.756047 4.636188 3.129739 45 H 4.441317 8.713349 12.665436 7.041081 8.074503 46 H 4.896152 7.381597 10.106997 3.877516 5.882116 47 H 6.782588 10.856082 14.515833 8.491314 9.721764 48 H 7.107831 9.839715 12.362692 6.142994 8.014954 6 7 8 9 10 6 N 0.000000 7 N 5.128196 0.000000 8 N 6.975928 2.255094 0.000000 9 N 7.611704 10.687286 12.755723 0.000000 10 C 3.201412 2.981325 4.423665 10.328553 0.000000 11 C 2.490732 4.472020 5.863862 10.043900 1.558509 12 C 3.544996 2.429676 3.603195 10.341674 1.548958 13 C 4.650865 3.361925 4.202146 11.775637 1.536027 14 C 3.033657 5.406671 6.925831 10.124828 2.553498 15 C 1.296962 4.929690 6.485444 8.868650 2.546495 16 C 5.508607 4.201133 4.381883 12.881046 2.574649 17 C 5.474171 3.649796 4.515819 12.163730 2.547977 18 C 1.379111 6.024199 7.797123 6.865032 4.409204 19 C 6.841471 5.096227 4.853254 14.179848 3.864428 20 C 6.813717 4.639383 4.973767 13.520308 3.842253 21 C 6.043862 2.199907 1.323092 12.288196 3.533508 22 C 2.313861 6.500640 7.980029 7.767279 4.790543 23 C 7.379795 5.254238 5.111399 14.446201 4.328699 24 C 2.457585 6.733426 8.662269 5.389544 5.512616 25 C 6.438299 1.321959 1.355227 11.791822 4.084919 26 C 3.735691 7.968345 9.812849 4.831762 6.815854 27 C 2.839505 6.454582 8.557772 4.833001 5.541307 28 C 4.873151 8.813182 10.737668 3.509159 7.908024 29 C 4.222194 7.466556 9.599652 3.510362 6.834901 30 C 5.068685 8.590536 10.641481 2.595248 7.917379 31 C 6.469992 9.720516 11.787135 1.159870 9.238570 32 H 3.327667 4.962018 5.977796 10.939023 2.141144 33 H 2.956138 2.719290 4.199481 9.354078 2.163952 34 H 3.981900 3.304716 3.917250 10.983747 2.197568 35 H 2.805751 5.332642 7.109190 9.341765 2.828502 36 H 4.067415 5.511465 6.830727 11.087164 2.770797 37 H 3.275189 6.411641 7.883456 10.193542 3.500324 38 H 3.766390 1.995261 4.085600 9.642672 1.934790 39 H 5.244086 3.549108 4.836444 11.459450 2.711753 40 H 7.577360 5.917071 5.377197 15.022870 4.726188 41 H 7.553298 5.225402 5.578967 13.927114 4.711021 42 H 6.368425 3.227688 2.152230 12.883760 3.923938 43 H 3.356289 7.348479 8.726860 7.732305 5.806785 44 H 7.160883 2.101082 2.149991 11.991490 4.924089 45 H 4.091003 8.426226 10.123763 5.633806 7.124237 46 H 2.469242 5.639977 7.809991 5.651285 4.737331 47 H 5.836276 9.794339 11.659184 3.490957 8.896551 48 H 4.854577 7.550430 9.738264 3.492778 7.147272 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528623 0.000000 14 C 1.532123 3.910232 3.077452 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169232 3.087475 1.393743 3.845159 4.491899 17 C 3.563914 3.640738 1.394828 3.624667 4.910498 18 C 3.672389 4.405046 5.888327 4.292728 2.217552 19 C 4.449003 4.387777 2.448857 4.867448 5.831146 20 C 4.741693 4.800290 2.438388 4.687053 6.166247 21 C 4.828877 2.528658 3.455441 6.032656 5.411105 22 C 3.915542 4.546481 6.180029 4.770695 2.436423 23 C 5.074824 5.075011 2.792774 5.196202 6.528081 24 C 4.939853 5.514888 7.018395 5.351131 3.585405 25 C 5.612361 3.474525 4.081994 6.530925 6.171118 26 C 6.159703 6.694692 8.324105 6.587897 4.722647 27 C 5.222599 5.699491 7.004511 5.437903 4.124358 28 C 7.352876 7.806972 9.420986 7.672580 5.972199 29 C 6.583867 6.968996 8.272482 6.705592 5.509124 30 C 7.536221 7.927389 9.399583 7.724842 6.301896 31 C 8.916898 9.250587 10.701074 9.038751 7.719117 32 H 1.093512 2.822674 2.633245 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181562 2.622863 34 H 2.745297 1.089040 2.864443 4.224427 3.066539 35 H 2.166711 4.187898 3.544122 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705944 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715579 3.777951 3.753980 39 H 3.749014 3.882311 2.129819 3.624640 4.935219 40 H 5.163143 5.067392 3.424257 5.650323 6.474470 41 H 5.621934 5.709006 3.422468 5.387540 7.021657 42 H 4.986070 2.864566 3.751012 6.271489 5.564696 43 H 4.950589 5.417277 7.179494 5.814161 3.496140 44 H 6.467931 4.457618 4.880132 7.254464 7.021468 45 H 6.339187 6.913956 8.605736 6.862271 4.846731 46 H 4.577664 5.051712 6.142376 4.721078 3.722660 47 H 8.289015 8.733381 10.412806 8.629330 6.866484 48 H 7.050428 7.368132 8.507796 7.059180 6.142046 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794996 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133715 2.424378 0.000000 21 C 3.505455 4.151509 6.832461 4.226501 4.784575 22 C 6.653278 7.278620 1.367481 8.008336 8.548318 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897806 7.767523 1.475717 9.251501 9.140418 25 C 4.677925 4.178459 7.308235 5.290168 4.840809 26 C 9.121721 9.132128 2.510229 10.487130 10.499420 27 C 8.069252 7.525553 2.483456 9.376072 8.903918 28 C 10.310138 10.120148 3.780601 11.668339 11.500410 29 C 9.387504 8.690658 3.763104 10.676167 10.057456 30 C 10.430793 9.924642 4.269820 11.755858 11.302139 31 C 11.778247 11.143842 5.705174 13.088333 12.510924 32 H 2.753042 3.846059 4.310334 3.981414 4.816005 33 H 4.137737 4.473025 3.612490 5.461308 5.725207 34 H 2.924299 4.162968 4.688577 4.204465 5.161125 35 H 4.570968 3.833109 4.107388 5.593187 4.990927 36 H 3.385742 3.000776 5.355822 4.171946 3.851606 37 H 4.564664 4.627201 4.322438 5.532252 5.581778 38 H 3.997836 2.877104 4.909803 5.046636 4.191063 39 H 3.350238 1.082997 6.584812 3.865838 2.145908 40 H 2.151660 3.865253 8.645648 1.082425 3.409625 41 H 3.838909 2.163361 8.900478 3.399471 1.083103 42 H 3.405890 4.636665 7.082468 4.054121 5.150379 43 H 7.570232 8.315718 2.212042 8.914964 9.572487 44 H 5.562503 4.717726 8.035606 6.057869 5.271271 45 H 9.260554 9.533792 2.740513 10.626440 10.873821 46 H 7.291190 6.553950 2.671806 8.555921 7.924028 47 H 11.250146 11.155542 4.655327 12.615970 12.533509 48 H 9.712324 8.760998 4.630356 10.947195 10.095568 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 4.794136 8.841912 0.000000 24 C 7.834519 2.538385 9.781425 0.000000 25 C 2.090525 7.713336 5.337670 8.010212 0.000000 26 C 8.959556 3.032863 11.088844 1.400356 9.212496 27 C 7.902131 3.763362 9.718276 1.400137 7.715873 28 C 9.988539 4.412963 12.186724 2.421563 10.029705 29 C 9.048551 4.946547 10.948243 2.421653 8.669326 30 C 10.029736 5.208995 12.124596 2.794298 9.784476 31 C 11.260960 6.620427 13.396121 4.229675 10.863976 32 H 4.832238 4.221902 4.843609 5.693701 5.970241 33 H 3.240225 3.838546 6.111539 4.607158 3.883931 34 H 2.645199 4.510101 5.149827 5.945734 4.135851 35 H 6.341658 4.878600 5.739963 4.914660 6.512260 36 H 6.020819 5.792182 4.341068 6.411269 6.495009 37 H 6.910521 4.658434 5.957324 5.393470 7.551777 38 H 3.706796 5.654386 5.090496 5.583089 3.187842 39 H 4.603463 7.258904 3.369686 7.386739 4.193905 40 H 4.714021 8.513589 2.161184 9.971235 6.017762 41 H 5.591600 9.418321 2.143918 9.810256 5.318369 42 H 1.080340 6.927826 4.875567 8.203961 3.149902 43 H 7.620470 1.079855 9.811906 2.943064 8.517483 44 H 3.134654 8.551711 5.900670 8.601793 1.080361 45 H 9.176228 2.746014 11.343092 2.161945 9.653947 46 H 7.212800 4.024189 8.803113 2.146125 6.907820 47 H 10.888837 5.076799 13.182739 3.404426 10.992161 48 H 9.315791 5.884817 11.089129 3.404743 8.698372 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804703 6.146852 8.074005 7.525293 8.390099 33 H 5.748109 4.815004 6.820980 6.052645 6.952406 34 H 7.012048 6.349736 8.218331 7.659161 8.504253 35 H 6.209154 4.755870 7.159600 5.936242 7.043513 36 H 7.668899 6.417807 8.736806 7.656022 8.732626 37 H 6.493885 5.651947 7.607626 6.898583 7.785602 38 H 6.942352 5.169685 7.782330 6.244703 7.480558 39 H 8.779718 6.966935 9.660035 8.039427 9.332340 40 H 11.148920 10.203321 12.378844 11.530643 12.554984 41 H 11.191965 9.446550 12.120300 10.521554 11.816793 42 H 9.260751 8.437846 10.372162 9.642108 10.546243 43 H 2.930869 4.299464 4.259557 5.300429 5.284318 44 H 9.807631 8.157056 10.517470 8.991237 10.145400 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266305 3.314914 0.000000 34 H 9.868286 2.595268 1.778606 0.000000 35 H 8.292823 3.058508 4.276908 4.727830 0.000000 36 H 10.020030 2.493837 4.742110 4.532868 1.776047 37 H 9.104516 2.475473 4.896664 4.856702 1.774496 38 H 8.646908 4.034886 2.568280 3.478299 3.477095 39 H 10.482635 4.300064 4.508516 4.619372 3.513612 40 H 13.914139 4.513234 6.141341 4.679412 6.470429 41 H 12.962085 5.791046 6.572837 6.161499 5.545221 42 H 11.825852 4.755011 3.634104 2.541521 6.740109 43 H 6.624511 5.157614 4.669501 5.284469 5.936720 44 H 11.129556 6.907435 4.773918 5.187481 7.119732 45 H 4.583950 6.830173 6.005130 7.066125 6.642487 46 H 4.598456 5.585199 4.269191 5.814559 3.952229 47 H 2.675066 8.948868 7.736527 9.076977 8.160349 48 H 2.675714 8.056734 6.502785 8.162280 6.180804 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976557 4.813246 0.000000 39 H 3.139698 4.681554 2.399553 0.000000 40 H 4.982722 6.188868 6.023461 4.948185 0.000000 41 H 4.513179 6.280423 4.739076 2.495003 4.297512 42 H 6.247141 7.042432 4.523530 5.259548 4.309733 43 H 6.831117 5.625389 6.642786 8.316916 9.352790 44 H 7.182432 8.308153 3.712034 4.569596 6.816163 45 H 7.950339 6.657737 7.495637 9.291905 11.200530 46 H 5.623852 5.094843 4.210640 5.939483 9.435419 47 H 9.705735 8.494631 8.828922 10.721137 13.289288 48 H 7.925080 7.345219 6.299300 8.004430 11.858914 41 42 43 44 45 41 H 0.000000 42 H 6.047858 0.000000 43 H 10.461527 7.598402 0.000000 44 H 5.549825 4.165655 9.358817 0.000000 45 H 11.635803 9.355373 2.296824 10.330717 0.000000 46 H 8.422863 7.817655 4.765044 7.319222 4.294303 47 H 13.173595 11.225922 4.717136 11.490010 2.455648 48 H 10.456937 10.003080 6.316375 8.897028 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4195565634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3774235467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-64571.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 -0.000000 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 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000468 -0.000003000 -0.000001951 2 9 0.000000295 -0.000001953 -0.000000371 3 9 -0.000000184 0.000001652 0.000000254 4 8 -0.000000342 0.000001375 0.000000501 5 7 0.000000159 -0.000000896 0.000002765 6 7 0.000000060 -0.000000303 -0.000001425 7 7 -0.000000030 0.000000480 0.000003541 8 7 0.000000230 -0.000000696 0.000004875 9 7 -0.000000298 0.000001744 -0.000000240 10 6 -0.000000011 0.000000177 0.000000077 11 6 0.000000039 -0.000000304 -0.000001607 12 6 0.000000224 -0.000001079 0.000001346 13 6 -0.000000015 0.000000420 0.000000086 14 6 -0.000000207 0.000001033 -0.000002687 15 6 0.000000140 -0.000001043 -0.000001562 16 6 0.000000036 -0.000000642 -0.000000138 17 6 -0.000000290 0.000002174 0.000000496 18 6 0.000000191 -0.000001299 -0.000001435 19 6 0.000000099 -0.000000146 -0.000000022 20 6 -0.000000363 0.000002405 0.000000459 21 6 0.000000274 -0.000001353 0.000003572 22 6 0.000000415 -0.000002854 -0.000001866 23 6 -0.000000297 0.000001352 0.000000134 24 6 0.000000092 -0.000000676 -0.000001235 25 6 -0.000000089 0.000000491 0.000004732 26 6 0.000000173 -0.000001480 -0.000001613 27 6 -0.000000140 0.000000792 -0.000000623 28 6 0.000000094 -0.000000886 -0.000001313 29 6 -0.000000280 0.000001425 -0.000000407 30 6 -0.000000112 0.000000601 -0.000000735 31 6 -0.000000099 0.000001264 -0.000000534 32 1 0.000000146 -0.000001199 -0.000001904 33 1 0.000000232 -0.000001316 0.000001408 34 1 0.000000312 -0.000002174 0.000000895 35 1 -0.000000313 0.000001898 -0.000002378 36 1 -0.000000270 0.000001502 -0.000002693 37 1 -0.000000138 0.000000615 -0.000003864 38 1 -0.000000155 0.000001541 0.000001697 39 1 -0.000000467 0.000002854 0.000000573 40 1 0.000000149 -0.000001067 -0.000000297 41 1 -0.000000538 0.000003594 0.000000676 42 1 0.000000455 -0.000002524 0.000003154 43 1 0.000000547 -0.000003771 -0.000001952 44 1 -0.000000157 0.000001366 0.000005624 45 1 0.000000363 -0.000002590 -0.000002124 46 1 -0.000000229 0.000001434 -0.000000343 47 1 0.000000223 -0.000001500 -0.000001656 48 1 -0.000000390 0.000002561 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 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= -1.36D-12 DEPred=-1.99D-11 R= 6.85D-02 Trust test= 6.85D-02 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.87084957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 0.00000 -0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 -0.00000 0.00000 -0.00000 -0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 0.00000 0.00000 0.00000 0.00000 2.92711 R18 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 0.00000 0.00000 0.00000 0.00000 2.63379 R25 2.63584 0.00000 0.00000 -0.00000 -0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 -0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 0.00000 0.00000 2.04549 R36 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64629 -0.00000 0.00000 0.00000 0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R43 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R44 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R45 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R47 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R48 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R50 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 -0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 0.00000 0.00000 0.00000 0.00000 1.92561 A19 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A20 1.87459 -0.00000 0.00000 -0.00000 -0.00000 1.87459 A21 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A23 1.87820 -0.00000 0.00000 -0.00000 -0.00000 1.87819 A24 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A25 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A26 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 0.00000 0.00000 0.00000 0.00000 2.14535 A28 2.10650 -0.00000 0.00000 -0.00000 -0.00000 2.10650 A29 2.03132 -0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 -0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 0.00000 0.00000 0.00000 0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A35 1.89249 -0.00000 0.00000 0.00000 0.00000 1.89249 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A38 2.18376 0.00000 0.00000 0.00000 0.00000 2.18376 A39 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A40 2.04216 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0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.049636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707116 2.595521 2 9 0 -3.549906 -0.986244 1.770202 3 9 0 -6.992730 -0.953913 -1.394686 4 8 0 -0.814902 0.232485 -1.269215 5 7 0 -2.113608 2.018083 0.699675 6 7 0 1.554233 -1.055083 0.250581 7 7 0 -1.845307 2.724890 -0.422795 8 7 0 -3.653260 3.571433 0.626072 9 7 0 8.627951 0.999004 -1.668089 10 6 0 -1.513030 -0.224056 -0.137166 11 6 0 -0.879501 -1.583703 0.285860 12 6 0 -1.361788 0.816092 1.000591 13 6 0 -2.998513 -0.432732 -0.467577 14 6 0 -0.817887 -2.562552 -0.891196 15 6 0 0.487907 -1.412392 0.896637 16 6 0 -3.943215 -0.798711 0.489564 17 6 0 -3.470733 -0.253385 -1.767726 18 6 0 2.656782 -0.986623 1.076199 19 6 0 -5.286717 -0.979867 0.211884 20 6 0 -4.810250 -0.424946 -2.099534 21 6 0 -3.197505 2.528921 1.301370 22 6 0 2.414571 -1.304190 2.384056 23 6 0 -5.696304 -0.785236 -1.097859 24 6 0 3.951400 -0.574438 0.500171 25 6 0 -2.795530 3.643937 -0.420677 26 6 0 5.149798 -0.724835 1.208846 27 6 0 3.986534 -0.017639 -0.784012 28 6 0 6.354432 -0.319849 0.656978 29 6 0 5.185961 0.388831 -1.347091 30 6 0 6.375613 0.240338 -0.625634 31 6 0 7.621257 0.659697 -1.202537 32 1 0 -1.532487 -2.000845 1.057462 33 1 0 -0.306862 1.078885 1.099842 34 1 0 -1.726897 0.428191 1.950451 35 1 0 -0.157115 -2.177653 -1.668627 36 1 0 -1.813184 -2.713645 -1.315795 37 1 0 -0.436474 -3.528702 -0.552624 38 1 0 -1.008383 1.180254 -1.368691 39 1 0 -2.756863 0.021749 -2.534261 40 1 0 -5.984099 -1.260586 0.990664 41 1 0 -5.164514 -0.283314 -3.113215 42 1 0 -3.605930 2.119116 2.213721 43 1 0 3.099177 -1.311045 3.219134 44 1 0 -2.864403 4.390468 -1.198578 45 1 0 5.151001 -1.172910 2.196283 46 1 0 3.059627 0.093953 -1.333909 47 1 0 7.278047 -0.440981 1.211318 48 1 0 5.205160 0.821681 -2.340818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751832 4.676601 0.000000 4 O 4.602031 4.266568 6.291967 0.000000 5 N 5.072398 3.497850 6.084812 2.958297 0.000000 6 N 2.560201 5.325995 8.704465 3.095224 4.806152 7 N 5.961607 4.635450 6.401103 2.826702 1.353329 8 N 7.156749 4.700227 5.976143 4.774616 2.188342 9 N 9.349086 12.808717 15.744659 9.482305 11.046534 10 C 3.851481 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113084 6.371219 2.391855 3.829769 12 C 3.662315 2.937443 6.370069 2.406595 1.449334 13 C 5.013319 2.370245 4.133392 2.419359 2.855175 14 C 3.921585 4.126949 6.400774 2.820486 5.019161 15 C 1.745602 4.153150 7.837110 3.015601 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365402 17 C 6.249058 3.613902 3.610313 2.745546 3.617930 18 C 2.534771 6.245368 9.960895 4.363460 5.650368 19 C 6.540179 2.333433 2.343548 4.864215 4.392523 20 C 7.397004 4.108330 2.353686 4.133334 4.590842 21 C 5.939784 3.563758 5.813999 4.190266 1.340830 22 C 1.715963 6.004406 10.143910 5.112461 5.863365 23 C 7.495021 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619196 11.113436 5.147765 6.598886 25 C 7.097417 5.177607 6.301223 4.034961 2.088925 26 C 4.707195 8.721714 12.420621 6.529540 7.780741 27 C 4.968482 8.016241 11.036021 4.832367 6.599790 28 C 6.081088 9.988956 13.518805 7.444101 8.784956 29 C 6.286964 9.376764 12.252581 6.003404 7.754187 30 C 6.760402 10.283990 13.443596 7.219263 8.774036 31 C 8.191660 11.676523 14.704057 8.447232 10.011555 32 H 2.776256 2.367993 6.076459 3.303955 4.076457 33 H 3.337236 3.902752 7.419958 2.566502 2.075225 34 H 3.340736 2.314406 6.389770 3.352057 2.059550 35 H 4.386974 4.975543 6.949692 2.530016 5.200088 36 H 4.788840 3.939986 5.470885 3.111016 5.151856 37 H 3.828923 4.642528 7.093877 3.847498 5.928563 38 H 5.213368 4.583197 6.353562 0.972417 2.490305 39 H 6.455406 4.491477 4.493675 2.327223 3.854538 40 H 6.946828 2.570650 2.607926 5.835831 5.080851 41 H 8.349687 5.191227 2.597194 4.752422 5.398387 42 H 5.817865 3.137373 5.825335 4.845623 2.128278 43 H 2.453021 6.812871 11.102318 6.152055 6.678616 44 H 8.044397 6.180015 6.756030 4.636191 3.129739 45 H 4.441314 8.713333 12.665434 7.041080 8.074455 46 H 4.896157 7.381616 10.107007 3.877544 5.882185 47 H 6.782586 10.856068 14.515834 8.491314 9.721726 48 H 7.107835 9.839728 12.362703 6.143015 8.015008 6 7 8 9 10 6 N 0.000000 7 N 5.128206 0.000000 8 N 6.975932 2.255094 0.000000 9 N 7.611704 10.687309 12.755732 0.000000 10 C 3.201415 2.981320 4.423669 10.328557 0.000000 11 C 2.490732 4.472018 5.863865 10.043900 1.558509 12 C 3.544995 2.429676 3.603195 10.341672 1.548958 13 C 4.650867 3.361914 4.202154 11.775642 1.536026 14 C 3.033656 5.406665 6.925837 10.124825 2.553497 15 C 1.296962 4.929695 6.485444 8.868650 2.546496 16 C 5.508609 4.201116 4.381880 12.881050 2.574649 17 C 5.474173 3.649790 4.515841 12.163739 2.547977 18 C 1.379111 6.024211 7.797123 6.865033 4.409206 19 C 6.841473 5.096208 4.853253 14.179852 3.864427 20 C 6.813718 4.639375 4.973791 13.520318 3.842252 21 C 6.043861 2.199906 1.323091 12.288195 3.533514 22 C 2.313861 6.500651 7.980024 7.767281 4.790543 23 C 7.379796 5.254224 5.111413 14.446208 4.328699 24 C 2.457585 6.733442 8.662271 5.389545 5.512618 25 C 6.438308 1.321959 1.355227 11.791845 4.084918 26 C 3.735695 7.968334 9.812817 4.831762 6.815849 27 C 2.839500 6.454635 8.557816 4.833001 5.541319 28 C 4.873154 8.813176 10.737640 3.509159 7.908021 29 C 4.222190 7.466607 9.599695 3.510362 6.834912 30 C 5.068685 8.590557 10.641487 2.595248 7.917383 31 C 6.469993 9.720538 11.787144 1.159870 9.238574 32 H 3.327667 4.962014 5.977797 10.939023 2.141144 33 H 2.956136 2.719296 4.199480 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983739 2.197569 35 H 2.805750 5.332637 7.109196 9.341762 2.828501 36 H 4.067414 5.511455 6.830734 11.087162 2.770796 37 H 3.275187 6.411636 7.883461 10.193536 3.500324 38 H 3.766400 1.995260 4.085608 9.642687 1.934789 39 H 5.244088 3.549111 4.836475 11.459462 2.711753 40 H 7.577362 5.917050 5.377188 15.022873 4.726188 41 H 7.553299 5.225398 5.579000 13.927125 4.711021 42 H 6.368418 3.227688 2.152230 12.883747 3.923947 43 H 3.356289 7.348493 8.726853 7.732309 5.806785 44 H 7.160896 2.101082 2.149991 11.991525 4.924087 45 H 4.091012 8.426194 10.123703 5.633805 7.124228 46 H 2.469231 5.640066 7.810073 5.651285 4.737353 47 H 5.836281 9.794318 11.659136 3.490957 8.896544 48 H 4.854571 7.550504 9.738336 3.492778 7.147288 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526383 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897985 3.869876 2.494857 0.000000 16 C 3.169235 3.087475 1.393743 3.845167 4.491899 17 C 3.563908 3.640743 1.394828 3.624658 4.910495 18 C 3.672389 4.405043 5.888328 4.292728 2.217553 19 C 4.449005 4.387778 2.448857 4.867455 5.831145 20 C 4.741688 4.800295 2.438388 4.687046 6.166244 21 C 4.828880 2.528658 3.455454 6.032663 5.411102 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075014 2.792775 5.196202 6.528078 24 C 4.939853 5.514885 7.018398 5.351130 3.585406 25 C 5.612360 3.474526 4.081989 6.530924 6.171122 26 C 6.159708 6.694668 8.324103 6.587916 4.722651 27 C 5.222593 5.699514 7.004521 5.437879 4.124355 28 C 7.352880 7.806951 9.420984 7.672595 5.972202 29 C 6.583863 6.969015 8.272492 6.705571 5.509122 30 C 7.536221 7.927388 9.399587 7.724840 6.301897 31 C 8.916898 9.250586 10.701079 9.038748 7.719117 32 H 1.093512 2.822677 2.633240 2.150218 2.110482 33 H 2.842510 1.091687 3.462193 4.181560 2.622864 34 H 2.745298 1.089039 2.864447 4.224428 3.066533 35 H 2.166711 4.187895 3.544124 1.090488 2.753590 36 H 2.171135 4.245991 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715575 3.777947 3.753986 39 H 3.749006 3.882317 2.129819 3.624625 4.935216 40 H 5.163146 5.067391 3.424257 5.650333 6.474470 41 H 5.621927 5.709012 3.422468 5.387529 7.021653 42 H 4.986074 2.864565 3.751032 6.271500 5.564689 43 H 4.950588 5.417274 7.179492 5.814161 3.496140 44 H 6.467929 4.457618 4.880123 7.254460 7.021474 45 H 6.339198 6.913916 8.605730 6.862306 4.846739 46 H 4.577654 5.051760 6.142393 4.721030 3.722654 47 H 8.289021 8.733349 10.412802 8.629355 6.866488 48 H 7.050420 7.368165 8.507811 7.059145 6.142042 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505460 4.151534 6.832455 4.226509 4.784603 22 C 6.653274 7.278619 1.367481 8.008331 8.548315 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677910 4.178464 7.308245 5.290152 4.840813 26 C 9.121716 9.132130 2.510230 10.487126 10.499422 27 C 8.069261 7.525563 2.483456 9.376080 8.903926 28 C 10.310134 10.120152 3.780601 11.668337 11.500414 29 C 9.387513 8.690668 3.763104 10.676175 10.057466 30 C 10.430795 9.924649 4.269821 11.755861 11.302146 31 C 11.778250 11.143851 5.705175 13.088337 12.510932 32 H 2.753042 3.846050 4.310334 3.981412 4.815996 33 H 4.137738 4.473028 3.612488 5.461309 5.725209 34 H 2.924303 4.162974 4.688566 4.204470 5.161133 35 H 4.570976 3.833104 4.107389 5.593195 4.990924 36 H 3.385753 3.000765 5.355822 4.171957 3.851597 37 H 4.564673 4.627191 4.322438 5.532259 5.581769 38 H 3.997831 2.877102 4.909814 5.046630 4.191060 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405906 4.636698 7.082453 4.054145 5.150418 43 H 7.570226 8.315716 2.212043 8.914957 9.572483 44 H 5.562484 4.717725 8.035621 6.057846 5.271266 45 H 9.260544 9.533792 2.740514 10.626433 10.873823 46 H 7.291207 6.553964 2.671806 8.555935 7.924039 47 H 11.250138 11.155544 4.655327 12.615964 12.533511 48 H 9.712337 8.761011 4.630357 10.947207 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881886 0.000000 23 C 4.794156 8.841908 0.000000 24 C 7.834514 2.538386 9.781427 0.000000 25 C 2.090525 7.713342 5.337663 8.010226 0.000000 26 C 8.959518 3.032859 11.088844 1.400356 9.212478 27 C 7.902165 3.763367 9.718284 1.400137 7.715928 28 C 9.988505 4.412961 12.186725 2.421563 10.029693 29 C 9.048582 4.946552 10.948252 2.421653 8.669380 30 C 10.029734 5.208997 12.124602 2.794299 9.784496 31 C 11.260958 6.620429 13.396127 4.229676 10.863998 32 H 4.832242 4.221901 4.843602 5.693701 5.970238 33 H 3.240222 3.838548 6.111541 4.607155 3.883934 34 H 2.645197 4.510090 5.149835 5.945724 4.135850 35 H 6.341663 4.878601 5.739966 4.914659 6.512260 36 H 6.020830 5.792182 4.341068 6.411268 6.495005 37 H 6.910527 4.658434 5.957322 5.393468 7.551775 38 H 3.706803 5.654395 5.090491 5.583102 3.187846 39 H 4.603492 7.258904 3.369686 7.386745 4.193922 40 H 4.714023 8.513584 2.161183 9.971235 6.017741 41 H 5.591633 9.418318 2.143918 9.810260 5.318379 42 H 1.080340 6.927805 4.875602 8.203946 3.149902 43 H 7.620457 1.079855 9.811901 2.943066 8.517491 44 H 3.134654 8.551723 5.900654 8.601814 1.080361 45 H 9.176164 2.746005 11.343090 2.161946 9.653904 46 H 7.212868 4.024197 8.803125 2.146125 6.907912 47 H 10.888784 5.076794 13.182738 3.404427 10.992130 48 H 9.315847 5.884823 11.089141 3.404744 8.698455 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804708 6.146847 8.074009 7.525289 8.390099 33 H 5.748080 4.815030 6.820954 6.052665 6.952402 34 H 7.012016 6.349751 8.218303 7.659173 8.504244 35 H 6.209175 4.755842 7.159617 5.936218 7.043511 36 H 7.668917 6.417785 8.736820 7.656001 8.732624 37 H 6.493911 5.651912 7.607646 6.898552 7.785597 38 H 6.942352 5.169718 7.782331 6.244735 7.480573 39 H 8.779722 6.966945 9.660041 8.039439 9.332350 40 H 11.148915 10.203329 12.378840 11.530651 12.554986 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260702 8.437869 10.372117 9.642127 10.546229 43 H 2.930861 4.299474 4.259553 5.300439 5.284322 44 H 9.807621 8.157120 10.517466 8.991302 10.145430 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147096 3.872288 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266301 3.314920 0.000000 34 H 9.868278 2.595272 1.778606 0.000000 35 H 8.292821 3.058508 4.276902 4.727828 0.000000 36 H 10.020027 2.493837 4.742109 4.532873 1.776047 37 H 9.104511 2.475474 4.896663 4.856704 1.774496 38 H 8.646923 4.034885 2.568280 3.478299 3.477090 39 H 10.482645 4.300053 4.508520 4.619380 3.513600 40 H 13.914142 4.513236 6.141342 4.679416 6.470439 41 H 12.962096 5.791035 6.572841 6.161508 5.545214 42 H 11.825839 4.755017 3.634097 2.541517 6.740117 43 H 6.624516 5.157612 4.669504 5.284457 5.936721 44 H 11.129589 6.907431 4.773922 5.187480 7.119731 45 H 4.583949 6.830183 6.005084 7.066076 6.642525 46 H 4.598456 5.585190 4.269249 5.814598 3.952171 47 H 2.675067 8.948875 7.736489 9.076937 8.160376 48 H 2.675714 8.056727 6.502821 8.162306 6.180764 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976550 4.813243 0.000000 39 H 3.139677 4.681537 2.399556 0.000000 40 H 4.982737 6.188880 6.023455 4.948185 0.000000 41 H 4.513164 6.280409 4.739074 2.495002 4.297512 42 H 6.247159 7.042441 4.523537 5.259581 4.309750 43 H 6.831117 5.625389 6.642797 8.316917 9.352783 44 H 7.182424 8.308149 3.712038 4.569608 6.816135 45 H 7.950372 6.657787 7.495627 9.291909 11.200521 46 H 5.623808 5.094778 4.210696 5.939496 9.435433 47 H 9.705760 8.494666 8.828916 10.721142 13.289280 48 H 7.925046 7.345169 6.299343 8.004444 11.858927 41 42 43 44 45 41 H 0.000000 42 H 6.047901 0.000000 43 H 10.461524 7.598377 0.000000 44 H 5.549827 4.165655 9.358831 0.000000 45 H 11.635807 9.355298 2.296799 10.330681 0.000000 46 H 8.422871 7.817712 4.765059 7.319323 4.294303 47 H 13.173601 11.225857 4.717127 11.489987 2.455646 48 H 10.456948 10.003124 6.316388 8.897124 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627753 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192403526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3771073604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3611 233. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000002995 -0.000002000 2 9 0.000000310 -0.000002009 -0.000000419 3 9 -0.000000301 0.000001682 0.000000236 4 8 -0.000000240 0.000001457 0.000000435 5 7 0.000000174 -0.000000752 0.000002781 6 7 0.000000023 -0.000000307 -0.000001312 7 7 -0.000000052 0.000000499 0.000003514 8 7 0.000000146 -0.000000687 0.000004761 9 7 -0.000000276 0.000001744 -0.000000273 10 6 -0.000000001 0.000000149 0.000000165 11 6 0.000000048 -0.000000336 -0.000001433 12 6 0.000000174 -0.000001161 0.000001206 13 6 -0.000000125 0.000000552 0.000000155 14 6 -0.000000176 0.000000984 -0.000002688 15 6 0.000000138 -0.000001133 -0.000001643 16 6 0.000000105 -0.000000458 -0.000000091 17 6 -0.000000326 0.000002022 0.000000394 18 6 0.000000167 -0.000001291 -0.000001531 19 6 -0.000000030 -0.000000208 -0.000000140 20 6 -0.000000375 0.000002453 0.000000466 21 6 0.000000282 -0.000001514 0.000003565 22 6 0.000000405 -0.000002778 -0.000001804 23 6 -0.000000126 0.000001267 0.000000256 24 6 0.000000076 -0.000000660 -0.000001275 25 6 -0.000000002 0.000000494 0.000004814 26 6 0.000000223 -0.000001421 -0.000001627 27 6 -0.000000112 0.000000761 -0.000000629 28 6 0.000000133 -0.000000888 -0.000001396 29 6 -0.000000250 0.000001444 -0.000000337 30 6 -0.000000129 0.000000566 -0.000000707 31 6 -0.000000165 0.000001260 -0.000000489 32 1 0.000000207 -0.000001247 -0.000001912 33 1 0.000000216 -0.000001298 0.000001404 34 1 0.000000350 -0.000002259 0.000000884 35 1 -0.000000326 0.000001871 -0.000002344 36 1 -0.000000264 0.000001504 -0.000002675 37 1 -0.000000148 0.000000607 -0.000003855 38 1 -0.000000192 0.000001593 0.000001613 39 1 -0.000000405 0.000002941 0.000000639 40 1 0.000000170 -0.000001071 -0.000000277 41 1 -0.000000548 0.000003609 0.000000690 42 1 0.000000407 -0.000002501 0.000003192 43 1 0.000000555 -0.000003754 -0.000001927 44 1 -0.000000128 0.000001387 0.000005640 45 1 0.000000390 -0.000002648 -0.000002159 46 1 -0.000000216 0.000001484 -0.000000302 47 1 0.000000211 -0.000001550 -0.000001702 48 1 -0.000000391 0.000002600 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.64D-11 DEPred=-2.05D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.84465777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.672236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.707108 2.595527 2 9 0 -3.549905 -0.986246 1.770204 3 9 0 -6.992729 -0.953921 -1.394684 4 8 0 -0.814902 0.232480 -1.269215 5 7 0 -2.113610 2.018086 0.699665 6 7 0 1.554233 -1.055079 0.250585 7 7 0 -1.845300 2.724891 -0.422803 8 7 0 -3.653263 3.571433 0.626047 9 7 0 8.627951 0.999003 -1.668090 10 6 0 -1.513030 -0.224057 -0.137164 11 6 0 -0.879501 -1.583702 0.285868 12 6 0 -1.361791 0.816095 1.000589 13 6 0 -2.998513 -0.432735 -0.467575 14 6 0 -0.817887 -2.562556 -0.891183 15 6 0 0.487908 -1.412388 0.896643 16 6 0 -3.943214 -0.798714 0.489566 17 6 0 -3.470733 -0.253388 -1.767724 18 6 0 2.656783 -0.986619 1.076202 19 6 0 -5.286717 -0.979872 0.211886 20 6 0 -4.810250 -0.424951 -2.099532 21 6 0 -3.197513 2.528923 1.301351 22 6 0 2.414574 -1.304182 2.384060 23 6 0 -5.696303 -0.785243 -1.097857 24 6 0 3.951400 -0.574435 0.500172 25 6 0 -2.795524 3.643938 -0.420694 26 6 0 5.149804 -0.724876 1.208828 27 6 0 3.986528 -0.017594 -0.783993 28 6 0 6.354438 -0.319890 0.656960 29 6 0 5.185954 0.388876 -1.347072 30 6 0 6.375613 0.240339 -0.625634 31 6 0 7.621257 0.659698 -1.202537 32 1 0 -1.532486 -2.000841 1.057473 33 1 0 -0.306865 1.078889 1.099843 34 1 0 -1.726903 0.428197 1.950449 35 1 0 -0.157115 -2.177662 -1.668616 36 1 0 -1.813184 -2.713651 -1.315780 37 1 0 -0.436475 -3.528705 -0.552606 38 1 0 -1.008380 1.180249 -1.368693 39 1 0 -2.756864 0.021748 -2.534258 40 1 0 -5.984098 -1.260593 0.990666 41 1 0 -5.164515 -0.283319 -3.113213 42 1 0 -3.605945 2.119119 2.213699 43 1 0 3.099181 -1.311034 3.219137 44 1 0 -2.864391 4.390467 -1.198596 45 1 0 5.151011 -1.172986 2.196249 46 1 0 3.059616 0.094030 -1.333875 47 1 0 7.278058 -0.441057 1.211284 48 1 0 5.205149 0.821759 -2.340785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751835 4.676601 0.000000 4 O 4.602032 4.266568 6.291967 0.000000 5 N 5.072402 3.497858 6.084812 2.958296 0.000000 6 N 2.560201 5.325993 8.704465 3.095222 4.806151 7 N 5.961607 4.635461 6.401113 2.826702 1.353329 8 N 7.156755 4.700236 5.976138 4.774612 2.188342 9 N 9.349085 12.808718 15.744660 9.482306 11.046534 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113080 6.371220 2.391856 3.829769 12 C 3.662319 2.937445 6.370067 2.406595 1.449333 13 C 5.013322 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126943 6.400774 2.820487 5.019161 15 C 1.745602 4.153148 7.837111 3.015601 4.309854 16 C 5.232678 1.352736 3.588040 3.734034 3.365406 17 C 6.249061 3.613902 3.610313 2.745545 3.617927 18 C 2.534771 6.245368 9.960895 4.363460 5.650370 19 C 6.540180 2.333433 2.343548 4.864215 4.392527 20 C 7.397007 4.108330 2.353686 4.133334 4.590839 21 C 5.939791 3.563764 5.813990 4.190261 1.340830 22 C 1.715963 6.004408 10.143912 5.112461 5.863369 23 C 7.495024 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619196 11.113436 5.147765 6.598887 25 C 7.097419 5.177618 6.301230 4.034959 2.088925 26 C 4.707195 8.721720 12.420622 6.529544 7.780762 27 C 4.968480 8.016235 11.036020 4.832360 6.599766 28 C 6.081088 9.988962 13.518806 7.444105 8.784975 29 C 6.286963 9.376759 12.252580 6.003399 7.754166 30 C 6.760401 10.283990 13.443596 7.219263 8.774036 31 C 8.191659 11.676523 14.704057 8.447233 10.011555 32 H 2.776256 2.367988 6.076461 3.303956 4.076457 33 H 3.337236 3.902752 7.419957 2.566504 2.075225 34 H 3.340744 2.314406 6.389765 3.352057 2.059550 35 H 4.386972 4.975538 6.949691 2.530018 5.200089 36 H 4.788839 3.939978 5.470884 3.111017 5.151856 37 H 3.828920 4.642520 7.093877 3.847500 5.928563 38 H 5.213367 4.583200 6.353566 0.972417 2.490303 39 H 6.455408 4.491476 4.493675 2.327221 3.854531 40 H 6.946830 2.570650 2.607926 5.835831 5.080856 41 H 8.349690 5.191227 2.597194 4.752422 5.398382 42 H 5.817876 3.137375 5.825317 4.845618 2.128279 43 H 2.453022 6.812873 11.102321 6.152055 6.678620 44 H 8.044398 6.180028 6.756043 4.636189 3.129739 45 H 4.441315 8.713342 12.665434 7.041087 8.074492 46 H 4.896154 7.381604 10.107005 3.877530 5.882137 47 H 6.782587 10.856077 14.515835 8.491321 9.721757 48 H 7.107833 9.839720 12.362702 6.143007 8.014972 6 7 8 9 10 6 N 0.000000 7 N 5.128201 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611705 10.687301 12.755731 0.000000 10 C 3.201414 2.981323 4.423667 10.328558 0.000000 11 C 2.490732 4.472020 5.863864 10.043901 1.558509 12 C 3.544995 2.429676 3.603195 10.341675 1.548958 13 C 4.650867 3.361920 4.202151 11.775643 1.536027 14 C 3.033657 5.406668 6.925834 10.124827 2.553498 15 C 1.296962 4.929693 6.485445 8.868650 2.546496 16 C 5.508608 4.201126 4.381882 12.881050 2.574649 17 C 5.474173 3.649794 4.515830 12.163739 2.547977 18 C 1.379111 6.024208 7.797125 6.865033 4.409207 19 C 6.841472 5.096219 4.853255 14.179852 3.864428 20 C 6.813718 4.639381 4.973780 13.520319 3.842252 21 C 6.043862 2.199906 1.323092 12.288198 3.533511 22 C 2.313861 6.500649 7.980030 7.767280 4.790544 23 C 7.379796 5.254233 5.111408 14.446209 4.328699 24 C 2.457585 6.733437 8.662273 5.389544 5.512619 25 C 6.438304 1.321959 1.355227 11.791838 4.084919 26 C 3.735692 7.968349 9.812843 4.831762 6.815855 27 C 2.839504 6.454603 8.557788 4.833001 5.541313 28 C 4.873152 8.813188 10.737664 3.509159 7.908026 29 C 4.222193 7.466578 9.599669 3.510362 6.834908 30 C 5.068685 8.590550 10.641487 2.595248 7.917383 31 C 6.469993 9.720531 11.787143 1.159870 9.238574 32 H 3.327667 4.962017 5.977798 10.939023 2.141144 33 H 2.956136 2.719294 4.199481 9.354077 2.163952 34 H 3.981896 3.304716 3.917248 10.983744 2.197568 35 H 2.805751 5.332640 7.109193 9.341765 2.828502 36 H 4.067415 5.511460 6.830730 11.087164 2.770796 37 H 3.275189 6.411639 7.883459 10.193539 3.500324 38 H 3.766395 1.995260 4.085604 9.642684 1.934789 39 H 5.244088 3.549110 4.836459 11.459462 2.711752 40 H 7.577361 5.917063 5.377194 15.022874 4.726188 41 H 7.553299 5.225402 5.578985 13.927126 4.711021 42 H 6.368421 3.227688 2.152230 12.883755 3.923942 43 H 3.356289 7.348490 8.726861 7.732305 5.806787 44 H 7.160890 2.101082 2.149991 11.991513 4.924088 45 H 4.091005 8.426224 10.123749 5.633805 7.124236 46 H 2.469240 5.640008 7.810018 5.651285 4.737340 47 H 5.836278 9.794342 11.659175 3.490957 8.896552 48 H 4.854576 7.550457 9.738289 3.492778 7.147280 11 12 13 14 15 11 C 0.000000 12 C 2.549992 0.000000 13 C 2.526384 2.528624 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897987 3.869877 2.494857 0.000000 16 C 3.169233 3.087475 1.393743 3.845163 4.491899 17 C 3.563911 3.640740 1.394828 3.624662 4.910497 18 C 3.672389 4.405046 5.888328 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867452 5.831145 20 C 4.741690 4.800293 2.438388 4.687049 6.166245 21 C 4.828879 2.528658 3.455447 6.032660 5.411104 22 C 3.915542 4.546482 6.180029 4.770694 2.436423 23 C 5.074822 5.075013 2.792774 5.196201 6.528079 24 C 4.939854 5.514888 7.018398 5.351130 3.585406 25 C 5.612361 3.474526 4.081992 6.530925 6.171121 26 C 6.159704 6.694686 8.324106 6.587902 4.722648 27 C 5.222598 5.699499 7.004517 5.437897 4.124358 28 C 7.352877 7.806967 9.420988 7.672583 5.972200 29 C 6.583867 6.969003 8.272489 6.705587 5.509124 30 C 7.536222 7.927390 9.399588 7.724841 6.301897 31 C 8.916899 9.250588 10.701080 9.038751 7.719117 32 H 1.093512 2.822676 2.633242 2.150217 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089039 2.864444 4.224428 3.066537 35 H 2.166711 4.187896 3.544124 1.090488 2.753589 36 H 2.171135 4.245990 2.706850 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715578 3.777949 3.753983 39 H 3.749009 3.882313 2.129819 3.624632 4.935218 40 H 5.163144 5.067392 3.424257 5.650328 6.474469 41 H 5.621930 5.709009 3.422468 5.387534 7.021655 42 H 4.986072 2.864565 3.751022 6.271495 5.564693 43 H 4.950588 5.417279 7.179494 5.814160 3.496140 44 H 6.467930 4.457618 4.880129 7.254462 7.021472 45 H 6.339189 6.913946 8.605735 6.862280 4.846733 46 H 4.577663 5.051726 6.142385 4.721065 3.722659 47 H 8.289017 8.733374 10.412807 8.629336 6.866485 48 H 7.050427 7.368142 8.507805 7.059171 6.142045 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505458 4.151521 6.832460 4.226506 4.784589 22 C 6.653276 7.278621 1.367481 8.008333 8.548317 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677919 4.178462 7.308242 5.290162 4.840813 26 C 9.121720 9.132132 2.510229 10.487129 10.499423 27 C 8.069257 7.525561 2.483456 9.376077 8.903925 28 C 10.310138 10.120153 3.780601 11.668339 11.500415 29 C 9.387509 8.690667 3.763104 10.676172 10.057466 30 C 10.430796 9.924649 4.269821 11.755862 11.302146 31 C 11.778251 11.143851 5.705175 13.088337 12.510933 32 H 2.753042 3.846054 4.310333 3.981412 4.815999 33 H 4.137737 4.473027 3.612491 5.461308 5.725208 34 H 2.924300 4.162970 4.688573 4.204466 5.161128 35 H 4.570973 3.833108 4.107388 5.593192 4.990927 36 H 3.385748 3.000770 5.355822 4.171952 3.851600 37 H 4.564668 4.627195 4.322437 5.532255 5.581772 38 H 3.997834 2.877104 4.909811 5.046635 4.191063 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405898 4.636680 7.082462 4.054134 5.150398 43 H 7.570229 8.315719 2.212042 8.914960 9.572486 44 H 5.562496 4.717727 8.035616 6.057860 5.271271 45 H 9.260550 9.533794 2.740513 10.626437 10.873823 46 H 7.291198 6.553960 2.671806 8.555928 7.924037 47 H 11.250144 11.155547 4.655327 12.615969 12.533513 48 H 9.712331 8.761009 4.630356 10.947203 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881894 0.000000 23 C 4.794148 8.841910 0.000000 24 C 7.834518 2.538385 9.781428 0.000000 25 C 2.090525 7.713343 5.337669 8.010222 0.000000 26 C 8.959546 3.032862 11.088845 1.400356 9.212498 27 C 7.902142 3.763364 9.718283 1.400137 7.715895 28 C 9.988530 4.412962 12.186727 2.421563 10.029710 29 C 9.048562 4.946548 10.948251 2.421653 8.669349 30 C 10.029737 5.208996 12.124602 2.794298 9.784490 31 C 11.260961 6.620427 13.396128 4.229675 10.863991 32 H 4.832241 4.221901 4.843604 5.693701 5.970240 33 H 3.240224 3.838550 6.111540 4.607158 3.883933 34 H 2.645197 4.510098 5.149830 5.945730 4.135850 35 H 6.341661 4.878599 5.739965 4.914659 6.512260 36 H 6.020825 5.792181 4.341067 6.411268 6.495007 37 H 6.910524 4.658432 5.957322 5.393468 7.551776 38 H 3.706799 5.654393 5.090495 5.583098 3.187844 39 H 4.603477 7.258906 3.369686 7.386745 4.193913 40 H 4.714023 8.513586 2.161183 9.971235 6.017754 41 H 5.591617 9.418321 2.143918 9.810261 5.318376 42 H 1.080340 6.927818 4.875585 8.203955 3.149902 43 H 7.620468 1.079855 9.811903 2.943064 8.517492 44 H 3.134654 8.551721 5.900665 8.601807 1.080361 45 H 9.176210 2.746011 11.343091 2.161945 9.653941 46 H 7.212820 4.024191 8.803122 2.146125 6.907851 47 H 10.888823 5.076797 13.182740 3.404427 10.992160 48 H 9.315809 5.884819 11.089139 3.404744 8.698403 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788320 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720189 3.720909 2.454008 2.454574 1.435378 32 H 6.804704 6.146851 8.074006 7.525292 8.390099 33 H 5.748102 4.815011 6.820974 6.052650 6.952406 34 H 7.012038 6.349740 8.218322 7.659164 8.504250 35 H 6.209160 4.755862 7.159605 5.936236 7.043513 36 H 7.668903 6.417802 8.736810 7.656017 8.732626 37 H 6.493891 5.651937 7.607630 6.898574 7.785600 38 H 6.942358 5.169701 7.782337 6.244719 7.480569 39 H 8.779723 6.966944 9.660042 8.039437 9.332350 40 H 11.148918 10.203325 12.378843 11.530648 12.554986 41 H 11.191970 9.446558 12.120306 10.521565 11.816802 42 H 9.260735 8.437852 10.372147 9.642112 10.546237 43 H 2.930866 4.299467 4.259555 5.300432 5.284319 44 H 9.807637 8.157083 10.517479 8.991265 10.145419 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266305 3.314917 0.000000 34 H 9.868284 2.595271 1.778606 0.000000 35 H 8.292823 3.058508 4.276904 4.727829 0.000000 36 H 10.020029 2.493837 4.742109 4.532870 1.776047 37 H 9.104514 2.475473 4.896663 4.856704 1.774496 38 H 8.646919 4.034885 2.568281 3.478298 3.477092 39 H 10.482646 4.300058 4.508518 4.619375 3.513606 40 H 13.914143 4.513234 6.141341 4.679413 6.470435 41 H 12.962096 5.791040 6.572840 6.161502 5.545218 42 H 11.825847 4.755014 3.634100 2.541518 6.740113 43 H 6.624512 5.157612 4.669506 5.284466 5.936719 44 H 11.129577 6.907434 4.773921 5.187480 7.119732 45 H 4.583950 6.830175 6.005119 7.066110 6.642497 46 H 4.598456 5.585197 4.269206 5.814570 3.952214 47 H 2.675066 8.948869 7.736518 9.076965 8.160356 48 H 2.675714 8.056733 6.502795 8.162287 6.180794 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976553 4.813245 0.000000 39 H 3.139686 4.681545 2.399555 0.000000 40 H 4.982730 6.188873 6.023459 4.948185 0.000000 41 H 4.513170 6.280414 4.739077 2.495003 4.297512 42 H 6.247150 7.042436 4.523533 5.259563 4.309742 43 H 6.831116 5.625387 6.642795 8.316918 9.352785 44 H 7.182428 8.308151 3.712036 4.569602 6.816152 45 H 7.950347 6.657749 7.495640 9.291909 11.200526 46 H 5.623841 5.094825 4.210662 5.939493 9.435426 47 H 9.705741 8.494639 8.828927 10.721144 13.289285 48 H 7.925072 7.345205 6.299319 8.004443 11.858922 41 42 43 44 45 41 H 0.000000 42 H 6.047879 0.000000 43 H 10.461526 7.598393 0.000000 44 H 5.549829 4.165655 9.358829 0.000000 45 H 11.635806 9.355349 2.296816 10.330715 0.000000 46 H 8.422872 7.817670 4.765048 7.319258 4.294303 47 H 13.173601 11.225901 4.717133 11.490014 2.455647 48 H 10.456949 10.003092 6.316378 8.897065 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627754 0.0597107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191755519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770425521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2767 2520. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000475 -0.000003023 -0.000001938 2 9 0.000000309 -0.000002007 -0.000000327 3 9 -0.000000222 0.000001661 0.000000248 4 8 -0.000000200 0.000001397 0.000000582 5 7 0.000000048 -0.000000732 0.000002837 6 7 -0.000000030 -0.000000371 -0.000001391 7 7 0.000000022 0.000000494 0.000003368 8 7 0.000000244 -0.000000846 0.000005024 9 7 -0.000000427 0.000001708 -0.000000193 10 6 -0.000000022 0.000000154 0.000000023 11 6 -0.000000023 -0.000000288 -0.000001606 12 6 0.000000243 -0.000001259 0.000001271 13 6 -0.000000039 0.000000569 0.000000132 14 6 -0.000000199 0.000001013 -0.000002700 15 6 0.000000294 -0.000000979 -0.000001651 16 6 0.000000048 -0.000000559 -0.000000164 17 6 -0.000000329 0.000002043 0.000000396 18 6 0.000000096 -0.000001253 -0.000001526 19 6 0.000000018 -0.000000193 -0.000000067 20 6 -0.000000360 0.000002436 0.000000480 21 6 0.000000127 -0.000001359 0.000003599 22 6 0.000000403 -0.000002865 -0.000001735 23 6 -0.000000231 0.000001355 0.000000159 24 6 0.000000187 -0.000000672 -0.000001182 25 6 0.000000050 0.000000478 0.000004726 26 6 0.000000164 -0.000001502 -0.000001618 27 6 -0.000000176 0.000000803 -0.000000625 28 6 0.000000029 -0.000000914 -0.000001174 29 6 -0.000000301 0.000001410 -0.000000473 30 6 -0.000000257 0.000000570 -0.000000725 31 6 0.000000242 0.000001371 -0.000000683 32 1 0.000000133 -0.000001207 -0.000001892 33 1 0.000000238 -0.000001256 0.000001390 34 1 0.000000342 -0.000002231 0.000000933 35 1 -0.000000324 0.000001885 -0.000002350 36 1 -0.000000258 0.000001504 -0.000002677 37 1 -0.000000139 0.000000612 -0.000003854 38 1 -0.000000214 0.000001547 0.000001664 39 1 -0.000000462 0.000002883 0.000000616 40 1 0.000000160 -0.000001066 -0.000000283 41 1 -0.000000540 0.000003602 0.000000697 42 1 0.000000475 -0.000002473 0.000003097 43 1 0.000000543 -0.000003758 -0.000001949 44 1 -0.000000156 0.000001387 0.000005601 45 1 0.000000372 -0.000002536 -0.000002146 46 1 -0.000000234 0.000001394 -0.000000361 47 1 0.000000256 -0.000001459 -0.000001645 48 1 -0.000000372 0.000002532 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005601 RMS 0.000001545 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 0.000000076 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= 4.82D-11 DEPred=-9.67D-12 R=-4.98D+00 Trust test=-4.98D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.35119325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25655 0.74345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 -0.00000 0.00000 3.29871 R2 3.24270 -0.00000 -0.00000 0.00000 -0.00000 3.24270 R3 2.55630 0.00000 0.00000 0.00000 0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 0.00000 1.83760 R7 2.55742 0.00000 -0.00000 0.00000 0.00000 2.55742 R8 2.73884 0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45090 -0.00000 -0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 0.00000 0.00000 -0.00000 0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 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0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 -0.00000 -0.00000 -0.00000 -0.00000 1.56153 A2 1.87550 -0.00000 -0.00000 0.00000 -0.00000 1.87550 A3 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A4 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A7 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 0.00000 -0.00000 0.00000 -0.00000 1.87543 A10 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A11 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A12 1.92492 -0.00000 0.00000 -0.00000 -0.00000 1.92492 A13 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A14 1.92161 0.00000 0.00000 -0.00000 0.00000 1.92161 A15 1.94463 0.00000 -0.00000 0.00000 -0.00000 1.94463 A16 1.96014 -0.00000 -0.00000 -0.00000 -0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00297 D80 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 D81 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D82 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D83 3.13444 0.00000 -0.00000 0.00000 0.00000 3.13444 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D86 -3.12316 -0.00000 -0.00000 0.00000 -0.00000 -3.12316 D87 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D88 0.00402 -0.00000 -0.00000 0.00000 -0.00000 0.00402 D89 -2.92753 -0.00000 -0.00003 -0.00000 -0.00003 -2.92756 D90 0.21574 -0.00000 -0.00003 -0.00000 -0.00003 0.21572 D91 0.22899 -0.00000 -0.00003 -0.00000 -0.00003 0.22896 D92 -2.91092 -0.00000 -0.00003 -0.00000 -0.00003 -2.91095 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D98 -0.00237 -0.00000 -0.00000 0.00000 -0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D101 -3.13036 0.00000 0.00000 -0.00000 0.00000 -3.13036 D102 0.02468 -0.00000 -0.00000 0.00000 -0.00000 0.02468 D103 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D104 -3.11859 -0.00000 -0.00000 0.00000 -0.00000 -3.11859 D105 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 -0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D109 -0.00517 -0.00000 -0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.12318 0.00000 0.00000 -0.00000 0.00000 3.12319 D112 -0.01166 0.00000 0.00000 -0.00000 0.00000 -0.01166 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D117 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D118 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 -0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 -0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 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 0.000018 0.000004 NO Predicted change in Energy=-3.551949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760044 -1.707114 2.595523 2 9 0 -3.549906 -0.986246 1.770202 3 9 0 -6.992730 -0.953914 -1.394685 4 8 0 -0.814902 0.232483 -1.269215 5 7 0 -2.113608 2.018083 0.699672 6 7 0 1.554233 -1.055082 0.250582 7 7 0 -1.845304 2.724890 -0.422797 8 7 0 -3.653259 3.571433 0.626066 9 7 0 8.627950 0.999004 -1.668089 10 6 0 -1.513030 -0.224057 -0.137166 11 6 0 -0.879501 -1.583704 0.285862 12 6 0 -1.361789 0.816092 1.000590 13 6 0 -2.998513 -0.432733 -0.467576 14 6 0 -0.817887 -2.562554 -0.891192 15 6 0 0.487908 -1.412392 0.896639 16 6 0 -3.943215 -0.798712 0.489564 17 6 0 -3.470733 -0.253385 -1.767726 18 6 0 2.656782 -0.986622 1.076200 19 6 0 -5.286717 -0.979868 0.211884 20 6 0 -4.810250 -0.424946 -2.099533 21 6 0 -3.197507 2.528921 1.301365 22 6 0 2.414572 -1.304187 2.384057 23 6 0 -5.696304 -0.785237 -1.097859 24 6 0 3.951400 -0.574437 0.500171 25 6 0 -2.795527 3.643938 -0.420681 26 6 0 5.149799 -0.724845 1.208842 27 6 0 3.986532 -0.017628 -0.784007 28 6 0 6.354433 -0.319859 0.656974 29 6 0 5.185959 0.388842 -1.347086 30 6 0 6.375613 0.240339 -0.625634 31 6 0 7.621257 0.659698 -1.202537 32 1 0 -1.532487 -2.000845 1.057465 33 1 0 -0.306862 1.078885 1.099843 34 1 0 -1.726899 0.428191 1.950450 35 1 0 -0.157115 -2.177657 -1.668624 36 1 0 -1.813184 -2.713648 -1.315790 37 1 0 -0.436475 -3.528704 -0.552619 38 1 0 -1.008381 1.180252 -1.368691 39 1 0 -2.756864 0.021750 -2.534260 40 1 0 -5.984099 -1.260588 0.990664 41 1 0 -5.164515 -0.283313 -3.113214 42 1 0 -3.605934 2.119117 2.213715 43 1 0 3.099178 -1.311041 3.219135 44 1 0 -2.864398 4.390469 -1.198581 45 1 0 5.151004 -1.172928 2.196275 46 1 0 3.059624 0.093972 -1.333901 47 1 0 7.278049 -0.440999 1.211310 48 1 0 5.205157 0.821700 -2.340810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447075 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602031 4.266568 6.291967 0.000000 5 N 5.072398 3.497853 6.084811 2.958297 0.000000 6 N 2.560201 5.325994 8.704466 3.095223 4.806151 7 N 5.961606 4.635454 6.401106 2.826702 1.353329 8 N 7.156750 4.700231 5.976142 4.774615 2.188342 9 N 9.349086 12.808717 15.744660 9.482305 11.046533 10 C 3.851482 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662315 2.937444 6.370068 2.406595 1.449334 13 C 5.013320 2.370245 4.133392 2.419359 2.855175 14 C 3.921584 4.126947 6.400775 2.820486 5.019161 15 C 1.745602 4.153149 7.837111 3.015601 4.309854 16 C 5.232676 1.352736 3.588040 3.734034 3.365404 17 C 6.249059 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245367 9.960895 4.363460 5.650367 19 C 6.540179 2.333433 2.343548 4.864215 4.392524 20 C 7.397005 4.108330 2.353686 4.133334 4.590841 21 C 5.939785 3.563761 5.813996 4.190264 1.340830 22 C 1.715963 6.004406 10.143910 5.112461 5.863365 23 C 7.495022 3.587925 1.340626 4.989309 4.891363 24 C 3.982236 7.619196 11.113436 5.147765 6.598885 25 C 7.097417 5.177611 6.301226 4.034961 2.088925 26 C 4.707195 8.721715 12.420622 6.529541 7.780745 27 C 4.968482 8.016240 11.036021 4.832365 6.599783 28 C 6.081088 9.988958 13.518806 7.444102 8.784960 29 C 6.286964 9.376763 12.252581 6.003403 7.754181 30 C 6.760402 10.283990 13.443596 7.219263 8.774035 31 C 8.191660 11.676523 14.704057 8.447233 10.011554 32 H 2.776256 2.367992 6.076460 3.303956 4.076457 33 H 3.337235 3.902752 7.419958 2.566503 2.075226 34 H 3.340738 2.314406 6.389767 3.352057 2.059550 35 H 4.386973 4.975541 6.949692 2.530017 5.200089 36 H 4.788840 3.939983 5.470885 3.111016 5.151856 37 H 3.828922 4.642525 7.093878 3.847499 5.928563 38 H 5.213367 4.583199 6.353564 0.972417 2.490304 39 H 6.455407 4.491476 4.493675 2.327222 3.854535 40 H 6.946829 2.570650 2.607926 5.835831 5.080853 41 H 8.349688 5.191227 2.597194 4.752422 5.398385 42 H 5.817868 3.137374 5.825328 4.845621 2.128279 43 H 2.453021 6.812871 11.102319 6.152055 6.678615 44 H 8.044396 6.180021 6.756035 4.636191 3.129739 45 H 4.441315 8.713335 12.665435 7.041082 8.074464 46 H 4.896156 7.381613 10.107007 3.877541 5.882173 47 H 6.782587 10.856070 14.515834 8.491316 9.721733 48 H 7.107834 9.839726 12.362703 6.143013 8.014998 6 7 8 9 10 6 N 0.000000 7 N 5.128204 0.000000 8 N 6.975930 2.255094 0.000000 9 N 7.611705 10.687305 12.755730 0.000000 10 C 3.201414 2.981322 4.423669 10.328557 0.000000 11 C 2.490732 4.472019 5.863865 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650867 3.361916 4.202154 11.775643 1.536026 14 C 3.033657 5.406667 6.925836 10.124826 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508609 4.201119 4.381881 12.881050 2.574649 17 C 5.474173 3.649792 4.515838 12.163739 2.547977 18 C 1.379111 6.024209 7.797122 6.865033 4.409206 19 C 6.841473 5.096212 4.853254 14.179852 3.864428 20 C 6.813718 4.639377 4.973788 13.520319 3.842252 21 C 6.043861 2.199906 1.323091 12.288195 3.533514 22 C 2.313861 6.500649 7.980024 7.767281 4.790543 23 C 7.379796 5.254227 5.111412 14.446209 4.328699 24 C 2.457585 6.733439 8.662271 5.389545 5.512618 25 C 6.438306 1.321959 1.355227 11.791842 4.084919 26 C 3.735695 7.968336 9.812822 4.831762 6.815851 27 C 2.839501 6.454626 8.557808 4.833002 5.541318 28 C 4.873154 8.813177 10.737645 3.509159 7.908022 29 C 4.222191 7.466599 9.599687 3.510363 6.834911 30 C 5.068685 8.590554 10.641486 2.595248 7.917383 31 C 6.469993 9.720535 11.787142 1.159870 9.238574 32 H 3.327667 4.962016 5.977798 10.939023 2.141144 33 H 2.956135 2.719295 4.199480 9.354074 2.163952 34 H 3.981893 3.304716 3.917248 10.983741 2.197568 35 H 2.805751 5.332639 7.109196 9.341764 2.828502 36 H 4.067414 5.511457 6.830734 11.087163 2.770796 37 H 3.275188 6.411637 7.883461 10.193538 3.500324 38 H 3.766398 1.995260 4.085607 9.642685 1.934789 39 H 5.244088 3.549110 4.836469 11.459462 2.711753 40 H 7.577362 5.917054 5.377191 15.022873 4.726188 41 H 7.553299 5.225399 5.578995 13.927126 4.711021 42 H 6.368418 3.227688 2.152230 12.883749 3.923945 43 H 3.356289 7.348490 8.726854 7.732308 5.806785 44 H 7.160893 2.101082 2.149991 11.991519 4.924088 45 H 4.091011 8.426200 10.123713 5.633805 7.124230 46 H 2.469233 5.640050 7.810058 5.651285 4.737350 47 H 5.836280 9.794322 11.659144 3.490957 8.896546 48 H 4.854572 7.550491 9.738323 3.492778 7.147286 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869877 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845166 4.491899 17 C 3.563910 3.640741 1.394828 3.624661 4.910496 18 C 3.672389 4.405043 5.888328 4.292729 2.217553 19 C 4.449005 4.387777 2.448857 4.867455 5.831145 20 C 4.741689 4.800294 2.438388 4.687049 6.166245 21 C 4.828880 2.528658 3.455452 6.032662 5.411102 22 C 3.915542 4.546478 6.180027 4.770695 2.436423 23 C 5.074822 5.075014 2.792774 5.196202 6.528079 24 C 4.939854 5.514886 7.018398 5.351130 3.585406 25 C 5.612361 3.474526 4.081991 6.530925 6.171122 26 C 6.159707 6.694672 8.324104 6.587913 4.722650 27 C 5.222595 5.699510 7.004520 5.437884 4.124356 28 C 7.352879 7.806954 9.420985 7.672592 5.972201 29 C 6.583864 6.969012 8.272491 6.705576 5.509123 30 C 7.536222 7.927388 9.399588 7.724841 6.301897 31 C 8.916899 9.250586 10.701079 9.038750 7.719117 32 H 1.093512 2.822677 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066534 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726465 38 H 3.223912 2.423015 2.715576 3.777948 3.753985 39 H 3.749007 3.882315 2.129819 3.624628 4.935217 40 H 5.163146 5.067391 3.424257 5.650332 6.474470 41 H 5.621928 5.709011 3.422468 5.387532 7.021654 42 H 4.986074 2.864565 3.751029 6.271498 5.564690 43 H 4.950588 5.417274 7.179492 5.814161 3.496140 44 H 6.467931 4.457618 4.880126 7.254462 7.021473 45 H 6.339196 6.913923 8.605732 6.862300 4.846737 46 H 4.577656 5.051752 6.142391 4.721039 3.722655 47 H 8.289020 8.733355 10.412803 8.629350 6.866487 48 H 7.050422 7.368159 8.507810 7.059152 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505459 4.151530 6.832455 4.226508 4.784598 22 C 6.653274 7.278619 1.367481 8.008331 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677914 4.178464 7.308243 5.290156 4.840813 26 C 9.121717 9.132130 2.510230 10.487127 10.499422 27 C 8.069261 7.525563 2.483456 9.376079 8.903926 28 C 10.310135 10.120152 3.780601 11.668337 11.500414 29 C 9.387512 8.690668 3.763104 10.676175 10.057466 30 C 10.430796 9.924649 4.269821 11.755862 11.302146 31 C 11.778250 11.143851 5.705175 13.088337 12.510933 32 H 2.753043 3.846053 4.310333 3.981413 4.815998 33 H 4.137737 4.473027 3.612488 5.461308 5.725209 34 H 2.924301 4.162972 4.688568 4.204468 5.161130 35 H 4.570975 3.833107 4.107389 5.593194 4.990926 36 H 3.385752 3.000767 5.355823 4.171956 3.851599 37 H 4.564671 4.627194 4.322438 5.532258 5.581771 38 H 3.997832 2.877103 4.909812 5.046632 4.191062 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405903 4.636692 7.082455 4.054141 5.150411 43 H 7.570227 8.315717 2.212043 8.914958 9.572484 44 H 5.562489 4.717727 8.035618 6.057852 5.271269 45 H 9.260546 9.533793 2.740514 10.626434 10.873823 46 H 7.291204 6.553963 2.671806 8.555933 7.924039 47 H 11.250140 11.155545 4.655327 12.615966 12.533512 48 H 9.712336 8.761011 4.630357 10.947207 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.881887 0.000000 23 C 4.794153 8.841909 0.000000 24 C 7.834514 2.538386 9.781428 0.000000 25 C 2.090525 7.713341 5.337666 8.010223 0.000000 26 C 8.959524 3.032860 11.088844 1.400356 9.212481 27 C 7.902158 3.763367 9.718284 1.400137 7.715918 28 C 9.988511 4.412961 12.186726 2.421563 10.029695 29 C 9.048576 4.946551 10.948252 2.421653 8.669371 30 C 10.029734 5.208997 12.124602 2.794299 9.784493 31 C 11.260958 6.620429 13.396128 4.229676 10.863994 32 H 4.832242 4.221901 4.843604 5.693701 5.970240 33 H 3.240223 3.838547 6.111540 4.607155 3.883934 34 H 2.645197 4.510092 5.149832 5.945725 4.135850 35 H 6.341663 4.878601 5.739967 4.914660 6.512261 36 H 6.020829 5.792182 4.341069 6.411269 6.495007 37 H 6.910527 4.658434 5.957323 5.393469 7.551777 38 H 3.706802 5.654393 5.090493 5.583100 3.187846 39 H 4.603487 7.258904 3.369686 7.386745 4.193919 40 H 4.714023 8.513584 2.161183 9.971235 6.017746 41 H 5.591627 9.418319 2.143918 9.810261 5.318378 42 H 1.080340 6.927807 4.875596 8.203948 3.149902 43 H 7.620459 1.079855 9.811901 2.943065 8.517489 44 H 3.134654 8.551720 5.900659 8.601810 1.080361 45 H 9.176175 2.746006 11.343091 2.161946 9.653911 46 H 7.212856 4.024196 8.803125 2.146125 6.907896 47 H 10.888793 5.076795 13.182739 3.404427 10.992135 48 H 9.315836 5.884822 11.089141 3.404744 8.698441 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788256 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804707 6.146848 8.074008 7.525290 8.390099 33 H 5.748084 4.815025 6.820959 6.052661 6.952403 34 H 7.012022 6.349749 8.218308 7.659171 8.504246 35 H 6.209171 4.755847 7.159614 5.936223 7.043512 36 H 7.668914 6.417790 8.736818 7.656006 8.732625 37 H 6.493907 5.651919 7.607643 6.898559 7.785599 38 H 6.942352 5.169713 7.782332 6.244729 7.480571 39 H 8.779722 6.966945 9.660041 8.039438 9.332350 40 H 11.148916 10.203328 12.378841 11.530651 12.554987 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260710 8.437865 10.372124 9.642123 10.546231 43 H 2.930862 4.299473 4.259554 5.300437 5.284322 44 H 9.807623 8.157109 10.517467 8.991291 10.145425 45 H 1.084345 3.401881 2.131998 3.872435 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407447 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266302 3.314919 0.000000 34 H 9.868280 2.595271 1.778606 0.000000 35 H 8.292822 3.058508 4.276902 4.727828 0.000000 36 H 10.020028 2.493837 4.742108 4.532872 1.776047 37 H 9.104513 2.475473 4.896663 4.856704 1.774496 38 H 8.646921 4.034885 2.568280 3.478299 3.477091 39 H 10.482645 4.300056 4.508519 4.619377 3.513603 40 H 13.914142 4.513236 6.141341 4.679415 6.470438 41 H 12.962096 5.791038 6.572840 6.161505 5.545217 42 H 11.825841 4.755016 3.634098 2.541517 6.740116 43 H 6.624515 5.157612 4.669503 5.284459 5.936721 44 H 11.129583 6.907433 4.773922 5.187480 7.119733 45 H 4.583949 6.830181 6.005092 7.066085 6.642518 46 H 4.598456 5.585192 4.269238 5.814591 3.952183 47 H 2.675067 8.948873 7.736495 9.076944 8.160372 48 H 2.675715 8.056729 6.502815 8.162302 6.180772 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139681 4.681541 2.399556 0.000000 40 H 4.982735 6.188878 6.023457 4.948185 0.000000 41 H 4.513167 6.280412 4.739075 2.495003 4.297512 42 H 6.247157 7.042439 4.523536 5.259575 4.309748 43 H 6.831117 5.625389 6.642795 8.316917 9.352783 44 H 7.182427 8.308151 3.712038 4.569607 6.816141 45 H 7.950367 6.657778 7.495629 9.291909 11.200522 46 H 5.623817 5.094791 4.210687 5.939495 9.435432 47 H 9.705755 8.494660 8.828918 10.721143 13.289281 48 H 7.925053 7.345180 6.299336 8.004444 11.858926 41 42 43 44 45 41 H 0.000000 42 H 6.047893 0.000000 43 H 10.461525 7.598380 0.000000 44 H 5.549829 4.165655 9.358828 0.000000 45 H 11.635808 9.355310 2.296804 10.330687 0.000000 46 H 8.422872 7.817701 4.765056 7.319305 4.294303 47 H 13.173602 11.225868 4.717129 11.489991 2.455646 48 H 10.456949 10.003116 6.316385 8.897107 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833457 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192025645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770695716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1433 726. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000423 -0.000003021 -0.000002005 2 9 0.000000292 -0.000001992 -0.000000430 3 9 -0.000000268 0.000001663 0.000000235 4 8 -0.000000207 0.000001431 0.000000494 5 7 0.000000250 -0.000000830 0.000002709 6 7 0.000000104 -0.000000344 -0.000001353 7 7 -0.000000065 0.000000450 0.000003652 8 7 0.000000141 -0.000000600 0.000004764 9 7 -0.000000245 0.000001761 -0.000000282 10 6 -0.000000042 0.000000173 0.000000159 11 6 0.000000053 -0.000000336 -0.000001536 12 6 0.000000158 -0.000001091 0.000001280 13 6 -0.000000103 0.000000533 0.000000151 14 6 -0.000000194 0.000000998 -0.000002674 15 6 0.000000060 -0.000001057 -0.000001576 16 6 0.000000093 -0.000000555 -0.000000103 17 6 -0.000000302 0.000002049 0.000000424 18 6 0.000000255 -0.000001276 -0.000001470 19 6 0.000000047 -0.000000189 -0.000000086 20 6 -0.000000382 0.000002439 0.000000454 21 6 0.000000332 -0.000001531 0.000003546 22 6 0.000000427 -0.000002773 -0.000001881 23 6 -0.000000183 0.000001325 0.000000227 24 6 0.000000016 -0.000000661 -0.000001278 25 6 -0.000000019 0.000000485 0.000004762 26 6 0.000000164 -0.000001503 -0.000001658 27 6 -0.000000123 0.000000809 -0.000000550 28 6 0.000000155 -0.000000880 -0.000001375 29 6 -0.000000273 0.000001445 -0.000000365 30 6 -0.000000108 0.000000586 -0.000000731 31 6 -0.000000212 0.000001230 -0.000000474 32 1 0.000000157 -0.000001204 -0.000001926 33 1 0.000000197 -0.000001283 0.000001391 34 1 0.000000360 -0.000002233 0.000000889 35 1 -0.000000314 0.000001885 -0.000002367 36 1 -0.000000271 0.000001502 -0.000002683 37 1 -0.000000143 0.000000609 -0.000003853 38 1 -0.000000209 0.000001551 0.000001638 39 1 -0.000000443 0.000002905 0.000000609 40 1 0.000000161 -0.000001071 -0.000000287 41 1 -0.000000546 0.000003606 0.000000684 42 1 0.000000404 -0.000002518 0.000003198 43 1 0.000000553 -0.000003756 -0.000001934 44 1 -0.000000146 0.000001380 0.000005629 45 1 0.000000382 -0.000002631 -0.000002135 46 1 -0.000000210 0.000001467 -0.000000321 47 1 0.000000212 -0.000001535 -0.000001690 48 1 -0.000000387 0.000002589 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001547 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 0.000000029 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= -2.73D-12 DEPred=-3.55D-11 R= 7.68D-02 Trust test= 7.68D-02 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.66038208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76436 0.23564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 -0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 -0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 -0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 -0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 -0.00000 -0.00000 1.83760 R7 2.55742 -0.00000 -0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 0.00000 0.00000 2.45090 R11 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60614 R12 2.49814 -0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 -0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.94516 -0.00000 0.00000 -0.00000 -0.00000 2.94516 R17 2.92711 -0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 -0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 0.00000 0.00000 2.62790 R31 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 -0.00000 -0.00000 -0.00000 2.58416 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R35 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R36 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 -0.00000 -0.00000 -0.00000 -0.00000 2.64629 R41 2.64588 -0.00000 -0.00000 -0.00000 -0.00000 2.64588 R42 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R45 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R46 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 0.00000 0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R49 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71247 0.00000 -0.00000 0.00000 0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 -0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 0.00000 0.00000 2.09729 A4 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A5 2.26807 0.00000 0.00000 -0.00000 -0.00000 2.26807 A6 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A8 1.79093 -0.00000 -0.00000 -0.00000 -0.00000 1.79093 A9 1.87543 -0.00000 0.00000 -0.00000 -0.00000 1.87543 A10 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A11 1.92951 0.00000 -0.00000 0.00000 0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 0.00000 0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A17 1.85624 0.00000 0.00000 -0.00000 -0.00000 1.85624 A18 1.92561 -0.00000 -0.00000 -0.00000 -0.00000 1.92561 A19 1.89905 0.00000 -0.00000 0.00000 -0.00000 1.89905 A20 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 A21 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A22 1.89706 0.00000 -0.00000 -0.00000 -0.00000 1.89706 A23 1.87819 0.00000 0.00000 0.00000 0.00000 1.87819 A24 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A25 1.94845 0.00000 -0.00000 0.00000 0.00000 1.94845 A26 1.90754 -0.00000 0.00000 0.00000 0.00000 1.90754 A27 2.14535 -0.00000 -0.00000 -0.00000 -0.00000 2.14535 A28 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A29 2.03132 0.00000 0.00000 -0.00000 -0.00000 2.03132 A30 1.92471 0.00000 0.00000 -0.00000 -0.00000 1.92471 A31 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A32 1.91872 -0.00000 -0.00000 0.00000 -0.00000 1.91872 A33 1.90048 -0.00000 0.00000 -0.00000 -0.00000 1.90048 A34 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A35 1.89249 0.00000 -0.00000 -0.00000 -0.00000 1.89249 A36 1.98574 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0.00000 1.92795 A55 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A56 2.21391 -0.00000 -0.00000 0.00000 -0.00000 2.21391 A57 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A58 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A59 2.25079 -0.00000 -0.00000 -0.00000 -0.00000 2.25079 A60 2.06840 0.00000 -0.00000 0.00000 0.00000 2.06840 A61 2.08433 -0.00000 -0.00000 0.00000 -0.00000 2.08433 A62 2.13046 0.00000 0.00000 -0.00000 -0.00000 2.13046 A63 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12143 A64 2.08415 0.00000 -0.00000 -0.00000 -0.00000 2.08415 A65 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A66 2.00311 -0.00000 0.00000 -0.00000 -0.00000 2.00311 A67 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A68 2.15647 0.00000 0.00000 -0.00000 0.00000 2.15647 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A71 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A73 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-3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D117 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D118 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D123 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.072246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760045 -1.707115 2.595523 2 9 0 -3.549906 -0.986245 1.770203 3 9 0 -6.992730 -0.953916 -1.394684 4 8 0 -0.814902 0.232482 -1.269215 5 7 0 -2.113608 2.018084 0.699670 6 7 0 1.554233 -1.055081 0.250583 7 7 0 -1.845302 2.724890 -0.422799 8 7 0 -3.653258 3.571435 0.626060 9 7 0 8.627949 0.999007 -1.668089 10 6 0 -1.513030 -0.224057 -0.137165 11 6 0 -0.879501 -1.583704 0.285864 12 6 0 -1.361789 0.816093 1.000589 13 6 0 -2.998513 -0.432734 -0.467576 14 6 0 -0.817887 -2.562555 -0.891190 15 6 0 0.487907 -1.412391 0.896640 16 6 0 -3.943215 -0.798712 0.489565 17 6 0 -3.470733 -0.253387 -1.767725 18 6 0 2.656782 -0.986622 1.076201 19 6 0 -5.286717 -0.979869 0.211885 20 6 0 -4.810250 -0.424948 -2.099533 21 6 0 -3.197507 2.528923 1.301361 22 6 0 2.414572 -1.304188 2.384058 23 6 0 -5.696304 -0.785239 -1.097858 24 6 0 3.951400 -0.574437 0.500171 25 6 0 -2.795525 3.643938 -0.420686 26 6 0 5.149800 -0.724853 1.208838 27 6 0 3.986530 -0.017619 -0.784003 28 6 0 6.354434 -0.319866 0.656970 29 6 0 5.185957 0.388852 -1.347082 30 6 0 6.375612 0.240340 -0.625634 31 6 0 7.621256 0.659700 -1.202537 32 1 0 -1.532487 -2.000844 1.057467 33 1 0 -0.306862 1.078885 1.099843 34 1 0 -1.726900 0.428193 1.950450 35 1 0 -0.157116 -2.177658 -1.668622 36 1 0 -1.813185 -2.713649 -1.315788 37 1 0 -0.436475 -3.528705 -0.552616 38 1 0 -1.008380 1.180251 -1.368692 39 1 0 -2.756864 0.021748 -2.534259 40 1 0 -5.984099 -1.260588 0.990665 41 1 0 -5.164515 -0.283316 -3.113214 42 1 0 -3.605935 2.119119 2.213711 43 1 0 3.099179 -1.311043 3.219135 44 1 0 -2.864395 4.390468 -1.198587 45 1 0 5.151006 -1.172944 2.196268 46 1 0 3.059621 0.093987 -1.333894 47 1 0 7.278051 -0.441013 1.211303 48 1 0 5.205154 0.821717 -2.340803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447076 0.000000 3 F 8.751833 4.676601 0.000000 4 O 4.602032 4.266568 6.291967 0.000000 5 N 5.072400 3.497854 6.084812 2.958297 0.000000 6 N 2.560201 5.325994 8.704465 3.095223 4.806150 7 N 5.961608 4.635456 6.401108 2.826701 1.353329 8 N 7.156753 4.700232 5.976143 4.774614 2.188342 9 N 9.349086 12.808717 15.744659 9.482304 11.046531 10 C 3.851483 2.892723 5.669317 1.406182 2.467424 11 C 2.835114 3.113082 6.371220 2.391856 3.829769 12 C 3.662317 2.937444 6.370068 2.406595 1.449333 13 C 5.013321 2.370245 4.133392 2.419359 2.855176 14 C 3.921583 4.126947 6.400774 2.820486 5.019161 15 C 1.745602 4.153149 7.837111 3.015601 4.309854 16 C 5.232677 1.352736 3.588040 3.734034 3.365405 17 C 6.249060 3.613902 3.610313 2.745546 3.617929 18 C 2.534771 6.245367 9.960895 4.363460 5.650368 19 C 6.540180 2.333433 2.343548 4.864215 4.392525 20 C 7.397006 4.108330 2.353686 4.133334 4.590841 21 C 5.939788 3.563762 5.813996 4.190264 1.340830 22 C 1.715963 6.004407 10.143911 5.112461 5.863367 23 C 7.495023 3.587925 1.340626 4.989309 4.891364 24 C 3.982236 7.619196 11.113436 5.147764 6.598884 25 C 7.097419 5.177613 6.301227 4.034960 2.088925 26 C 4.707195 8.721716 12.420622 6.529541 7.780748 27 C 4.968481 8.016238 11.036020 4.832363 6.599777 28 C 6.081088 9.988958 13.518805 7.444102 8.784962 29 C 6.286964 9.376761 12.252580 6.003401 7.754175 30 C 6.760401 10.283990 13.443596 7.219262 8.774033 31 C 8.191660 11.676522 14.704057 8.447232 10.011552 32 H 2.776256 2.367991 6.076460 3.303956 4.076457 33 H 3.337237 3.902752 7.419958 2.566503 2.075225 34 H 3.340741 2.314406 6.389767 3.352057 2.059550 35 H 4.386973 4.975541 6.949691 2.530017 5.200088 36 H 4.788839 3.939983 5.470884 3.111016 5.151856 37 H 3.828920 4.642525 7.093877 3.847499 5.928563 38 H 5.213368 4.583199 6.353565 0.972417 2.490303 39 H 6.455407 4.491476 4.493675 2.327222 3.854534 40 H 6.946829 2.570650 2.607926 5.835831 5.080854 41 H 8.349688 5.191227 2.597194 4.752422 5.398385 42 H 5.817871 3.137375 5.825328 4.845621 2.128279 43 H 2.453021 6.812872 11.102320 6.152055 6.678618 44 H 8.044399 6.180022 6.756037 4.636190 3.129739 45 H 4.441315 8.713337 12.665434 7.041083 8.074470 46 H 4.896155 7.381610 10.107006 3.877537 5.882162 47 H 6.782587 10.856072 14.515834 8.491316 9.721738 48 H 7.107834 9.839724 12.362702 6.143010 8.014989 6 7 8 9 10 6 N 0.000000 7 N 5.128203 0.000000 8 N 6.975929 2.255094 0.000000 9 N 7.611705 10.687302 12.755727 0.000000 10 C 3.201414 2.981321 4.423669 10.328557 0.000000 11 C 2.490732 4.472019 5.863865 10.043901 1.558509 12 C 3.544994 2.429676 3.603195 10.341672 1.548958 13 C 4.650867 3.361917 4.202153 11.775642 1.536027 14 C 3.033657 5.406666 6.925836 10.124827 2.553497 15 C 1.296962 4.929694 6.485444 8.868650 2.546496 16 C 5.508608 4.201121 4.381882 12.881049 2.574649 17 C 5.474172 3.649792 4.515837 12.163739 2.547977 18 C 1.379111 6.024208 7.797122 6.865033 4.409206 19 C 6.841473 5.096214 4.853256 14.179852 3.864428 20 C 6.813718 4.639378 4.973787 13.520318 3.842252 21 C 6.043860 2.199906 1.323092 12.288193 3.533513 22 C 2.313861 6.500650 7.980026 7.767281 4.790544 23 C 7.379796 5.254229 5.111412 14.446208 4.328699 24 C 2.457585 6.733438 8.662270 5.389545 5.512618 25 C 6.438305 1.321959 1.355227 11.791838 4.084918 26 C 3.735694 7.968339 9.812826 4.831762 6.815851 27 C 2.839502 6.454618 8.557801 4.833002 5.541316 28 C 4.873153 8.813178 10.737648 3.509159 7.908023 29 C 4.222191 7.466591 9.599680 3.510363 6.834909 30 C 5.068685 8.590551 10.641483 2.595248 7.917382 31 C 6.469993 9.720532 11.787139 1.159870 9.238573 32 H 3.327667 4.962016 5.977798 10.939023 2.141144 33 H 2.956134 2.719295 4.199480 9.354073 2.163952 34 H 3.981894 3.304716 3.917248 10.983740 2.197568 35 H 2.805751 5.332638 7.109194 9.341765 2.828502 36 H 4.067415 5.511457 6.830733 11.087164 2.770796 37 H 3.275188 6.411637 7.883460 10.193539 3.500324 38 H 3.766397 1.995259 4.085606 9.642683 1.934789 39 H 5.244088 3.549110 4.836468 11.459461 2.711753 40 H 7.577361 5.917056 5.377193 15.022873 4.726188 41 H 7.553299 5.225400 5.578994 13.927125 4.711021 42 H 6.368418 3.227688 2.152230 12.883747 3.923945 43 H 3.356289 7.348492 8.726857 7.732308 5.806786 44 H 7.160891 2.101082 2.149991 11.991514 4.924088 45 H 4.091009 8.426206 10.123722 5.633805 7.124231 46 H 2.469235 5.640037 7.810045 5.651285 4.737347 47 H 5.836280 9.794325 11.659150 3.490957 8.896547 48 H 4.854573 7.550480 9.738311 3.492778 7.147284 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526384 2.528625 0.000000 14 C 1.532123 3.910232 3.077453 0.000000 15 C 1.507383 2.897986 3.869876 2.494857 0.000000 16 C 3.169234 3.087475 1.393743 3.845165 4.491899 17 C 3.563910 3.640741 1.394828 3.624660 4.910496 18 C 3.672389 4.405044 5.888328 4.292728 2.217553 19 C 4.449004 4.387778 2.448857 4.867454 5.831145 20 C 4.741689 4.800294 2.438388 4.687048 6.166244 21 C 4.828880 2.528658 3.455451 6.032662 5.411103 22 C 3.915542 4.546480 6.180028 4.770695 2.436423 23 C 5.074822 5.075014 2.792775 5.196202 6.528079 24 C 4.939854 5.514885 7.018398 5.351130 3.585406 25 C 5.612361 3.474526 4.081991 6.530924 6.171121 26 C 6.159706 6.694675 8.324104 6.587910 4.722650 27 C 5.222595 5.699506 7.004519 5.437887 4.124356 28 C 7.352879 7.806957 9.420985 7.672590 5.972201 29 C 6.583865 6.969008 8.272490 6.705579 5.509123 30 C 7.536221 7.927387 9.399587 7.724841 6.301897 31 C 8.916899 9.250585 10.701079 9.038751 7.719117 32 H 1.093512 2.822677 2.633241 2.150218 2.110482 33 H 2.842509 1.091687 3.462193 4.181560 2.622863 34 H 2.745298 1.089039 2.864445 4.224428 3.066535 35 H 2.166711 4.187896 3.544124 1.090488 2.753590 36 H 2.171135 4.245990 2.706851 1.092579 3.447192 37 H 2.163873 4.705945 4.019491 1.092498 2.726464 38 H 3.223912 2.423015 2.715577 3.777948 3.753984 39 H 3.749007 3.882315 2.129819 3.624628 4.935217 40 H 5.163145 5.067391 3.424257 5.650331 6.474470 41 H 5.621928 5.709011 3.422469 5.387531 7.021654 42 H 4.986074 2.864565 3.751028 6.271498 5.564691 43 H 4.950588 5.417276 7.179493 5.814160 3.496140 44 H 6.467930 4.457618 4.880127 7.254461 7.021473 45 H 6.339194 6.913928 8.605733 6.862295 4.846736 46 H 4.577658 5.051744 6.142389 4.721046 3.722656 47 H 8.289019 8.733359 10.412804 8.629347 6.866487 48 H 7.050423 7.368153 8.507808 7.059157 6.142043 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990386 0.000000 20 C 2.755881 1.390624 8.133716 2.424378 0.000000 21 C 3.505460 4.151529 6.832456 4.226509 4.784597 22 C 6.653275 7.278620 1.367481 8.008332 8.548316 23 C 2.365040 2.384272 8.633721 1.386026 1.385010 24 C 7.897807 7.767528 1.475717 9.251502 9.140422 25 C 4.677915 4.178464 7.308242 5.290158 4.840814 26 C 9.121717 9.132130 2.510230 10.487127 10.499422 27 C 8.069259 7.525562 2.483456 9.376078 8.903925 28 C 10.310135 10.120152 3.780601 11.668338 11.500414 29 C 9.387511 8.690667 3.763104 10.676173 10.057465 30 C 10.430795 9.924649 4.269821 11.755861 11.302146 31 C 11.778250 11.143850 5.705175 13.088337 12.510932 32 H 2.753042 3.846052 4.310333 3.981412 4.815997 33 H 4.137737 4.473027 3.612488 5.461308 5.725209 34 H 2.924301 4.162972 4.688569 4.204468 5.161130 35 H 4.570974 3.833106 4.107388 5.593194 4.990926 36 H 3.385751 3.000767 5.355822 4.171955 3.851598 37 H 4.564671 4.627193 4.322438 5.532257 5.581771 38 H 3.997833 2.877104 4.909812 5.046633 4.191063 39 H 3.350239 1.082997 6.584815 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900479 3.399471 1.083103 42 H 3.405903 4.636691 7.082456 4.054141 5.150410 43 H 7.570228 8.315718 2.212042 8.914959 9.572485 44 H 5.562490 4.717727 8.035617 6.057853 5.271269 45 H 9.260547 9.533793 2.740514 10.626434 10.873823 46 H 7.291202 6.553961 2.671806 8.555932 7.924038 47 H 11.250141 11.155545 4.655327 12.615966 12.533512 48 H 9.712334 8.761010 4.630356 10.947205 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.881889 0.000000 23 C 4.794153 8.841909 0.000000 24 C 7.834514 2.538386 9.781427 0.000000 25 C 2.090525 7.713342 5.337667 8.010221 0.000000 26 C 8.959528 3.032860 11.088844 1.400356 9.212484 27 C 7.902152 3.763366 9.718283 1.400137 7.715910 28 C 9.988514 4.412961 12.186725 2.421563 10.029697 29 C 9.048570 4.946550 10.948251 2.421653 8.669362 30 C 10.029732 5.208996 12.124602 2.794298 9.784489 31 C 11.260956 6.620428 13.396127 4.229676 10.863991 32 H 4.832242 4.221901 4.843604 5.693701 5.970240 33 H 3.240223 3.838549 6.111541 4.607155 3.883934 34 H 2.645197 4.510094 5.149832 5.945726 4.135850 35 H 6.341662 4.878600 5.739966 4.914660 6.512260 36 H 6.020828 5.792181 4.341068 6.411269 6.495006 37 H 6.910526 4.658433 5.957322 5.393469 7.551776 38 H 3.706801 5.654394 5.090494 5.583099 3.187845 39 H 4.603485 7.258905 3.369686 7.386745 4.193918 40 H 4.714024 8.513585 2.161183 9.971235 6.017748 41 H 5.591626 9.418320 2.143918 9.810260 5.318379 42 H 1.080340 6.927811 4.875595 8.203948 3.149902 43 H 7.620462 1.079855 9.811902 2.943065 8.517491 44 H 3.134654 8.551722 5.900660 8.601808 1.080361 45 H 9.176183 2.746007 11.343091 2.161946 9.653918 46 H 7.212845 4.024195 8.803123 2.146125 6.907882 47 H 10.888799 5.076795 13.182739 3.404427 10.992140 48 H 9.315826 5.884822 11.089139 3.404744 8.698428 26 27 28 29 30 26 C 0.000000 27 C 2.413461 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788257 1.385966 2.425664 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454008 2.454574 1.435378 32 H 6.804706 6.146849 8.074008 7.525290 8.390099 33 H 5.748088 4.815020 6.820961 6.052657 6.952402 34 H 7.012025 6.349745 8.218311 7.659168 8.504245 35 H 6.209169 4.755852 7.159612 5.936227 7.043513 36 H 7.668911 6.417793 8.736816 7.656009 8.732626 37 H 6.493903 5.651924 7.607640 6.898563 7.785600 38 H 6.942353 5.169708 7.782332 6.244725 7.480569 39 H 8.779722 6.966944 9.660041 8.039437 9.332349 40 H 11.148916 10.203327 12.378841 11.530649 12.554986 41 H 11.191970 9.446558 12.120306 10.521564 11.816802 42 H 9.260715 8.437859 10.372128 9.642118 10.546230 43 H 2.930863 4.299471 4.259554 5.300436 5.284321 44 H 9.807625 8.157100 10.517468 8.991281 10.145421 45 H 1.084345 3.401881 2.131999 3.872436 3.385286 46 H 3.391877 1.083511 3.871770 2.146724 3.393942 47 H 2.147097 3.872289 1.083988 3.407473 2.157076 48 H 3.872324 2.147825 3.407448 1.084076 2.156334 31 32 33 34 35 31 C 0.000000 32 H 9.796792 0.000000 33 H 8.266301 3.314918 0.000000 34 H 9.868279 2.595272 1.778606 0.000000 35 H 8.292823 3.058508 4.276903 4.727829 0.000000 36 H 10.020029 2.493837 4.742108 4.532872 1.776047 37 H 9.104514 2.475473 4.896663 4.856704 1.774496 38 H 8.646919 4.034885 2.568280 3.478299 3.477091 39 H 10.482645 4.300055 4.508519 4.619377 3.513603 40 H 13.914142 4.513235 6.141341 4.679414 6.470438 41 H 12.962096 5.791037 6.572840 6.161505 5.545217 42 H 11.825839 4.755017 3.634098 2.541518 6.740116 43 H 6.624514 5.157612 4.669505 5.284462 5.936720 44 H 11.129579 6.907432 4.773922 5.187480 7.119731 45 H 4.583950 6.830180 6.005098 7.066091 6.642513 46 H 4.598456 5.585193 4.269228 5.814584 3.952191 47 H 2.675067 8.948872 7.736500 9.076949 8.160368 48 H 2.675715 8.056730 6.502807 8.162296 6.180778 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976551 4.813244 0.000000 39 H 3.139681 4.681541 2.399556 0.000000 40 H 4.982734 6.188877 6.023457 4.948185 0.000000 41 H 4.513167 6.280411 4.739076 2.495003 4.297512 42 H 6.247156 7.042439 4.523535 5.259573 4.309748 43 H 6.831116 5.625387 6.642796 8.316917 9.352784 44 H 7.182426 8.308150 3.712037 4.569606 6.816144 45 H 7.950362 6.657771 7.495632 9.291909 11.200523 46 H 5.623823 5.094800 4.210679 5.939494 9.435430 47 H 9.705752 8.494655 8.828919 10.721143 13.289282 48 H 7.925058 7.345187 6.299330 8.004443 11.858924 41 42 43 44 45 41 H 0.000000 42 H 6.047892 0.000000 43 H 10.461525 7.598384 0.000000 44 H 5.549829 4.165655 9.358830 0.000000 45 H 11.635807 9.355319 2.296806 10.330694 0.000000 46 H 8.422871 7.817691 4.765054 7.319291 4.294303 47 H 13.173601 11.225874 4.717129 11.489995 2.455647 48 H 10.456948 10.003107 6.316384 8.897093 4.956472 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.479268 4.302191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627754 0.0597108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4192111455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3770781527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1329 231. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000002989 -0.000001998 2 9 0.000000296 -0.000002003 -0.000000437 3 9 -0.000000279 0.000001677 0.000000235 4 8 -0.000000239 0.000001440 0.000000476 5 7 0.000000236 -0.000000768 0.000002679 6 7 0.000000111 -0.000000302 -0.000001353 7 7 -0.000000109 0.000000390 0.000003671 8 7 0.000000114 -0.000000566 0.000004757 9 7 -0.000000257 0.000001751 -0.000000276 10 6 -0.000000017 0.000000148 0.000000171 11 6 0.000000053 -0.000000345 -0.000001533 12 6 0.000000140 -0.000001067 0.000001264 13 6 -0.000000102 0.000000529 0.000000124 14 6 -0.000000190 0.000000985 -0.000002680 15 6 0.000000043 -0.000001132 -0.000001563 16 6 0.000000105 -0.000000522 -0.000000086 17 6 -0.000000293 0.000002048 0.000000440 18 6 0.000000295 -0.000001287 -0.000001461 19 6 0.000000030 -0.000000191 -0.000000099 20 6 -0.000000381 0.000002449 0.000000456 21 6 0.000000378 -0.000001579 0.000003545 22 6 0.000000417 -0.000002763 -0.000001897 23 6 -0.000000168 0.000001296 0.000000228 24 6 -0.000000004 -0.000000659 -0.000001291 25 6 0.000000011 0.000000490 0.000004783 26 6 0.000000141 -0.000001422 -0.000001638 27 6 -0.000000119 0.000000719 -0.000000560 28 6 0.000000137 -0.000000853 -0.000001303 29 6 -0.000000298 0.000001385 -0.000000402 30 6 -0.000000109 0.000000587 -0.000000737 31 6 -0.000000158 0.000001253 -0.000000499 32 1 0.000000173 -0.000001214 -0.000001919 33 1 0.000000201 -0.000001296 0.000001394 34 1 0.000000365 -0.000002239 0.000000886 35 1 -0.000000315 0.000001885 -0.000002362 36 1 -0.000000269 0.000001504 -0.000002680 37 1 -0.000000143 0.000000608 -0.000003853 38 1 -0.000000208 0.000001565 0.000001623 39 1 -0.000000432 0.000002915 0.000000612 40 1 0.000000162 -0.000001073 -0.000000285 41 1 -0.000000547 0.000003611 0.000000686 42 1 0.000000395 -0.000002510 0.000003207 43 1 0.000000544 -0.000003754 -0.000001934 44 1 -0.000000143 0.000001391 0.000005632 45 1 0.000000383 -0.000002572 -0.000002117 46 1 -0.000000194 0.000001418 -0.000000343 47 1 0.000000214 -0.000001475 -0.000001665 48 1 -0.000000373 0.000002534 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000071 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= 1.86D-11 DEPred=-3.07D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.30257137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43621559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 -0.00000 0.00000 -0.00000 -0.00000 3.29871 R2 3.24270 0.00000 0.00000 -0.00000 -0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 0.00000 0.00000 0.00000 0.00000 2.53342 R5 2.65730 0.00000 0.00000 0.00000 0.00000 2.65730 R6 1.83760 0.00000 0.00000 0.00000 0.00000 1.83760 R7 2.55742 -0.00000 0.00000 -0.00000 -0.00000 2.55742 R8 2.73884 -0.00000 0.00000 0.00000 0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 0.00000 0.00000 -0.00000 -0.00000 2.45090 R11 2.60614 -0.00000 0.00000 0.00000 0.00000 2.60614 R12 2.49814 0.00000 0.00000 -0.00000 -0.00000 2.49814 R13 2.50028 0.00000 0.00000 0.00000 0.00000 2.50028 R14 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 -0.00000 2.92711 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89529 0.00000 0.00000 -0.00000 -0.00000 2.89529 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R22 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 0.00000 0.00000 0.00000 2.63584 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 -0.00000 2.62790 R31 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R32 2.58416 -0.00000 0.00000 0.00000 0.00000 2.58416 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 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0.02467 D103 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00955 D104 -3.11859 -0.00000 0.00000 -0.00001 -0.00001 -3.11860 D105 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D106 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D107 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D108 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13631 D109 -0.00517 -0.00000 0.00000 0.00000 0.00000 -0.00517 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.12319 0.00000 0.00000 0.00001 0.00001 3.12319 D112 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01165 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D117 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D119 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D120 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D121 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D122 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-7.016949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707126 2.595508 2 9 0 -3.549906 -0.986259 1.770193 3 9 0 -6.992734 -0.953888 -1.394691 4 8 0 -0.814903 0.232493 -1.269215 5 7 0 -2.113607 2.018073 0.699695 6 7 0 1.554234 -1.055091 0.250572 7 7 0 -1.845314 2.724887 -0.422772 8 7 0 -3.653248 3.571435 0.626123 9 7 0 8.627951 0.999003 -1.668090 10 6 0 -1.513031 -0.224058 -0.137170 11 6 0 -0.879501 -1.583710 0.285843 12 6 0 -1.361786 0.816078 1.000596 13 6 0 -2.998514 -0.432729 -0.467581 14 6 0 -0.817886 -2.562546 -0.891222 15 6 0 0.487906 -1.412403 0.896623 16 6 0 -3.943216 -0.798714 0.489557 17 6 0 -3.470735 -0.253370 -1.767729 18 6 0 2.656780 -0.986628 1.076194 19 6 0 -5.286719 -0.979862 0.211877 20 6 0 -4.810252 -0.424923 -2.099537 21 6 0 -3.197493 2.528914 1.301407 22 6 0 2.414564 -1.304196 2.384049 23 6 0 -5.696307 -0.785219 -1.097864 24 6 0 3.951399 -0.574442 0.500167 25 6 0 -2.795530 3.643942 -0.420635 26 6 0 5.149784 -0.724737 1.208887 27 6 0 3.986548 -0.017744 -0.784059 28 6 0 6.354418 -0.319751 0.657020 29 6 0 5.185976 0.388725 -1.347137 30 6 0 6.375614 0.240334 -0.625637 31 6 0 7.621258 0.659695 -1.202539 32 1 0 -1.532487 -2.000860 1.057441 33 1 0 -0.306859 1.078871 1.099848 34 1 0 -1.726892 0.428168 1.950454 35 1 0 -0.157114 -2.177640 -1.668649 36 1 0 -1.813183 -2.713635 -1.315823 37 1 0 -0.436474 -3.528700 -0.552661 38 1 0 -1.008384 1.180263 -1.368682 39 1 0 -2.756865 0.021769 -2.534261 40 1 0 -5.984102 -1.260586 0.990656 41 1 0 -5.164518 -0.283282 -3.113216 42 1 0 -3.605910 2.119105 2.213760 43 1 0 3.099166 -1.311055 3.219131 44 1 0 -2.864408 4.390479 -1.198529 45 1 0 5.150978 -1.172728 2.196362 46 1 0 3.059653 0.093772 -1.333989 47 1 0 7.278022 -0.440803 1.211396 48 1 0 5.205186 0.821497 -2.340898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447067 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602026 4.266568 6.291966 0.000000 5 N 5.072381 3.497847 6.084808 2.958299 0.000000 6 N 2.560200 5.325996 8.704470 3.095228 4.806153 7 N 5.961595 4.635444 6.401090 2.826701 1.353329 8 N 7.156729 4.700228 5.976153 4.774624 2.188342 9 N 9.349090 12.808719 15.744661 9.482307 11.046537 10 C 3.851474 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113086 6.371223 2.391856 3.829769 12 C 3.662299 2.937443 6.370067 2.406594 1.449334 13 C 5.013313 2.370245 4.133392 2.419359 2.855176 14 C 3.921591 4.126954 6.400782 2.820485 5.019162 15 C 1.745602 4.153150 7.837113 3.015602 4.309851 16 C 5.232670 1.352736 3.588040 3.734034 3.365400 17 C 6.249054 3.613902 3.610313 2.745546 3.617932 18 C 2.534772 6.245366 9.960897 4.363460 5.650361 19 C 6.540174 2.333433 2.343548 4.864214 4.392520 20 C 7.397000 4.108330 2.353686 4.133334 4.590842 21 C 5.939762 3.563761 5.814010 4.190272 1.340830 22 C 1.715963 6.004400 10.143907 5.112457 5.863349 23 C 7.495017 3.587925 1.340626 4.989309 4.891360 24 C 3.982238 7.619196 11.113438 5.147766 6.598882 25 C 7.097401 5.177603 6.301218 4.034966 2.088925 26 C 4.707194 8.721701 12.420622 6.529530 7.780689 27 C 4.968486 8.016257 11.036026 4.832384 6.599846 28 C 6.081089 9.988945 13.518806 7.444093 8.784912 29 C 6.286969 9.376778 12.252585 6.003418 7.754238 30 C 6.760405 10.283992 13.443598 7.219265 8.774037 31 C 8.191664 11.676524 14.704059 8.447234 10.011557 32 H 2.776256 2.367997 6.076462 3.303956 4.076458 33 H 3.337221 3.902753 7.419956 2.566500 2.075226 34 H 3.340717 2.314407 6.389770 3.352057 2.059550 35 H 4.386979 4.975547 6.949700 2.530015 5.200089 36 H 4.788845 3.939992 5.470894 3.111014 5.151857 37 H 3.828934 4.642534 7.093886 3.847497 5.928564 38 H 5.213361 4.583196 6.353560 0.972417 2.490306 39 H 6.455401 4.491477 4.493675 2.327222 3.854540 40 H 6.946823 2.570650 2.607926 5.835830 5.080846 41 H 8.349683 5.191227 2.597194 4.752422 5.398387 42 H 5.817841 3.137383 5.825356 4.845631 2.128279 43 H 2.453019 6.812861 11.102313 6.152051 6.678597 44 H 8.044383 6.180011 6.756021 4.636196 3.129738 45 H 4.441313 8.713311 12.665437 7.041066 8.074368 46 H 4.896163 7.381645 10.107015 3.877579 5.882297 47 H 6.782585 10.856049 14.515833 8.491301 9.721656 48 H 7.107840 9.839751 12.362708 6.143037 8.015094 6 7 8 9 10 6 N 0.000000 7 N 5.128212 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687319 12.755731 0.000000 10 C 3.201417 2.981318 4.423676 10.328558 0.000000 11 C 2.490733 4.472017 5.863870 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650870 3.361908 4.202166 11.775644 1.536027 14 C 3.033656 5.406663 6.925846 10.124821 2.553497 15 C 1.296961 4.929695 6.485443 8.868651 2.546496 16 C 5.508611 4.201107 4.381886 12.881051 2.574649 17 C 5.474176 3.649783 4.515858 12.163740 2.547977 18 C 1.379111 6.024209 7.797112 6.865035 4.409205 19 C 6.841476 5.096197 4.853260 14.179854 3.864428 20 C 6.813722 4.639365 4.973807 13.520319 3.842252 21 C 6.043861 2.199906 1.323092 12.288193 3.533521 22 C 2.313860 6.500640 7.980001 7.767286 4.790537 23 C 7.379800 5.254212 5.111424 14.446210 4.328699 24 C 2.457585 6.733444 8.662264 5.389546 5.512618 25 C 6.438313 1.321959 1.355227 11.791852 4.084921 26 C 3.735703 7.968288 9.812750 4.831762 6.815837 27 C 2.839490 6.454701 8.557879 4.833002 5.541335 28 C 4.873160 8.813137 10.737582 3.509160 7.908011 29 C 4.222183 7.466669 9.599754 3.510363 6.834926 30 C 5.068685 8.590566 10.641485 2.595248 7.917384 31 C 6.469993 9.720548 11.787142 1.159870 9.238575 32 H 3.327666 4.962014 5.977803 10.939022 2.141144 33 H 2.956135 2.719299 4.199477 9.354074 2.163951 34 H 3.981890 3.304716 3.917247 10.983738 2.197569 35 H 2.805750 5.332635 7.109205 9.341757 2.828502 36 H 4.067414 5.511452 6.830747 11.087157 2.770796 37 H 3.275185 6.411635 7.883469 10.193531 3.500324 38 H 3.766404 1.995260 4.085616 9.642689 1.934789 39 H 5.244091 3.549107 4.836492 11.459463 2.711753 40 H 7.577365 5.917038 5.377191 15.022875 4.726188 41 H 7.553303 5.225388 5.579017 13.927126 4.711021 42 H 6.368415 3.227688 2.152230 12.883740 3.923955 43 H 3.356289 7.348481 8.726826 7.732319 5.806778 44 H 7.160902 2.101082 2.149990 11.991535 4.924089 45 H 4.091028 8.426113 10.123593 5.633804 7.124209 46 H 2.469212 5.640193 7.810199 5.651284 4.737386 47 H 5.836290 9.794251 11.659042 3.490958 8.896528 48 H 4.854560 7.550606 9.738441 3.492778 7.147310 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494858 0.000000 16 C 3.169237 3.087474 1.393743 3.845172 4.491900 17 C 3.563909 3.640743 1.394828 3.624661 4.910496 18 C 3.672390 4.405036 5.888328 4.292732 2.217554 19 C 4.449008 4.387776 2.448857 4.867462 5.831147 20 C 4.741690 4.800295 2.438388 4.687051 6.166245 21 C 4.828885 2.528658 3.455466 6.032671 5.411099 22 C 3.915542 4.546463 6.180022 4.770701 2.436423 23 C 5.074825 5.075013 2.792774 5.196208 6.528080 24 C 4.939854 5.514881 7.018398 5.351131 3.585406 25 C 5.612363 3.474526 4.081992 6.530928 6.171122 26 C 6.159718 6.694627 8.324096 6.587949 4.722657 27 C 5.222584 5.699555 7.004532 5.437839 4.124350 28 C 7.352887 7.806917 9.420978 7.672622 5.972207 29 C 6.583854 6.969051 8.272502 6.705536 5.509118 30 C 7.536221 7.927388 9.399589 7.724837 6.301898 31 C 8.916898 9.250586 10.701081 9.038745 7.719118 32 H 1.093512 2.822678 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181558 2.622861 34 H 2.745297 1.089040 2.864448 4.224428 3.066528 35 H 2.166711 4.187894 3.544127 1.090488 2.753591 36 H 2.171135 4.245991 2.706854 1.092579 3.447193 37 H 2.163874 4.705944 4.019493 1.092498 2.726466 38 H 3.223912 2.423015 2.715575 3.777946 3.753986 39 H 3.749005 3.882317 2.129819 3.624624 4.935216 40 H 5.163150 5.067389 3.424257 5.650341 6.474471 41 H 5.621929 5.709012 3.422469 5.387533 7.021654 42 H 4.986081 2.864566 3.751050 6.271511 5.564686 43 H 4.950587 5.417258 7.179485 5.814166 3.496139 44 H 6.467932 4.457618 4.880124 7.254464 7.021475 45 H 6.339217 6.913849 8.605720 6.862369 4.846752 46 H 4.577635 5.051845 6.142415 4.720951 3.722644 47 H 8.289033 8.733296 10.412791 8.629398 6.866495 48 H 7.050405 7.368225 8.507826 7.059087 6.142034 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505468 4.151549 6.832443 4.226518 4.784618 22 C 6.653269 7.278615 1.367481 8.008327 8.548312 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677908 4.178469 7.308239 5.290148 4.840814 26 C 9.121707 9.132128 2.510231 10.487121 10.499422 27 C 8.069273 7.525570 2.483457 9.376090 8.903931 28 C 10.310127 10.120150 3.780602 11.668332 11.500414 29 C 9.387524 8.690674 3.763105 10.676184 10.057470 30 C 10.430797 9.924651 4.269823 11.755864 11.302148 31 C 11.778252 11.143852 5.705177 13.088339 12.510934 32 H 2.753046 3.846051 4.310334 3.981416 4.815997 33 H 4.137737 4.473027 3.612479 5.461308 5.725208 34 H 2.924303 4.162975 4.688557 4.204470 5.161134 35 H 4.570980 3.833107 4.107392 5.593201 4.990929 36 H 3.385759 3.000767 5.355826 4.171965 3.851602 37 H 4.564678 4.627193 4.322443 5.532267 5.581774 38 H 3.997829 2.877101 4.909813 5.046629 4.191059 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405923 4.636719 7.082438 4.054165 5.150441 43 H 7.570219 8.315712 2.212044 8.914950 9.572479 44 H 5.562480 4.717728 8.035618 6.057838 5.271264 45 H 9.260531 9.533791 2.740517 10.626425 10.873825 46 H 7.291229 6.553976 2.671807 8.555952 7.924047 47 H 11.250125 11.155540 4.655328 12.615956 12.533511 48 H 9.712354 8.761020 4.630357 10.947221 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881862 0.000000 23 C 4.794168 8.841905 0.000000 24 C 7.834504 2.538388 9.781429 0.000000 25 C 2.090524 7.713326 5.337660 8.010224 0.000000 26 C 8.959455 3.032854 11.088843 1.400356 9.212421 27 C 7.902220 3.763376 9.718291 1.400137 7.715997 28 C 9.988450 4.412959 12.186724 2.421563 10.029644 29 C 9.048632 4.946560 10.948258 2.421653 8.669445 30 C 10.029730 5.209001 12.124604 2.794300 9.784501 31 C 11.260955 6.620434 13.396129 4.229677 10.864004 32 H 4.832247 4.221901 4.843606 5.693701 5.970241 33 H 3.240218 3.838532 6.111539 4.607149 3.883934 34 H 2.645196 4.510072 5.149835 5.945717 4.135850 35 H 6.341671 4.878606 5.739973 4.914660 6.512265 36 H 6.020841 5.792186 4.341076 6.411269 6.495010 37 H 6.910534 4.658444 5.957330 5.393470 7.551779 38 H 3.706809 5.654388 5.090489 5.583102 3.187852 39 H 4.603507 7.258901 3.369686 7.386747 4.193930 40 H 4.714028 8.513580 2.161183 9.971236 6.017734 41 H 5.591648 9.418316 2.143918 9.810263 5.318382 42 H 1.080340 6.927777 4.875624 8.203933 3.149902 43 H 7.620429 1.079855 9.811895 2.943070 8.517472 44 H 3.134653 8.551709 5.900647 8.601815 1.080361 45 H 9.176059 2.745992 11.343089 2.161947 9.653806 46 H 7.212982 4.024210 8.803136 2.146125 6.908045 47 H 10.888697 5.076788 13.182735 3.404427 10.992048 48 H 9.315937 5.884834 11.089149 3.404744 8.698567 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788255 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454009 2.454574 1.435378 32 H 6.804716 6.146839 8.074016 7.525281 8.390099 33 H 5.748029 4.815082 6.820913 6.052708 6.952402 34 H 7.011974 6.349787 8.218268 7.659204 8.504242 35 H 6.209211 4.755795 7.159646 5.936178 7.043508 36 H 7.668949 6.417748 8.736847 7.655968 8.732622 37 H 6.493961 5.651857 7.607686 6.898504 7.785594 38 H 6.942328 5.169754 7.782311 6.244765 7.480575 39 H 8.779722 6.966950 9.660041 8.039443 9.332352 40 H 11.148908 10.203339 12.378835 11.530661 12.554988 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260636 8.437918 10.372058 9.642171 10.546221 43 H 2.930850 4.299492 4.259549 5.300456 5.284331 44 H 9.807566 8.157194 10.517418 8.991373 10.145438 45 H 1.084345 3.401881 2.131997 3.872434 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314921 0.000000 34 H 9.868277 2.595273 1.778606 0.000000 35 H 8.292816 3.058508 4.276899 4.727827 0.000000 36 H 10.020023 2.493837 4.742107 4.532873 1.776047 37 H 9.104507 2.475474 4.896662 4.856704 1.774496 38 H 8.646926 4.034885 2.568279 3.478299 3.477089 39 H 10.482647 4.300053 4.508519 4.619380 3.513600 40 H 13.914144 4.513240 6.141340 4.679416 6.470447 41 H 12.962097 5.791036 6.572839 6.161508 5.545219 42 H 11.825831 4.755025 3.634092 2.541516 6.740127 43 H 6.624525 5.157610 4.669487 5.284437 5.936727 44 H 11.129598 6.907433 4.773923 5.187479 7.119736 45 H 4.583948 6.830202 6.005000 7.066006 6.642590 46 H 4.598456 5.585174 4.269354 5.814671 3.952075 47 H 2.675068 8.948885 7.736425 9.076882 8.160423 48 H 2.675714 8.056715 6.502893 8.162360 6.180696 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139675 4.681537 2.399556 0.000000 40 H 4.982747 6.188889 6.023453 4.948185 0.000000 41 H 4.513168 6.280413 4.739073 2.495003 4.297512 42 H 6.247176 7.042451 4.523545 5.259600 4.309766 43 H 6.831121 5.625399 6.642790 8.316913 9.352775 44 H 7.182428 8.308153 3.712043 4.569614 6.816125 45 H 7.950433 6.657879 7.495589 9.291911 11.200511 46 H 5.623735 5.094672 4.210771 5.939505 9.435452 47 H 9.705802 8.494730 8.828883 10.721141 13.289269 48 H 7.924988 7.345089 6.299395 8.004450 11.858941 41 42 43 44 45 41 H 0.000000 42 H 6.047924 0.000000 43 H 10.461520 7.598343 0.000000 44 H 5.549826 4.165655 9.358815 0.000000 45 H 11.635815 9.355189 2.296764 10.330584 0.000000 46 H 8.422874 7.817815 4.765082 7.319462 4.294304 47 H 13.173605 11.225767 4.717115 11.489904 2.455643 48 H 10.456949 10.003205 6.316409 8.897246 4.956471 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479266 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4191279355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.3769949769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-64571.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -1794.99363470 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 0.000000510 -0.000003045 -0.000001976 2 9 0.000000323 -0.000001990 -0.000000424 3 9 -0.000000206 0.000001656 0.000000265 4 8 -0.000000200 0.000001430 0.000000521 5 7 0.000000098 -0.000000817 0.000002793 6 7 -0.000000092 -0.000000379 -0.000001499 7 7 0.000000080 0.000000565 0.000003667 8 7 0.000000099 -0.000000730 0.000004896 9 7 -0.000000246 0.000001748 -0.000000297 10 6 -0.000000035 0.000000215 0.000000086 11 6 0.000000086 -0.000000435 -0.000001536 12 6 0.000000159 -0.000001097 0.000001311 13 6 -0.000000042 0.000000557 0.000000177 14 6 -0.000000173 0.000001038 -0.000002675 15 6 0.000000172 -0.000000955 -0.000001577 16 6 0.000000024 -0.000000525 -0.000000145 17 6 -0.000000308 0.000002023 0.000000438 18 6 0.000000061 -0.000001365 -0.000001575 19 6 0.000000111 -0.000000207 -0.000000026 20 6 -0.000000361 0.000002448 0.000000459 21 6 0.000000289 -0.000001519 0.000003589 22 6 0.000000356 -0.000002728 -0.000001611 23 6 -0.000000286 0.000001305 0.000000190 24 6 0.000000203 -0.000000618 -0.000001181 25 6 -0.000000034 0.000000487 0.000004581 26 6 0.000000268 -0.000001557 -0.000001583 27 6 -0.000000140 0.000000885 -0.000000653 28 6 0.000000164 -0.000000877 -0.000001437 29 6 -0.000000146 0.000001513 -0.000000386 30 6 -0.000000079 0.000000598 -0.000000770 31 6 -0.000000345 0.000001187 -0.000000406 32 1 0.000000150 -0.000001222 -0.000001935 33 1 0.000000199 -0.000001290 0.000001404 34 1 0.000000360 -0.000002230 0.000000867 35 1 -0.000000330 0.000001864 -0.000002346 36 1 -0.000000253 0.000001509 -0.000002671 37 1 -0.000000156 0.000000611 -0.000003832 38 1 -0.000000253 0.000001514 0.000001603 39 1 -0.000000431 0.000002930 0.000000617 40 1 0.000000142 -0.000001080 -0.000000296 41 1 -0.000000547 0.000003600 0.000000678 42 1 0.000000461 -0.000002508 0.000003102 43 1 0.000000568 -0.000003758 -0.000001940 44 1 -0.000000118 0.000001410 0.000005607 45 1 0.000000368 -0.000002643 -0.000002189 46 1 -0.000000266 0.000001463 -0.000000331 47 1 0.000000200 -0.000001544 -0.000001700 48 1 -0.000000402 0.000002563 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000001546 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 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= 2.09D-11 DEPred=-7.02D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00297 0.00449 0.00499 0.00724 Eigenvalues --- 0.00916 0.01022 0.01223 0.01502 0.01547 Eigenvalues --- 0.01747 0.01882 0.01993 0.02100 0.02111 Eigenvalues --- 0.02152 0.02171 0.02190 0.02199 0.02210 Eigenvalues --- 0.02213 0.02218 0.02240 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02375 0.02479 Eigenvalues --- 0.02534 0.02776 0.03208 0.03791 0.03997 Eigenvalues --- 0.05038 0.05247 0.05343 0.05581 0.05621 Eigenvalues --- 0.05698 0.06017 0.06435 0.06745 0.07196 Eigenvalues --- 0.07919 0.08524 0.08600 0.09344 0.12486 Eigenvalues --- 0.14554 0.15407 0.15416 0.15936 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16039 0.16113 0.16191 0.16394 0.17156 Eigenvalues --- 0.17751 0.19488 0.20944 0.22003 0.22182 Eigenvalues --- 0.22823 0.23238 0.23307 0.24061 0.24267 Eigenvalues --- 0.24318 0.24824 0.24903 0.25081 0.25188 Eigenvalues --- 0.25796 0.25988 0.26430 0.26949 0.27520 Eigenvalues --- 0.28884 0.29353 0.29853 0.31080 0.32352 Eigenvalues --- 0.32709 0.32867 0.33828 0.34516 0.34546 Eigenvalues --- 0.34633 0.34681 0.34871 0.35073 0.35156 Eigenvalues --- 0.35486 0.35501 0.35510 0.35646 0.35708 Eigenvalues --- 0.35745 0.35824 0.36033 0.36091 0.36370 Eigenvalues --- 0.36501 0.40368 0.41675 0.42158 0.42725 Eigenvalues --- 0.43184 0.43517 0.44764 0.46053 0.46507 Eigenvalues --- 0.46751 0.47002 0.47570 0.47786 0.47925 Eigenvalues --- 0.48305 0.49064 0.49762 0.50277 0.52185 Eigenvalues --- 0.52516 0.53539 0.55066 0.56470 0.61327 Eigenvalues --- 0.64255 0.65944 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.40276874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56203 0.43797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29871 0.00000 0.00000 0.00000 0.00000 3.29871 R2 3.24270 -0.00000 0.00000 0.00000 0.00000 3.24270 R3 2.55630 -0.00000 0.00000 -0.00000 -0.00000 2.55630 R4 2.53342 -0.00000 -0.00000 0.00000 -0.00000 2.53342 R5 2.65730 -0.00000 -0.00000 0.00000 -0.00000 2.65730 R6 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R7 2.55742 0.00000 0.00000 -0.00000 0.00000 2.55742 R8 2.73884 -0.00000 -0.00000 -0.00000 -0.00000 2.73884 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45090 -0.00000 0.00000 -0.00000 0.00000 2.45090 R11 2.60614 0.00000 -0.00000 0.00000 -0.00000 2.60614 R12 2.49814 0.00000 0.00000 0.00000 0.00000 2.49814 R13 2.50028 0.00000 -0.00000 0.00000 0.00000 2.50028 R14 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.94516 0.00000 -0.00000 0.00000 0.00000 2.94516 R17 2.92711 0.00000 0.00000 -0.00000 0.00000 2.92711 R18 2.90267 -0.00000 -0.00000 0.00000 0.00000 2.90267 R19 2.89529 -0.00000 0.00000 -0.00000 0.00000 2.89529 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R22 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.63379 -0.00000 0.00000 -0.00000 -0.00000 2.63379 R25 2.63584 -0.00000 -0.00000 0.00000 0.00000 2.63584 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R28 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06452 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.62790 0.00000 0.00000 -0.00000 0.00000 2.62790 R31 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R32 2.58416 0.00000 -0.00000 0.00000 -0.00000 2.58416 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R35 2.04549 0.00000 0.00000 -0.00000 0.00000 2.04549 R36 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R37 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64629 0.00000 -0.00000 0.00000 -0.00000 2.64629 R41 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R42 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R43 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R44 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04912 R45 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R46 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R47 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R48 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R49 2.64415 -0.00000 0.00000 -0.00000 0.00000 2.64415 R50 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R51 2.71247 -0.00000 0.00000 -0.00000 -0.00000 2.71247 A1 1.56153 0.00000 0.00000 0.00000 0.00000 1.56153 A2 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A3 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A4 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A5 2.26807 -0.00000 -0.00000 0.00000 -0.00000 2.26807 A6 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A7 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A8 1.79093 0.00000 0.00000 0.00000 0.00000 1.79093 A9 1.87543 -0.00000 0.00000 0.00000 0.00000 1.87543 A10 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92492 0.00000 0.00000 0.00000 0.00000 1.92492 A13 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A14 1.92161 -0.00000 -0.00000 -0.00000 -0.00000 1.92161 A15 1.94463 -0.00000 0.00000 -0.00000 -0.00000 1.94463 A16 1.96014 0.00000 0.00000 -0.00000 0.00000 1.96014 A17 1.85624 -0.00000 -0.00000 0.00000 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2.07713 -0.00000 -0.00000 0.00000 -0.00000 2.07713 A74 2.09894 0.00000 0.00000 -0.00000 0.00000 2.09894 A75 2.08875 0.00000 -0.00000 -0.00000 -0.00000 2.08875 A76 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A77 2.09487 0.00000 -0.00000 -0.00000 -0.00000 2.09487 A78 2.08885 -0.00000 -0.00000 0.00000 -0.00000 2.08885 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A81 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A82 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 A85 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D1 0.00687 -0.00000 -0.00000 0.00000 0.00000 0.00687 D2 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D3 -0.00545 0.00000 -0.00000 -0.00000 -0.00000 -0.00545 D4 3.12243 0.00000 -0.00000 0.00000 -0.00000 3.12243 D5 -2.84004 -0.00000 0.00000 0.00000 0.00000 -2.84003 D6 -0.75447 0.00000 0.00000 0.00000 0.00000 -0.75446 D7 1.35949 0.00000 0.00000 0.00000 0.00000 1.35949 D8 3.03701 -0.00000 -0.00000 -0.00000 -0.00000 3.03700 D9 0.01030 -0.00000 -0.00000 -0.00000 -0.00000 0.01030 D10 -1.02912 -0.00000 -0.00000 -0.00000 -0.00001 -1.02912 D11 1.05639 -0.00000 -0.00000 -0.00000 -0.00001 1.05639 D12 3.12032 -0.00000 -0.00000 -0.00000 -0.00001 3.12031 D13 1.97103 -0.00000 -0.00001 -0.00000 -0.00001 1.97102 D14 -2.22665 -0.00000 -0.00001 -0.00000 -0.00001 -2.22665 D15 -0.16272 -0.00000 -0.00001 -0.00000 -0.00001 -0.16273 D16 -0.01651 0.00000 -0.00000 -0.00000 -0.00000 -0.01651 D17 3.13111 -0.00000 0.00000 0.00000 0.00000 3.13111 D18 -3.02845 0.00000 0.00000 0.00000 0.00000 -3.02845 D19 0.11916 0.00000 0.00000 0.00000 0.00000 0.11916 D20 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D21 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D22 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D23 -3.12649 -0.00000 0.00000 -0.00000 0.00000 -3.12649 D24 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D25 3.13512 -0.00000 -0.00000 -0.00000 -0.00000 3.13511 D26 0.01466 -0.00000 0.00000 0.00000 0.00000 0.01466 D27 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D28 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D30 -0.91639 0.00000 -0.00000 -0.00000 -0.00000 -0.91639 D31 1.25402 -0.00000 -0.00000 -0.00000 -0.00000 1.25402 D32 -2.98332 0.00000 -0.00000 -0.00000 -0.00000 -2.98333 D33 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D34 -0.81661 -0.00000 -0.00000 -0.00000 -0.00000 -0.81662 D35 1.22922 -0.00000 -0.00000 -0.00000 -0.00000 1.22922 D36 1.17953 -0.00000 -0.00000 -0.00000 -0.00000 1.17953 D37 -2.93324 -0.00000 -0.00000 -0.00000 -0.00000 -2.93324 D38 -0.88740 0.00000 -0.00000 -0.00000 -0.00000 -0.88740 D39 1.23226 -0.00000 -0.00000 -0.00000 -0.00000 1.23226 D40 -0.85180 -0.00000 -0.00000 -0.00000 -0.00000 -0.85180 D41 -2.95877 -0.00000 -0.00000 -0.00000 -0.00000 -2.95877 D42 -2.99638 0.00000 -0.00000 -0.00000 -0.00000 -2.99638 D43 1.20275 0.00000 -0.00000 -0.00000 -0.00000 1.20274 D44 -0.90422 0.00000 -0.00000 -0.00000 -0.00000 -0.90423 D45 -0.88652 -0.00000 -0.00000 -0.00000 -0.00000 -0.88652 D46 -2.97058 -0.00000 -0.00000 -0.00000 -0.00000 -2.97058 D47 1.20564 -0.00000 -0.00000 -0.00000 -0.00000 1.20563 D48 -3.06736 -0.00000 -0.00000 -0.00000 -0.00000 -3.06736 D49 0.06872 -0.00000 -0.00000 -0.00000 -0.00000 0.06872 D50 1.15333 0.00000 -0.00000 -0.00000 -0.00000 1.15333 D51 -1.99377 0.00000 -0.00000 -0.00000 -0.00000 -1.99377 D52 -0.96529 -0.00000 -0.00000 -0.00000 -0.00000 -0.96530 D53 2.17079 -0.00000 -0.00000 -0.00000 -0.00000 2.17079 D54 1.11844 0.00000 0.00000 0.00000 0.00000 1.11844 D55 -0.98365 0.00000 -0.00000 0.00000 0.00000 -0.98365 D56 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D57 -1.07129 -0.00000 -0.00000 0.00000 0.00000 -1.07129 D58 3.10981 -0.00000 -0.00000 0.00000 0.00000 3.10981 D59 1.02152 -0.00000 -0.00000 0.00000 0.00000 1.02152 D60 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D61 1.05743 -0.00000 -0.00000 0.00000 0.00000 1.05743 D62 -1.03086 0.00000 -0.00000 0.00000 0.00000 -1.03086 D63 1.93037 0.00000 0.00001 -0.00000 0.00000 1.93037 D64 -1.22047 0.00000 0.00000 -0.00000 0.00000 -1.22047 D65 -2.17191 0.00000 0.00001 -0.00000 0.00000 -2.17191 D66 0.96044 -0.00000 0.00000 -0.00000 0.00000 0.96044 D67 -0.10450 0.00000 0.00001 -0.00000 0.00000 -0.10450 D68 3.02785 -0.00000 0.00000 -0.00000 0.00000 3.02785 D69 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D70 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D71 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D72 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D73 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D74 0.01549 -0.00000 -0.00000 0.00000 -0.00000 0.01549 D75 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D76 -3.13127 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D77 3.13835 0.00000 -0.00000 -0.00000 -0.00000 3.13835 D78 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D80 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D81 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D82 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D83 3.13444 -0.00000 -0.00000 0.00000 -0.00000 3.13444 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12317 -0.00000 0.00000 -0.00000 0.00000 -3.12317 D87 3.13048 0.00000 -0.00000 0.00000 -0.00000 3.13048 D88 0.00401 0.00000 0.00000 -0.00000 0.00000 0.00402 D89 -2.92766 0.00000 0.00005 -0.00000 0.00005 -2.92761 D90 0.21562 0.00000 0.00005 -0.00000 0.00004 0.21566 D91 0.22886 0.00000 0.00005 -0.00000 0.00005 0.22891 D92 -2.91105 0.00000 0.00005 -0.00000 0.00005 -2.91100 D93 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D96 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D97 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D98 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D99 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D100 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D101 -3.13036 -0.00000 -0.00000 -0.00000 -0.00000 -3.13036 D102 0.02467 -0.00000 0.00000 -0.00000 0.00000 0.02467 D103 0.00955 -0.00000 0.00000 -0.00000 0.00000 0.00955 D104 -3.11860 0.00000 0.00000 0.00000 0.00000 -3.11860 D105 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D106 -0.00693 0.00000 -0.00000 0.00000 -0.00000 -0.00693 D107 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D108 3.13631 -0.00000 -0.00000 -0.00000 -0.00000 3.13630 D109 -0.00517 0.00000 -0.00000 0.00000 -0.00000 -0.00517 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.12319 -0.00000 -0.00000 -0.00000 -0.00000 3.12319 D112 -0.01165 -0.00000 -0.00000 -0.00000 -0.00000 -0.01165 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D117 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D118 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D119 3.13349 -0.00000 -0.00000 -0.00000 -0.00000 3.13349 D120 -0.00518 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D121 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D122 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D123 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D124 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.362167D-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) 1.7456 -DE/DX = 0.0 ! ! R2 R(1,22) 1.716 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3527 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3406 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4062 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9724 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3533 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4493 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.297 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3791 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3231 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3552 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5585 -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) 1.5074 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0935 -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) 1.3937 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3906 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4004 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4001 -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) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4354 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4692 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4582 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.166 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4803 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9509 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8861 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6656 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6128 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4541 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9559 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5527 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2897 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4502 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.419 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3079 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3548 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3293 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8076 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4058 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7174 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6933 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6126 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8313 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6378 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2938 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9197 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6937 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3859 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2776 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5041 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9348 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8895 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7556 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4316 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7745 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1031 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1205 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3055 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0072 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6863 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1849 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9858 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8279 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7984 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.786 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4107 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2672 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0035 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7292 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.409 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4826 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1083 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4634 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6877 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8479 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0702 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9634 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9609 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5107 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4231 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0662 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5488 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.413 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0382 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7699 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6726 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5567 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.736 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4091 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8505 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7285 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0108 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2606 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6764 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2949 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0275 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6822 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3206 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9971 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1366 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8897 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9735 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9779 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9614 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3939 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.9203 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3121 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9022 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.7218 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.2274 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.8933 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0075 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5902 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.9644 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5266 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.7806 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9311 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.5779 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.3238 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9459 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3991 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5174 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8275 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3557 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.8599 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1074 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1344 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0609 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6288 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.84 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5228 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4819 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.835 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5055 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.8501 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.932 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1444 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7887 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.4292 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.5819 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0624 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8446 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.6032 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.8047 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.5252 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.6799 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.9121 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.8084 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7937 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2017 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0778 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.7468 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.9374 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.081 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.2347 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.3074 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3769 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.082 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3587 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.009 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3802 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1791 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5288 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9729 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5863 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0639 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6021 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9278 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4411 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.029 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9872 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4829 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2035 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.4333 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9004 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2637 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5472 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8873 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1569 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4086 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8145 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0934 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.17 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7379 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0326 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9594 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5902 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4017 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1893 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9442 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3635 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2301 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.7398 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.3566 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1154 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7882 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9886 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0389 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0814 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9461 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8921 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1357 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1159 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8563 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3565 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4137 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5474 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6824 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4758 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.397 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4302 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.697 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.296 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9093 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9456 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6677 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.064 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.828 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9352 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0432 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0785 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9109 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5358 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2966 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1938 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9739 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9139 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760037 -1.707126 2.595508 2 9 0 -3.549906 -0.986259 1.770193 3 9 0 -6.992734 -0.953888 -1.394691 4 8 0 -0.814903 0.232493 -1.269215 5 7 0 -2.113607 2.018073 0.699695 6 7 0 1.554234 -1.055091 0.250572 7 7 0 -1.845314 2.724887 -0.422772 8 7 0 -3.653248 3.571435 0.626123 9 7 0 8.627951 0.999003 -1.668090 10 6 0 -1.513031 -0.224058 -0.137170 11 6 0 -0.879501 -1.583710 0.285843 12 6 0 -1.361786 0.816078 1.000596 13 6 0 -2.998514 -0.432729 -0.467581 14 6 0 -0.817886 -2.562546 -0.891222 15 6 0 0.487906 -1.412403 0.896623 16 6 0 -3.943216 -0.798714 0.489557 17 6 0 -3.470735 -0.253370 -1.767729 18 6 0 2.656780 -0.986628 1.076194 19 6 0 -5.286719 -0.979862 0.211877 20 6 0 -4.810252 -0.424923 -2.099537 21 6 0 -3.197493 2.528914 1.301407 22 6 0 2.414564 -1.304196 2.384049 23 6 0 -5.696307 -0.785219 -1.097864 24 6 0 3.951399 -0.574442 0.500167 25 6 0 -2.795530 3.643942 -0.420635 26 6 0 5.149784 -0.724737 1.208887 27 6 0 3.986548 -0.017744 -0.784059 28 6 0 6.354418 -0.319751 0.657020 29 6 0 5.185976 0.388725 -1.347137 30 6 0 6.375614 0.240334 -0.625637 31 6 0 7.621258 0.659695 -1.202539 32 1 0 -1.532487 -2.000860 1.057441 33 1 0 -0.306859 1.078871 1.099848 34 1 0 -1.726892 0.428168 1.950454 35 1 0 -0.157114 -2.177640 -1.668649 36 1 0 -1.813183 -2.713635 -1.315823 37 1 0 -0.436474 -3.528700 -0.552661 38 1 0 -1.008384 1.180263 -1.368682 39 1 0 -2.756865 0.021769 -2.534261 40 1 0 -5.984102 -1.260586 0.990656 41 1 0 -5.164518 -0.283282 -3.113216 42 1 0 -3.605910 2.119105 2.213760 43 1 0 3.099166 -1.311055 3.219131 44 1 0 -2.864408 4.390479 -1.198529 45 1 0 5.150978 -1.172728 2.196362 46 1 0 3.059653 0.093772 -1.333989 47 1 0 7.278022 -0.440803 1.211396 48 1 0 5.205186 0.821497 -2.340898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447067 0.000000 3 F 8.751829 4.676601 0.000000 4 O 4.602026 4.266568 6.291966 0.000000 5 N 5.072381 3.497847 6.084808 2.958299 0.000000 6 N 2.560200 5.325996 8.704470 3.095228 4.806153 7 N 5.961595 4.635444 6.401090 2.826701 1.353329 8 N 7.156729 4.700228 5.976153 4.774624 2.188342 9 N 9.349090 12.808719 15.744661 9.482307 11.046537 10 C 3.851474 2.892723 5.669318 1.406182 2.467425 11 C 2.835114 3.113086 6.371223 2.391856 3.829769 12 C 3.662299 2.937443 6.370067 2.406594 1.449334 13 C 5.013313 2.370245 4.133392 2.419359 2.855176 14 C 3.921591 4.126954 6.400782 2.820485 5.019162 15 C 1.745602 4.153150 7.837113 3.015602 4.309851 16 C 5.232670 1.352736 3.588040 3.734034 3.365400 17 C 6.249054 3.613902 3.610313 2.745546 3.617932 18 C 2.534772 6.245366 9.960897 4.363460 5.650361 19 C 6.540174 2.333433 2.343548 4.864214 4.392520 20 C 7.397000 4.108330 2.353686 4.133334 4.590842 21 C 5.939762 3.563761 5.814010 4.190272 1.340830 22 C 1.715963 6.004400 10.143907 5.112457 5.863349 23 C 7.495017 3.587925 1.340626 4.989309 4.891360 24 C 3.982238 7.619196 11.113438 5.147766 6.598882 25 C 7.097401 5.177603 6.301218 4.034966 2.088925 26 C 4.707194 8.721701 12.420622 6.529530 7.780689 27 C 4.968486 8.016257 11.036026 4.832384 6.599846 28 C 6.081089 9.988945 13.518806 7.444093 8.784912 29 C 6.286969 9.376778 12.252585 6.003418 7.754238 30 C 6.760405 10.283992 13.443598 7.219265 8.774037 31 C 8.191664 11.676524 14.704059 8.447234 10.011557 32 H 2.776256 2.367997 6.076462 3.303956 4.076458 33 H 3.337221 3.902753 7.419956 2.566500 2.075226 34 H 3.340717 2.314407 6.389770 3.352057 2.059550 35 H 4.386979 4.975547 6.949700 2.530015 5.200089 36 H 4.788845 3.939992 5.470894 3.111014 5.151857 37 H 3.828934 4.642534 7.093886 3.847497 5.928564 38 H 5.213361 4.583196 6.353560 0.972417 2.490306 39 H 6.455401 4.491477 4.493675 2.327222 3.854540 40 H 6.946823 2.570650 2.607926 5.835830 5.080846 41 H 8.349683 5.191227 2.597194 4.752422 5.398387 42 H 5.817841 3.137383 5.825356 4.845631 2.128279 43 H 2.453019 6.812861 11.102313 6.152051 6.678597 44 H 8.044383 6.180011 6.756021 4.636196 3.129738 45 H 4.441313 8.713311 12.665437 7.041066 8.074368 46 H 4.896163 7.381645 10.107015 3.877579 5.882297 47 H 6.782585 10.856049 14.515833 8.491301 9.721656 48 H 7.107840 9.839751 12.362708 6.143037 8.015094 6 7 8 9 10 6 N 0.000000 7 N 5.128212 0.000000 8 N 6.975934 2.255094 0.000000 9 N 7.611704 10.687319 12.755731 0.000000 10 C 3.201417 2.981318 4.423676 10.328558 0.000000 11 C 2.490733 4.472017 5.863870 10.043900 1.558509 12 C 3.544994 2.429676 3.603195 10.341673 1.548958 13 C 4.650870 3.361908 4.202166 11.775644 1.536027 14 C 3.033656 5.406663 6.925846 10.124821 2.553497 15 C 1.296961 4.929695 6.485443 8.868651 2.546496 16 C 5.508611 4.201107 4.381886 12.881051 2.574649 17 C 5.474176 3.649783 4.515858 12.163740 2.547977 18 C 1.379111 6.024209 7.797112 6.865035 4.409205 19 C 6.841476 5.096197 4.853260 14.179854 3.864428 20 C 6.813722 4.639365 4.973807 13.520319 3.842252 21 C 6.043861 2.199906 1.323092 12.288193 3.533521 22 C 2.313860 6.500640 7.980001 7.767286 4.790537 23 C 7.379800 5.254212 5.111424 14.446210 4.328699 24 C 2.457585 6.733444 8.662264 5.389546 5.512618 25 C 6.438313 1.321959 1.355227 11.791852 4.084921 26 C 3.735703 7.968288 9.812750 4.831762 6.815837 27 C 2.839490 6.454701 8.557879 4.833002 5.541335 28 C 4.873160 8.813137 10.737582 3.509160 7.908011 29 C 4.222183 7.466669 9.599754 3.510363 6.834926 30 C 5.068685 8.590566 10.641485 2.595248 7.917384 31 C 6.469993 9.720548 11.787142 1.159870 9.238575 32 H 3.327666 4.962014 5.977803 10.939022 2.141144 33 H 2.956135 2.719299 4.199477 9.354074 2.163951 34 H 3.981890 3.304716 3.917247 10.983738 2.197569 35 H 2.805750 5.332635 7.109205 9.341757 2.828502 36 H 4.067414 5.511452 6.830747 11.087157 2.770796 37 H 3.275185 6.411635 7.883469 10.193531 3.500324 38 H 3.766404 1.995260 4.085616 9.642689 1.934789 39 H 5.244091 3.549107 4.836492 11.459463 2.711753 40 H 7.577365 5.917038 5.377191 15.022875 4.726188 41 H 7.553303 5.225388 5.579017 13.927126 4.711021 42 H 6.368415 3.227688 2.152230 12.883740 3.923955 43 H 3.356289 7.348481 8.726826 7.732319 5.806778 44 H 7.160902 2.101082 2.149990 11.991535 4.924089 45 H 4.091028 8.426113 10.123593 5.633804 7.124209 46 H 2.469212 5.640193 7.810199 5.651284 4.737386 47 H 5.836290 9.794251 11.659042 3.490958 8.896528 48 H 4.854560 7.550606 9.738441 3.492778 7.147310 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526385 2.528625 0.000000 14 C 1.532123 3.910231 3.077456 0.000000 15 C 1.507383 2.897983 3.869876 2.494858 0.000000 16 C 3.169237 3.087474 1.393743 3.845172 4.491900 17 C 3.563909 3.640743 1.394828 3.624661 4.910496 18 C 3.672390 4.405036 5.888328 4.292732 2.217554 19 C 4.449008 4.387776 2.448857 4.867462 5.831147 20 C 4.741690 4.800295 2.438388 4.687051 6.166245 21 C 4.828885 2.528658 3.455466 6.032671 5.411099 22 C 3.915542 4.546463 6.180022 4.770701 2.436423 23 C 5.074825 5.075013 2.792774 5.196208 6.528080 24 C 4.939854 5.514881 7.018398 5.351131 3.585406 25 C 5.612363 3.474526 4.081992 6.530928 6.171122 26 C 6.159718 6.694627 8.324096 6.587949 4.722657 27 C 5.222584 5.699555 7.004532 5.437839 4.124350 28 C 7.352887 7.806917 9.420978 7.672622 5.972207 29 C 6.583854 6.969051 8.272502 6.705536 5.509118 30 C 7.536221 7.927388 9.399589 7.724837 6.301898 31 C 8.916898 9.250586 10.701081 9.038745 7.719118 32 H 1.093512 2.822678 2.633242 2.150218 2.110482 33 H 2.842509 1.091687 3.462192 4.181558 2.622861 34 H 2.745297 1.089040 2.864448 4.224428 3.066528 35 H 2.166711 4.187894 3.544127 1.090488 2.753591 36 H 2.171135 4.245991 2.706854 1.092579 3.447193 37 H 2.163874 4.705944 4.019493 1.092498 2.726466 38 H 3.223912 2.423015 2.715575 3.777946 3.753986 39 H 3.749005 3.882317 2.129819 3.624624 4.935216 40 H 5.163150 5.067389 3.424257 5.650341 6.474471 41 H 5.621929 5.709012 3.422469 5.387533 7.021654 42 H 4.986081 2.864566 3.751050 6.271511 5.564686 43 H 4.950587 5.417258 7.179485 5.814166 3.496139 44 H 6.467932 4.457618 4.880124 7.254464 7.021475 45 H 6.339217 6.913849 8.605720 6.862369 4.846752 46 H 4.577635 5.051845 6.142415 4.720951 3.722644 47 H 8.289033 8.733296 10.412791 8.629398 6.866495 48 H 7.050405 7.368225 8.507826 7.059087 6.142034 16 17 18 19 20 16 C 0.000000 17 C 2.369806 0.000000 18 C 6.628681 6.794998 0.000000 19 C 1.383807 2.782882 7.990387 0.000000 20 C 2.755881 1.390624 8.133717 2.424378 0.000000 21 C 3.505468 4.151549 6.832443 4.226518 4.784618 22 C 6.653269 7.278615 1.367481 8.008327 8.548312 23 C 2.365040 2.384272 8.633722 1.386026 1.385010 24 C 7.897807 7.767529 1.475717 9.251503 9.140424 25 C 4.677908 4.178469 7.308239 5.290148 4.840814 26 C 9.121707 9.132128 2.510231 10.487121 10.499422 27 C 8.069273 7.525570 2.483457 9.376090 8.903931 28 C 10.310127 10.120150 3.780602 11.668332 11.500414 29 C 9.387524 8.690674 3.763105 10.676184 10.057470 30 C 10.430797 9.924651 4.269823 11.755864 11.302148 31 C 11.778252 11.143852 5.705177 13.088339 12.510934 32 H 2.753046 3.846051 4.310334 3.981416 4.815997 33 H 4.137737 4.473027 3.612479 5.461308 5.725208 34 H 2.924303 4.162975 4.688557 4.204470 5.161134 35 H 4.570980 3.833107 4.107392 5.593201 4.990929 36 H 3.385759 3.000767 5.355826 4.171965 3.851602 37 H 4.564678 4.627193 4.322443 5.532267 5.581774 38 H 3.997829 2.877101 4.909813 5.046629 4.191059 39 H 3.350239 1.082997 6.584816 3.865838 2.145908 40 H 2.151660 3.865253 8.645647 1.082425 3.409625 41 H 3.838909 2.163361 8.900481 3.399471 1.083103 42 H 3.405923 4.636719 7.082438 4.054165 5.150441 43 H 7.570219 8.315712 2.212044 8.914950 9.572479 44 H 5.562480 4.717728 8.035618 6.057838 5.271264 45 H 9.260531 9.533791 2.740517 10.626425 10.873825 46 H 7.291229 6.553976 2.671807 8.555952 7.924047 47 H 11.250125 11.155540 4.655328 12.615956 12.533511 48 H 9.712354 8.761020 4.630357 10.947221 10.095585 21 22 23 24 25 21 C 0.000000 22 C 6.881862 0.000000 23 C 4.794168 8.841905 0.000000 24 C 7.834504 2.538388 9.781429 0.000000 25 C 2.090524 7.713326 5.337660 8.010224 0.000000 26 C 8.959455 3.032854 11.088843 1.400356 9.212421 27 C 7.902220 3.763376 9.718291 1.400137 7.715997 28 C 9.988450 4.412959 12.186724 2.421563 10.029644 29 C 9.048632 4.946560 10.948258 2.421653 8.669445 30 C 10.029730 5.209001 12.124604 2.794300 9.784501 31 C 11.260955 6.620434 13.396129 4.229677 10.864004 32 H 4.832247 4.221901 4.843606 5.693701 5.970241 33 H 3.240218 3.838532 6.111539 4.607149 3.883934 34 H 2.645196 4.510072 5.149835 5.945717 4.135850 35 H 6.341671 4.878606 5.739973 4.914660 6.512265 36 H 6.020841 5.792186 4.341076 6.411269 6.495010 37 H 6.910534 4.658444 5.957330 5.393470 7.551779 38 H 3.706809 5.654388 5.090489 5.583102 3.187852 39 H 4.603507 7.258901 3.369686 7.386747 4.193930 40 H 4.714028 8.513580 2.161183 9.971236 6.017734 41 H 5.591648 9.418316 2.143918 9.810263 5.318382 42 H 1.080340 6.927777 4.875624 8.203933 3.149902 43 H 7.620429 1.079855 9.811895 2.943070 8.517472 44 H 3.134653 8.551709 5.900647 8.601815 1.080361 45 H 9.176059 2.745992 11.343089 2.161947 9.653806 46 H 7.212982 4.024210 8.803136 2.146125 6.908045 47 H 10.888697 5.076788 13.182735 3.404427 10.992048 48 H 9.315937 5.884834 11.089149 3.404744 8.698567 26 27 28 29 30 26 C 0.000000 27 C 2.413460 0.000000 28 C 1.385538 2.788319 0.000000 29 C 2.788255 1.385966 2.425663 0.000000 30 C 2.408215 2.408181 1.399769 1.399222 0.000000 31 C 3.720190 3.720909 2.454009 2.454574 1.435378 32 H 6.804716 6.146839 8.074016 7.525281 8.390099 33 H 5.748029 4.815082 6.820913 6.052708 6.952402 34 H 7.011974 6.349787 8.218268 7.659204 8.504242 35 H 6.209211 4.755795 7.159646 5.936178 7.043508 36 H 7.668949 6.417748 8.736847 7.655968 8.732622 37 H 6.493961 5.651857 7.607686 6.898504 7.785594 38 H 6.942328 5.169754 7.782311 6.244765 7.480575 39 H 8.779722 6.966950 9.660041 8.039443 9.332352 40 H 11.148908 10.203339 12.378835 11.530661 12.554988 41 H 11.191973 9.446560 12.120309 10.521566 11.816804 42 H 9.260636 8.437918 10.372058 9.642171 10.546221 43 H 2.930850 4.299492 4.259549 5.300456 5.284331 44 H 9.807566 8.157194 10.517418 8.991373 10.145438 45 H 1.084345 3.401881 2.131997 3.872434 3.385285 46 H 3.391876 1.083511 3.871769 2.146723 3.393942 47 H 2.147096 3.872288 1.083988 3.407472 2.157076 48 H 3.872323 2.147825 3.407447 1.084076 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.796791 0.000000 33 H 8.266302 3.314921 0.000000 34 H 9.868277 2.595273 1.778606 0.000000 35 H 8.292816 3.058508 4.276899 4.727827 0.000000 36 H 10.020023 2.493837 4.742107 4.532873 1.776047 37 H 9.104507 2.475474 4.896662 4.856704 1.774496 38 H 8.646926 4.034885 2.568279 3.478299 3.477089 39 H 10.482647 4.300053 4.508519 4.619380 3.513600 40 H 13.914144 4.513240 6.141340 4.679416 6.470447 41 H 12.962097 5.791036 6.572839 6.161508 5.545219 42 H 11.825831 4.755025 3.634092 2.541516 6.740127 43 H 6.624525 5.157610 4.669487 5.284437 5.936727 44 H 11.129598 6.907433 4.773923 5.187479 7.119736 45 H 4.583948 6.830202 6.005000 7.066006 6.642590 46 H 4.598456 5.585174 4.269354 5.814671 3.952075 47 H 2.675068 8.948885 7.736425 9.076882 8.160423 48 H 2.675714 8.056715 6.502893 8.162360 6.180696 36 37 38 39 40 36 H 0.000000 37 H 1.772590 0.000000 38 H 3.976548 4.813243 0.000000 39 H 3.139675 4.681537 2.399556 0.000000 40 H 4.982747 6.188889 6.023453 4.948185 0.000000 41 H 4.513168 6.280413 4.739073 2.495003 4.297512 42 H 6.247176 7.042451 4.523545 5.259600 4.309766 43 H 6.831121 5.625399 6.642790 8.316913 9.352775 44 H 7.182428 8.308153 3.712043 4.569614 6.816125 45 H 7.950433 6.657879 7.495589 9.291911 11.200511 46 H 5.623735 5.094672 4.210771 5.939505 9.435452 47 H 9.705802 8.494730 8.828883 10.721141 13.289269 48 H 7.924988 7.345089 6.299395 8.004450 11.858941 41 42 43 44 45 41 H 0.000000 42 H 6.047924 0.000000 43 H 10.461520 7.598343 0.000000 44 H 5.549826 4.165655 9.358815 0.000000 45 H 11.635815 9.355189 2.296764 10.330584 0.000000 46 H 8.422874 7.817815 4.765082 7.319462 4.294304 47 H 13.173605 11.225767 4.717115 11.489904 2.455643 48 H 10.456949 10.003205 6.316409 8.897246 4.956471 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.479266 4.302190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833456 0.0627753 0.0597109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08960 -24.85823 -24.84693 -19.27808 -14.55723 Alpha occ. eigenvalues -- -14.49454 -14.46308 -14.46274 -14.45643 -10.40535 Alpha occ. eigenvalues -- -10.40121 -10.38923 -10.37944 -10.37855 -10.35984 Alpha occ. eigenvalues -- -10.35803 -10.35292 -10.35244 -10.35206 -10.34262 Alpha occ. eigenvalues -- -10.33748 -10.33175 -10.33047 -10.32935 -10.32546 Alpha occ. eigenvalues -- -10.32279 -10.32255 -10.32106 -10.31796 -10.31542 Alpha occ. eigenvalues -- -10.29233 -8.10923 -6.05827 -6.05461 -6.05162 Alpha occ. eigenvalues -- -1.34477 -1.33701 -1.20260 -1.14388 -1.08320 Alpha occ. eigenvalues -- -1.02058 -1.01755 -0.98498 -0.98380 -0.95925 Alpha occ. eigenvalues -- -0.93000 -0.91183 -0.90185 -0.87508 -0.86862 Alpha occ. eigenvalues -- -0.86761 -0.84743 -0.83045 -0.77312 -0.75566 Alpha occ. eigenvalues -- -0.73778 -0.73686 -0.73515 -0.72398 -0.70412 Alpha occ. eigenvalues -- -0.69718 -0.68418 -0.66196 -0.65513 -0.64184 Alpha occ. eigenvalues -- -0.63663 -0.63214 -0.61444 -0.61079 -0.59215 Alpha occ. eigenvalues -- -0.58738 -0.57876 -0.57008 -0.56645 -0.56104 Alpha occ. eigenvalues -- -0.55703 -0.54852 -0.54095 -0.53805 -0.53175 Alpha occ. eigenvalues -- -0.52751 -0.52493 -0.52281 -0.51942 -0.51339 Alpha occ. eigenvalues -- -0.50335 -0.49432 -0.49023 -0.48035 -0.47735 Alpha occ. eigenvalues -- -0.46486 -0.46298 -0.45841 -0.45365 -0.45071 Alpha occ. eigenvalues -- -0.44935 -0.44669 -0.44372 -0.44007 -0.43267 Alpha occ. eigenvalues -- -0.42157 -0.41326 -0.38818 -0.37974 -0.37832 Alpha occ. eigenvalues -- -0.37555 -0.36401 -0.35921 -0.35467 -0.34970 Alpha occ. eigenvalues -- -0.34259 -0.32738 -0.30363 Alpha virt. eigenvalues -- -0.00106 0.03715 0.05048 0.05285 0.06139 Alpha virt. eigenvalues -- 0.06819 0.08339 0.10670 0.11033 0.11675 Alpha virt. eigenvalues -- 0.15517 0.16131 0.17305 0.18060 0.18158 Alpha virt. eigenvalues -- 0.19649 0.20073 0.20540 0.21047 0.22157 Alpha virt. eigenvalues -- 0.22198 0.22789 0.22878 0.23235 0.24198 Alpha virt. eigenvalues -- 0.24632 0.24844 0.25036 0.25774 0.26011 Alpha virt. eigenvalues -- 0.26433 0.27306 0.27755 0.28231 0.28642 Alpha virt. eigenvalues -- 0.29176 0.29627 0.29965 0.31060 0.32049 Alpha virt. eigenvalues -- 0.32697 0.32934 0.33480 0.34430 0.34899 Alpha virt. eigenvalues -- 0.36464 0.37485 0.37910 0.37944 0.39720 Alpha virt. eigenvalues -- 0.40437 0.40989 0.41997 0.42936 0.44346 Alpha virt. eigenvalues -- 0.45185 0.45728 0.46487 0.47882 0.47976 Alpha virt. eigenvalues -- 0.51022 0.51463 0.51822 0.52932 0.56028 Alpha virt. eigenvalues -- 0.56307 0.57561 0.57797 0.58502 0.59504 Alpha virt. eigenvalues -- 0.59537 0.59783 0.60186 0.60848 0.61847 Alpha virt. eigenvalues -- 0.61931 0.62460 0.62622 0.62840 0.64010 Alpha virt. eigenvalues -- 0.64315 0.65094 0.65317 0.66073 0.66152 Alpha virt. eigenvalues -- 0.66337 0.66670 0.67201 0.67498 0.67917 Alpha virt. eigenvalues -- 0.68818 0.68871 0.69662 0.69881 0.70829 Alpha virt. eigenvalues -- 0.71355 0.72654 0.72947 0.73314 0.73418 Alpha virt. eigenvalues -- 0.73827 0.74197 0.74271 0.74587 0.75730 Alpha virt. eigenvalues -- 0.76500 0.77746 0.78751 0.79767 0.80380 Alpha virt. eigenvalues -- 0.80534 0.81593 0.82442 0.82558 0.83907 Alpha virt. eigenvalues -- 0.84596 0.85165 0.86089 0.86475 0.86861 Alpha virt. eigenvalues -- 0.87066 0.87657 0.87974 0.88654 0.89180 Alpha virt. eigenvalues -- 0.89562 0.90358 0.90626 0.90981 0.91661 Alpha virt. eigenvalues -- 0.91970 0.92272 0.92322 0.93616 0.94135 Alpha virt. eigenvalues -- 0.94804 0.94915 0.95915 0.96144 0.96206 Alpha virt. eigenvalues -- 0.96996 0.97395 0.97925 0.98506 0.99341 Alpha virt. eigenvalues -- 1.00203 1.01175 1.01689 1.02811 1.03623 Alpha virt. eigenvalues -- 1.03679 1.04462 1.06034 1.06118 1.06692 Alpha virt. eigenvalues -- 1.07351 1.07769 1.08316 1.09821 1.10561 Alpha virt. eigenvalues -- 1.11878 1.12609 1.12969 1.15048 1.16650 Alpha virt. eigenvalues -- 1.17625 1.19420 1.20395 1.21244 1.21723 Alpha virt. eigenvalues -- 1.23067 1.23728 1.24510 1.24870 1.25771 Alpha virt. eigenvalues -- 1.26801 1.27425 1.29075 1.29778 1.30106 Alpha virt. eigenvalues -- 1.30991 1.31164 1.31825 1.33658 1.35180 Alpha virt. eigenvalues -- 1.35738 1.36725 1.37248 1.39021 1.39444 Alpha virt. eigenvalues -- 1.40311 1.40933 1.42614 1.43208 1.44108 Alpha virt. eigenvalues -- 1.44680 1.45246 1.45427 1.45976 1.46227 Alpha virt. eigenvalues -- 1.46414 1.47130 1.47758 1.48246 1.49556 Alpha virt. eigenvalues -- 1.50924 1.51290 1.51543 1.52668 1.53422 Alpha virt. eigenvalues -- 1.54076 1.55633 1.56449 1.57188 1.58389 Alpha virt. eigenvalues -- 1.59789 1.60178 1.60269 1.61461 1.62434 Alpha virt. eigenvalues -- 1.65237 1.66929 1.68662 1.70604 1.71263 Alpha virt. eigenvalues -- 1.72581 1.73946 1.75728 1.76810 1.78572 Alpha virt. eigenvalues -- 1.80214 1.81385 1.83198 1.83345 1.83598 Alpha virt. eigenvalues -- 1.84462 1.85194 1.85562 1.86530 1.87877 Alpha virt. eigenvalues -- 1.88427 1.88771 1.89198 1.89770 1.90070 Alpha virt. eigenvalues -- 1.90419 1.91309 1.93113 1.93791 1.94321 Alpha virt. eigenvalues -- 1.95312 1.96622 1.97207 1.98230 1.99580 Alpha virt. eigenvalues -- 1.99932 2.00538 2.00703 2.01443 2.01681 Alpha virt. eigenvalues -- 2.02039 2.02344 2.03471 2.04092 2.04834 Alpha virt. eigenvalues -- 2.05064 2.05973 2.06428 2.06901 2.08363 Alpha virt. eigenvalues -- 2.09002 2.09125 2.10539 2.12076 2.13456 Alpha virt. eigenvalues -- 2.13687 2.14472 2.14780 2.15016 2.16646 Alpha virt. eigenvalues -- 2.16970 2.17868 2.18798 2.19277 2.20359 Alpha virt. eigenvalues -- 2.20679 2.21321 2.23036 2.23771 2.24481 Alpha virt. eigenvalues -- 2.26207 2.26928 2.28955 2.30014 2.30963 Alpha virt. eigenvalues -- 2.31801 2.32765 2.33071 2.33910 2.34236 Alpha virt. eigenvalues -- 2.35524 2.35725 2.36311 2.36854 2.37590 Alpha virt. eigenvalues -- 2.38406 2.39245 2.39549 2.40869 2.41608 Alpha virt. eigenvalues -- 2.43358 2.43759 2.44098 2.45498 2.46249 Alpha virt. eigenvalues -- 2.47226 2.48385 2.48523 2.49393 2.49661 Alpha virt. eigenvalues -- 2.50634 2.52425 2.53662 2.54163 2.54963 Alpha virt. eigenvalues -- 2.56309 2.57174 2.57389 2.58193 2.58657 Alpha virt. eigenvalues -- 2.58952 2.60933 2.61769 2.62292 2.64097 Alpha virt. eigenvalues -- 2.64693 2.65672 2.66302 2.66591 2.67040 Alpha virt. eigenvalues -- 2.67297 2.67835 2.68425 2.69538 2.69952 Alpha virt. eigenvalues -- 2.70268 2.72449 2.73163 2.74254 2.74412 Alpha virt. eigenvalues -- 2.75425 2.76933 2.77573 2.78297 2.78531 Alpha virt. eigenvalues -- 2.80253 2.81593 2.83216 2.84076 2.84694 Alpha virt. eigenvalues -- 2.85443 2.86491 2.87977 2.88696 2.90603 Alpha virt. eigenvalues -- 2.91653 2.91938 2.92739 2.94585 2.97278 Alpha virt. eigenvalues -- 2.98400 3.00042 3.00082 3.02029 3.03181 Alpha virt. eigenvalues -- 3.05613 3.06275 3.10231 3.13195 3.13908 Alpha virt. eigenvalues -- 3.14300 3.15533 3.17585 3.19017 3.21362 Alpha virt. eigenvalues -- 3.22471 3.26423 3.27728 3.27977 3.28416 Alpha virt. eigenvalues -- 3.32705 3.34224 3.34991 3.39598 3.40582 Alpha virt. eigenvalues -- 3.44569 3.45113 3.47614 3.48893 3.54630 Alpha virt. eigenvalues -- 3.55605 3.56320 3.56758 3.58774 3.60774 Alpha virt. eigenvalues -- 3.62885 3.64917 3.65940 3.87242 3.89193 Alpha virt. eigenvalues -- 3.92801 4.04825 4.11920 4.14533 4.17119 Alpha virt. eigenvalues -- 4.17479 4.18967 4.22691 4.23938 4.24151 Alpha virt. eigenvalues -- 4.26179 4.27611 4.31849 4.36481 4.40569 Alpha virt. eigenvalues -- 4.45337 4.45752 4.50337 4.51344 4.52633 Alpha virt. eigenvalues -- 4.52841 4.57230 4.61061 4.68801 4.72561 Alpha virt. eigenvalues -- 4.72772 4.84713 4.95184 4.99744 5.39778 Alpha virt. eigenvalues -- 5.81227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346535 -0.000082 -0.000000 0.000020 0.000026 -0.084999 2 F -0.000082 9.108290 -0.000001 0.000014 -0.000859 -0.000000 3 F -0.000000 -0.000001 9.090357 0.000000 -0.000000 -0.000000 4 O 0.000020 0.000014 0.000000 8.222181 -0.004895 0.003366 5 N 0.000026 -0.000859 -0.000000 -0.004895 6.732966 0.000014 6 N -0.084999 -0.000000 -0.000000 0.003366 0.000014 6.857894 7 N -0.000001 -0.000005 -0.000000 -0.014856 0.269146 0.000002 8 N 0.000000 0.000008 -0.000000 -0.000012 -0.077264 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002292 0.001138 0.000000 0.226059 -0.040523 -0.003070 11 C -0.059235 -0.006191 -0.000000 -0.062966 0.003522 -0.061809 12 C 0.002724 -0.002069 -0.000000 -0.043564 0.235336 -0.003422 13 C -0.000184 -0.058423 0.000027 -0.056264 -0.011144 0.000044 14 C 0.002817 0.000084 -0.000000 -0.002115 -0.000081 -0.005101 15 C 0.308006 0.000005 0.000000 -0.003011 0.000330 0.458813 16 C -0.000057 0.271379 0.003215 0.002942 -0.000321 -0.000001 17 C 0.000004 0.002808 0.003105 -0.005511 0.000761 0.000002 18 C -0.082004 0.000000 -0.000000 0.000317 -0.000004 0.439991 19 C -0.000001 -0.037205 -0.036144 -0.000048 -0.000030 0.000000 20 C -0.000000 -0.000024 -0.039850 0.001005 0.000004 0.000000 21 C -0.000001 0.000269 0.000000 -0.000174 0.392006 -0.000000 22 C 0.315559 0.000000 0.000000 -0.000012 -0.000001 -0.109898 23 C -0.000000 0.002512 0.285113 -0.000015 0.000022 0.000000 24 C 0.003315 0.000000 -0.000000 0.000023 -0.000000 -0.067499 25 C 0.000000 -0.000001 0.000000 0.000182 -0.112194 -0.000000 26 C 0.000208 0.000000 0.000000 0.000000 0.000000 0.004311 27 C 0.000139 -0.000000 0.000000 -0.000108 0.000000 -0.006160 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000111 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000771 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 -0.001462 0.013147 0.000000 0.003036 -0.000003 0.003643 33 H -0.001622 0.000157 0.000000 -0.000364 -0.035368 0.002033 34 H 0.001430 0.010805 0.000000 0.003316 -0.032775 0.000163 35 H 0.000198 -0.000002 -0.000000 0.007035 -0.000002 0.006634 36 H -0.000157 0.000007 0.000000 -0.000342 -0.000001 0.000224 37 H 0.000971 -0.000000 0.000000 0.000185 0.000001 -0.000298 38 H 0.000009 0.000001 0.000000 0.291888 -0.007288 0.000013 39 H 0.000000 -0.000017 -0.000020 0.019373 0.000050 -0.000000 40 H 0.000000 -0.000563 -0.001602 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001018 0.000003 -0.000001 0.000000 42 H -0.000000 0.000998 -0.000000 0.000000 -0.040344 -0.000000 43 H -0.027567 0.000000 -0.000000 -0.000000 0.000000 0.003652 44 H 0.000000 -0.000000 0.000000 0.000004 0.004557 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000104 -0.000000 -0.000000 0.000470 -0.000000 0.015387 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002292 -0.059235 0.002724 2 F -0.000005 0.000008 0.000000 0.001138 -0.006191 -0.002069 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014856 -0.000012 -0.000000 0.226059 -0.062966 -0.043564 5 N 0.269146 -0.077264 0.000000 -0.040523 0.003522 0.235336 6 N 0.000002 0.000000 -0.000000 -0.003070 -0.061809 -0.003422 7 N 6.816235 -0.065726 -0.000000 -0.000627 0.000042 -0.054080 8 N -0.065726 6.738364 0.000000 -0.000130 0.000000 0.005221 9 N -0.000000 0.000000 6.691620 -0.000000 0.000000 0.000000 10 C -0.000627 -0.000130 -0.000000 4.912604 0.354929 0.339759 11 C 0.000042 0.000000 0.000000 0.354929 5.116316 -0.051805 12 C -0.054080 0.005221 0.000000 0.339759 -0.051805 5.027065 13 C -0.001205 -0.000630 -0.000000 0.283551 -0.065200 -0.069060 14 C -0.000001 -0.000000 -0.000000 -0.043892 0.353648 0.004947 15 C -0.000016 -0.000000 0.000000 -0.039954 0.320257 -0.007688 16 C 0.000025 -0.000151 0.000000 -0.050044 0.000120 -0.004524 17 C 0.000836 -0.000150 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0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000098 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000083 -0.000000 -0.000000 0.000000 0.000000 43 H 0.463486 -0.000000 0.001731 -0.000008 -0.000001 0.000000 44 H -0.000000 0.492124 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001731 -0.000000 0.533195 -0.000116 -0.003714 0.000013 46 H -0.000008 -0.000000 -0.000116 0.517572 0.000012 -0.003752 47 H -0.000001 0.000000 -0.003714 0.000012 0.511008 -0.000116 48 H 0.000000 0.000000 0.000013 -0.003752 -0.000116 0.511712 Mulliken charges: 1 1 S 0.277602 2 F -0.306184 3 F -0.303183 4 O -0.587162 5 N -0.275646 6 N -0.454593 7 N -0.325757 8 N -0.508354 9 N -0.511680 10 C 0.243710 11 C -0.131981 12 C -0.104039 13 C -0.007364 14 C -0.358972 15 C 0.047366 16 C 0.337225 17 C -0.149944 18 C 0.244768 19 C -0.244950 20 C -0.192472 21 C 0.261435 22 C -0.382270 23 C 0.368745 24 C 0.069045 25 C 0.203740 26 C -0.159045 27 C -0.149736 28 C -0.120994 29 C -0.116179 30 C 0.045125 31 C 0.264827 32 H 0.148444 33 H 0.188259 34 H 0.173804 35 H 0.155171 36 H 0.134520 37 H 0.137737 38 H 0.347623 39 H 0.159420 40 H 0.180295 41 H 0.166101 42 H 0.199411 43 H 0.198497 44 H 0.175494 45 H 0.153423 46 H 0.164341 47 H 0.172374 48 H 0.172001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277602 2 F -0.306184 3 F -0.303183 4 O -0.239539 5 N -0.275646 6 N -0.454593 7 N -0.325757 8 N -0.508354 9 N -0.511680 10 C 0.243710 11 C 0.016462 12 C 0.258025 13 C -0.007364 14 C 0.068457 15 C 0.047366 16 C 0.337225 17 C 0.009476 18 C 0.244768 19 C -0.064655 20 C -0.026371 21 C 0.460846 22 C -0.183773 23 C 0.368745 24 C 0.069045 25 C 0.379235 26 C -0.005622 27 C 0.014605 28 C 0.051380 29 C 0.055822 30 C 0.045125 31 C 0.264827 Electronic spatial extent (au): = 17314.5191 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8368 Y= -3.2485 Z= 5.1474 Tot= 7.7746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.4047 YY= -189.3819 ZZ= -165.9703 XY= -5.1888 XZ= 25.6821 YZ= -6.4378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8191 YY= 12.2038 ZZ= 35.6153 XY= -5.1888 XZ= 25.6821 YZ= -6.4378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.5034 YYY= 12.2333 ZZZ= -39.3814 XYY= 11.6265 XXY= -152.5059 XXZ= 222.0715 XZZ= -31.7811 YZZ= 15.4547 YYZ= -34.6481 XYZ= 20.1470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25393.2530 YYYY= -2848.8609 ZZZZ= -1919.0781 XXXY= -681.6329 XXXZ= 1631.6270 YYYX= 390.1251 YYYZ= 91.5116 ZZZX= 44.9672 ZZZY= 176.8529 XXYY= -3859.9133 XXZZ= -3381.1642 YYZZ= -785.3406 XXYZ= 84.7912 YYXZ= 58.4850 ZZXY= -30.8290 N-N= 3.103376994977D+03 E-N=-1.040738519691D+04 KE= 1.781646011707D+03 A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 20:10:11 2023. Job cpu time: 2 days 8 hours 55 minutes 32.1 seconds. Elapsed time: 0 days 14 hours 14 minutes 50.4 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1